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 2a0u_1_A DATA FIRST_RESID 11 DATA SEQUENCE SKPHHATLES IKYTPGSLRL LDQRKLPLET VFDDVLTVED IWSAIKEXRV DATA SEQUENCE RGAPAIAVSA ALGIAVATQR KAANGELKSG REVQTFLLTS CDFVXTSRPT DATA SEQUENCE AVNLFNCLRD LKAQVDKLDP TKAAAEVAQA FVELAEAVYT NDVAFNEGIX DATA SEQUENCE RHGAAHILAA AKAEGRDKVS ILTICNTGAL ATSRYGTALG VVRQLFYDGK DATA SEQUENCE LERVYACETR PWNQGARLTV YECVQEDIPC TLICDGAASS LXLNRKIDAV DATA SEQUENCE VVGADRICQN GDTANKIGTY NLAVSAKFHG VKLYVAAPTT TLDVKTASGN DATA SEQUENCE HVEIEEREPT EITTNLVTKQ RVVADGPHLS IWNPVFDITP SELITGGIIT DATA SEQUENCE EKGVQAPAAS APYYDIASII AQA 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.607 174.600 0.011 0.000 1.055 11 S CA 0.000 58.211 58.200 0.018 0.000 1.107 11 S CB 0.000 63.225 63.200 0.041 0.000 0.593 12 K N 2.866 123.261 120.400 -0.007 0.000 2.237 12 K HA 0.407 4.727 4.320 0.000 0.000 0.270 12 K C -2.540 174.041 176.600 -0.031 0.000 1.015 12 K CA -1.622 54.647 56.287 -0.030 0.000 0.949 12 K CB 0.282 32.752 32.500 -0.050 0.000 0.976 12 K HN 0.445 nan 8.250 nan 0.000 0.472 13 P HA 0.078 nan 4.420 nan 0.000 0.280 13 P C -0.477 176.766 177.300 -0.095 0.000 1.244 13 P CA -0.157 62.864 63.100 -0.130 0.000 0.784 13 P CB 0.429 31.936 31.700 -0.323 0.000 0.913 14 H N 4.242 123.301 119.070 -0.018 0.000 2.764 14 H HA 0.164 4.720 4.556 0.000 0.000 0.341 14 H C 0.408 175.803 175.328 0.111 0.000 1.072 14 H CA 0.954 57.030 56.048 0.045 0.000 1.444 14 H CB -0.197 29.623 29.762 0.096 0.000 1.458 14 H HN 0.791 nan 8.280 nan 0.000 0.572 15 H N 0.427 119.643 119.070 0.244 0.000 4.744 15 H HA -0.108 4.448 4.556 0.000 0.000 0.269 15 H C -1.608 173.780 175.328 0.101 0.000 0.559 15 H CA -0.005 56.168 56.048 0.209 0.000 0.714 15 H CB -1.249 28.721 29.762 0.346 0.000 0.942 15 H HN 0.863 nan 8.280 nan 0.000 0.311 16 A N 4.140 127.023 122.820 0.105 0.000 2.537 16 A HA 0.390 4.710 4.320 0.000 0.000 0.260 16 A C 0.696 178.229 177.584 -0.085 0.000 1.082 16 A CA 0.527 52.563 52.037 -0.002 0.000 0.765 16 A CB -0.316 18.720 19.000 0.059 0.000 1.019 16 A HN 0.963 nan 8.150 nan 0.000 0.507 17 T N 3.921 118.414 114.554 -0.101 0.000 2.905 17 T HA 0.171 4.521 4.350 0.000 0.000 0.299 17 T C 0.372 175.113 174.700 0.068 0.000 1.024 17 T CA 0.020 62.113 62.100 -0.012 0.000 1.151 17 T CB -0.183 68.682 68.868 -0.005 0.000 0.987 17 T HN 0.363 nan 8.240 nan 0.000 0.535 18 L N 4.530 125.844 121.223 0.151 0.000 2.562 18 L HA 0.113 4.454 4.340 0.000 0.000 0.271 18 L C 1.107 178.081 176.870 0.174 0.000 1.167 18 L CA 0.533 55.500 54.840 0.210 0.000 0.917 18 L CB -0.384 41.853 42.059 0.297 0.000 1.187 18 L HN 0.659 nan 8.230 nan 0.000 0.482 19 E N 1.106 121.412 120.200 0.178 0.000 2.191 19 E HA 0.327 4.677 4.350 0.000 0.000 0.278 19 E C 0.361 177.100 176.600 0.233 0.000 0.972 19 E CA -0.245 56.258 56.400 0.171 0.000 0.804 19 E CB 1.233 31.017 29.700 0.140 0.000 1.110 19 E HN 0.531 nan 8.360 nan 0.000 0.394 20 S N 3.110 118.919 115.700 0.180 0.000 2.461 20 S HA 0.039 4.509 4.470 0.000 0.000 0.228 20 S C 0.845 175.569 174.600 0.206 0.000 1.005 20 S CA 0.130 58.420 58.200 0.150 0.000 0.942 20 S CB -0.386 62.871 63.200 0.096 0.000 0.776 20 S HN 0.541 nan 8.310 nan 0.000 0.514 21 I N 1.501 122.209 120.570 0.231 0.000 2.382 21 I HA 0.396 4.566 4.170 0.000 0.000 0.286 21 I C -0.341 175.901 176.117 0.209 0.000 1.002 21 I CA -0.435 61.003 61.300 0.230 0.000 1.135 21 I CB 1.819 39.968 38.000 0.248 0.000 1.288 21 I HN -0.029 nan 8.210 nan 0.000 0.448 22 K N 6.808 127.318 120.400 0.183 0.000 2.404 22 K HA 0.336 4.656 4.320 0.000 0.000 0.257 22 K C -1.681 174.954 176.600 0.057 0.000 1.026 22 K CA -0.581 55.746 56.287 0.067 0.000 0.951 22 K CB 0.874 33.339 32.500 -0.059 0.000 1.203 22 K HN 0.503 nan 8.250 nan 0.000 0.446 23 Y N 2.194 122.414 120.300 -0.133 0.000 2.364 23 Y HA 0.443 4.993 4.550 0.000 0.000 0.340 23 Y C -0.903 174.906 175.900 -0.151 0.000 0.975 23 Y CA -0.344 57.664 58.100 -0.154 0.000 1.089 23 Y CB 2.117 40.432 38.460 -0.243 0.000 1.192 23 Y HN 0.451 nan 8.280 nan 0.000 0.454 24 T N 7.532 121.574 114.554 -0.853 0.000 2.933 24 T HA 0.418 4.768 4.350 0.000 0.000 0.305 24 T C -3.080 171.071 174.700 -0.915 0.000 1.092 24 T CA -2.170 59.498 62.100 -0.719 0.000 1.008 24 T CB 1.398 70.064 68.868 -0.336 0.000 1.102 24 T HN 0.418 nan 8.240 nan 0.000 0.469 25 P HA 0.154 nan 4.420 nan 0.000 0.252 25 P C 0.868 178.020 177.300 -0.246 0.000 1.147 25 P CA 1.800 64.695 63.100 -0.342 0.000 0.779 25 P CB -0.200 31.417 31.700 -0.138 0.000 0.733 26 G N 1.821 110.517 108.800 -0.175 0.000 2.176 26 G HA2 -0.179 3.781 3.960 0.000 0.000 0.232 26 G HA3 -0.179 3.781 3.960 0.000 0.000 0.232 26 G C 0.157 175.007 174.900 -0.084 0.000 0.986 26 G CA 0.107 45.160 45.100 -0.079 0.000 0.643 26 G HN 0.832 nan 8.290 nan 0.000 0.522 27 S N -0.826 114.771 115.700 -0.171 0.000 2.603 27 S HA 0.692 5.162 4.470 0.000 0.000 0.274 27 S C -1.362 173.190 174.600 -0.081 0.000 1.168 27 S CA -0.431 57.704 58.200 -0.108 0.000 0.963 27 S CB 1.496 64.621 63.200 -0.125 0.000 1.078 27 S HN 1.434 nan 8.310 nan 0.000 0.477 28 L N 4.972 126.228 121.223 0.055 0.000 2.381 28 L HA 0.734 5.074 4.340 0.000 0.000 0.274 28 L C -0.835 176.100 176.870 0.108 0.000 0.988 28 L CA -0.122 54.799 54.840 0.134 0.000 0.824 28 L CB 1.545 43.731 42.059 0.213 0.000 1.263 28 L HN 0.776 nan 8.230 nan 0.000 0.410 29 R N 5.152 125.722 120.500 0.117 0.000 2.534 29 R HA 0.734 5.074 4.340 0.000 0.000 0.301 29 R C -1.452 175.009 176.300 0.268 0.000 0.961 29 R CA -0.637 55.565 56.100 0.168 0.000 0.871 29 R CB 1.870 32.235 30.300 0.109 0.000 1.170 29 R HN 0.580 nan 8.270 nan 0.000 0.446 30 L N 3.762 125.140 121.223 0.258 0.000 2.341 30 L HA 0.416 4.756 4.340 0.000 0.000 0.278 30 L C -0.613 176.315 176.870 0.097 0.000 1.005 30 L CA -1.184 53.776 54.840 0.200 0.000 0.818 30 L CB 1.729 43.856 42.059 0.114 0.000 1.259 30 L HN 0.379 nan 8.230 nan 0.000 0.418 31 L N 3.141 124.317 121.223 -0.078 0.000 2.455 31 L HA 0.103 4.443 4.340 0.000 0.000 0.272 31 L C 0.273 177.007 176.870 -0.227 0.000 1.174 31 L CA 0.351 54.888 54.840 -0.505 0.000 0.869 31 L CB 0.367 42.095 42.059 -0.551 0.000 1.130 31 L HN 0.454 nan 8.230 nan 0.000 0.474 32 D N 4.131 124.393 120.400 -0.230 0.000 2.383 32 D HA 0.019 4.659 4.640 0.000 0.000 0.245 32 D C 0.634 176.877 176.300 -0.095 0.000 1.263 32 D CA 0.295 54.233 54.000 -0.104 0.000 0.936 32 D CB 0.692 41.441 40.800 -0.085 0.000 1.053 32 D HN 0.669 nan 8.370 nan 0.000 0.507 33 Q N 2.275 122.073 119.800 -0.003 0.000 2.488 33 Q HA -0.036 4.304 4.340 0.000 0.000 0.211 33 Q C 1.477 177.509 176.000 0.054 0.000 0.967 33 Q CA 0.479 56.314 55.803 0.053 0.000 0.926 33 Q CB 0.420 29.264 28.738 0.176 0.000 0.992 33 Q HN 0.412 nan 8.270 nan 0.000 0.506 34 R N 0.437 120.957 120.500 0.033 0.000 2.148 34 R HA -0.031 4.309 4.340 0.000 0.000 0.223 34 R C 1.581 177.733 176.300 -0.247 0.000 1.088 34 R CA 0.832 56.832 56.100 -0.166 0.000 0.985 34 R CB 0.117 30.406 30.300 -0.018 0.000 0.880 34 R HN 0.091 nan 8.270 nan 0.000 0.451 35 K N -0.081 120.213 120.400 -0.177 0.000 2.361 35 K HA 0.099 4.419 4.320 0.000 0.000 0.194 35 K C -0.028 176.447 176.600 -0.208 0.000 1.032 35 K CA -0.133 56.049 56.287 -0.175 0.000 1.048 35 K CB 0.311 32.732 32.500 -0.132 0.000 0.842 35 K HN -0.071 nan 8.250 nan 0.000 0.526 36 L N 2.216 123.287 121.223 -0.253 0.000 2.461 36 L HA 0.027 4.367 4.340 0.000 0.000 0.272 36 L C -1.531 175.169 176.870 -0.284 0.000 1.197 36 L CA -1.052 53.586 54.840 -0.335 0.000 0.836 36 L CB 0.329 42.131 42.059 -0.428 0.000 1.105 36 L HN -0.010 nan 8.230 nan 0.000 0.477 37 P HA 0.007 nan 4.420 nan 0.000 0.261 37 P C 1.252 178.448 177.300 -0.173 0.000 1.268 37 P CA 0.231 63.138 63.100 -0.322 0.000 0.833 37 P CB 0.504 32.143 31.700 -0.103 0.000 1.231 38 L N -0.019 121.124 121.223 -0.132 0.000 2.093 38 L HA 0.053 4.393 4.340 0.000 0.000 0.208 38 L C 1.046 177.871 176.870 -0.075 0.000 1.085 38 L CA 1.614 56.406 54.840 -0.080 0.000 0.755 38 L CB -1.151 40.863 42.059 -0.075 0.000 0.904 38 L HN 0.118 nan 8.230 nan 0.000 0.435 39 E N -1.098 119.035 120.200 -0.111 0.000 2.248 39 E HA 0.305 4.655 4.350 0.000 0.000 0.267 39 E C -0.727 175.796 176.600 -0.128 0.000 0.877 39 E CA -0.255 56.090 56.400 -0.092 0.000 0.759 39 E CB 1.915 31.566 29.700 -0.082 0.000 1.182 39 E HN -0.129 nan 8.360 nan 0.000 0.418 40 T N 2.035 116.539 114.554 -0.084 0.000 2.874 40 T HA 0.352 4.703 4.350 0.000 0.000 0.321 40 T C -0.617 174.031 174.700 -0.086 0.000 1.075 40 T CA -0.456 61.580 62.100 -0.107 0.000 0.966 40 T CB 0.380 69.251 68.868 0.005 0.000 1.001 40 T HN 0.085 nan 8.240 nan 0.000 0.476 41 V N 4.239 124.033 119.914 -0.200 0.000 2.588 41 V HA 0.577 4.697 4.120 0.000 0.000 0.304 41 V C -0.870 175.068 176.094 -0.260 0.000 1.042 41 V CA -0.998 61.233 62.300 -0.114 0.000 0.877 41 V CB 1.539 33.322 31.823 -0.067 0.000 0.996 41 V HN 0.739 nan 8.190 nan 0.000 0.425 42 F N 2.222 122.180 119.950 0.013 0.000 2.458 42 F HA 0.570 5.097 4.527 0.000 0.000 0.336 42 F C 0.305 176.118 175.800 0.022 0.000 1.114 42 F CA -0.473 57.539 58.000 0.020 0.000 0.987 42 F CB 1.660 40.671 39.000 0.019 0.000 1.130 42 F HN 0.415 nan 8.300 nan 0.000 0.458 43 D N 2.334 122.846 120.400 0.187 0.000 2.362 43 D HA 0.166 4.806 4.640 0.000 0.000 0.247 43 D C -0.914 175.465 176.300 0.132 0.000 1.050 43 D CA -0.480 53.596 54.000 0.128 0.000 0.839 43 D CB 1.894 42.744 40.800 0.083 0.000 1.283 43 D HN 0.399 nan 8.370 nan 0.000 0.477 44 D N 0.830 121.291 120.400 0.102 0.000 2.390 44 D HA 0.099 4.739 4.640 0.000 0.000 0.249 44 D C -0.095 176.259 176.300 0.091 0.000 1.144 44 D CA 0.071 54.123 54.000 0.087 0.000 0.880 44 D CB 1.586 42.423 40.800 0.062 0.000 1.182 44 D HN -0.034 nan 8.370 nan 0.000 0.451 45 V N 4.606 124.579 119.914 0.099 0.000 2.318 45 V HA 0.133 4.253 4.120 0.000 0.000 0.271 45 V C 1.198 177.352 176.094 0.101 0.000 1.030 45 V CA -0.243 62.121 62.300 0.107 0.000 0.844 45 V CB 1.000 32.896 31.823 0.121 0.000 1.015 45 V HN 0.447 nan 8.190 nan 0.000 0.460 46 L N 3.345 124.624 121.223 0.094 0.000 2.537 46 L HA 0.237 4.577 4.340 0.000 0.000 0.224 46 L C 1.145 178.073 176.870 0.097 0.000 1.065 46 L CA 0.408 55.297 54.840 0.082 0.000 0.860 46 L CB 0.495 42.591 42.059 0.061 0.000 1.086 46 L HN 0.768 nan 8.230 nan 0.000 0.482 47 T N -4.746 109.877 114.554 0.115 0.000 2.926 47 T HA 0.387 4.737 4.350 0.000 0.000 0.289 47 T C 0.899 175.705 174.700 0.176 0.000 1.054 47 T CA -0.575 61.607 62.100 0.138 0.000 1.015 47 T CB 2.185 71.123 68.868 0.116 0.000 1.167 47 T HN -0.268 nan 8.240 nan 0.000 0.526 48 V N 0.609 120.649 119.914 0.209 0.000 2.626 48 V HA -0.085 4.035 4.120 0.000 0.000 0.252 48 V C 2.725 179.007 176.094 0.313 0.000 1.067 48 V CA 2.132 64.573 62.300 0.235 0.000 1.081 48 V CB -0.954 30.983 31.823 0.189 0.000 0.686 48 V HN 1.048 nan 8.190 nan 0.000 0.468 49 E N 0.049 120.405 120.200 0.259 0.000 2.106 49 E HA -0.238 4.112 4.350 0.000 0.000 0.192 49 E C 1.786 178.563 176.600 0.296 0.000 0.984 49 E CA 1.291 57.866 56.400 0.292 0.000 0.806 49 E CB 0.008 29.795 29.700 0.145 0.000 0.750 49 E HN 0.597 nan 8.360 nan 0.000 0.458 50 D N 0.553 121.083 120.400 0.216 0.000 2.117 50 D HA -0.160 4.480 4.640 0.000 0.000 0.197 50 D C 1.921 178.330 176.300 0.182 0.000 0.987 50 D CA 0.740 54.848 54.000 0.180 0.000 0.829 50 D CB -0.168 40.715 40.800 0.138 0.000 0.961 50 D HN 0.245 nan 8.370 nan 0.000 0.460 51 I N -0.349 120.335 120.570 0.189 0.000 2.353 51 I HA -0.118 4.052 4.170 0.000 0.000 0.248 51 I C 2.064 178.256 176.117 0.126 0.000 1.119 51 I CA 0.852 62.237 61.300 0.141 0.000 1.417 51 I CB -0.238 37.839 38.000 0.128 0.000 1.078 51 I HN 0.077 nan 8.210 nan 0.000 0.421 52 W N 0.696 121.993 121.300 -0.005 0.000 2.355 52 W HA -0.239 4.421 4.660 0.000 0.000 0.309 52 W C 2.621 179.099 176.519 -0.068 0.000 1.206 52 W CA 2.136 59.411 57.345 -0.115 0.000 1.284 52 W CB -0.313 29.020 29.460 -0.212 0.000 1.145 52 W HN 0.029 nan 8.180 nan 0.000 0.502 53 S N 0.355 116.271 115.700 0.361 0.000 2.368 53 S HA -0.178 4.292 4.470 0.000 0.000 0.224 53 S C 1.984 176.587 174.600 0.004 0.000 1.029 53 S CA 1.392 59.721 58.200 0.215 0.000 0.988 53 S CB -0.993 62.378 63.200 0.286 0.000 0.838 53 S HN 0.408 nan 8.310 nan 0.000 0.462 54 A N 1.421 124.255 122.820 0.023 0.000 1.908 54 A HA -0.077 4.243 4.320 0.000 0.000 0.218 54 A C 2.058 179.590 177.584 -0.086 0.000 1.181 54 A CA 1.299 53.331 52.037 -0.008 0.000 0.627 54 A CB -0.686 18.330 19.000 0.027 0.000 0.818 54 A HN 0.494 nan 8.150 nan 0.000 0.445 55 I N -0.946 119.526 120.570 -0.164 0.000 2.233 55 I HA -0.200 3.971 4.170 0.000 0.000 0.243 55 I C 2.484 178.411 176.117 -0.317 0.000 1.093 55 I CA 1.731 62.887 61.300 -0.241 0.000 1.380 55 I CB -0.209 37.615 38.000 -0.293 0.000 1.067 55 I HN 0.238 nan 8.210 nan 0.000 0.413 56 K N 1.490 121.605 120.400 -0.475 0.000 2.063 56 K HA -0.114 4.206 4.320 0.000 0.000 0.208 56 K C 0.798 177.247 176.600 -0.251 0.000 1.048 56 K CA 1.302 57.292 56.287 -0.495 0.000 0.928 56 K CB -0.128 31.861 32.500 -0.851 0.000 0.713 56 K HN 0.325 nan 8.250 nan 0.000 0.442 60 V N 3.474 123.384 119.914 -0.007 0.000 2.435 60 V HA 0.644 4.764 4.120 0.000 0.000 0.290 60 V C -1.109 174.939 176.094 -0.077 0.000 1.030 60 V CA -0.309 61.981 62.300 -0.017 0.000 0.881 60 V CB 1.340 33.162 31.823 -0.001 0.000 0.983 60 V HN 0.387 nan 8.190 nan 0.000 0.445 61 R N 4.131 124.582 120.500 -0.081 0.000 2.766 61 R HA 0.932 5.272 4.340 0.000 0.000 0.270 61 R C -0.205 176.047 176.300 -0.080 0.000 1.035 61 R CA -0.235 55.776 56.100 -0.147 0.000 0.911 61 R CB 0.870 30.964 30.300 -0.344 0.000 1.243 61 R HN 1.919 nan 8.270 nan 0.000 0.460 62 G N -0.723 108.031 108.800 -0.077 0.000 3.190 62 G HA2 0.312 4.272 3.960 0.000 0.000 0.686 62 G HA3 0.312 4.272 3.960 0.000 0.000 0.686 62 G C 0.550 175.445 174.900 -0.009 0.000 1.033 62 G CA -0.015 45.074 45.100 -0.019 0.000 0.797 62 G HN 1.169 nan 8.290 nan 0.000 0.567 63 A N 3.892 126.717 122.820 0.008 0.000 1.869 63 A HA -0.009 4.311 4.320 0.000 0.000 0.218 63 A C 0.769 178.353 177.584 -0.000 0.000 1.203 63 A CA 2.953 54.990 52.037 -0.000 0.000 0.638 63 A CB -1.164 17.837 19.000 0.001 0.000 0.831 63 A HN 0.635 nan 8.150 nan 0.000 0.450 64 P HA -0.036 nan 4.420 nan 0.000 0.216 64 P C 1.695 179.002 177.300 0.012 0.000 1.153 64 P CA 1.800 64.912 63.100 0.021 0.000 0.844 64 P CB -0.168 31.553 31.700 0.035 0.000 0.787 65 A N -0.629 122.199 122.820 0.013 0.000 1.933 65 A HA -0.179 4.141 4.320 0.000 0.000 0.218 65 A C 2.194 179.783 177.584 0.008 0.000 1.175 65 A CA 1.396 53.446 52.037 0.022 0.000 0.628 65 A CB -1.685 17.332 19.000 0.028 0.000 0.814 65 A HN 0.112 nan 8.150 nan 0.000 0.444 66 I N -0.333 120.225 120.570 -0.019 0.000 2.179 66 I HA -0.294 3.876 4.170 0.000 0.000 0.242 66 I C 2.967 179.056 176.117 -0.048 0.000 1.088 66 I CA 1.207 62.477 61.300 -0.049 0.000 1.357 66 I CB -0.282 37.670 38.000 -0.079 0.000 1.051 66 I HN 0.355 nan 8.210 nan 0.000 0.409 67 A N 0.083 122.882 122.820 -0.036 0.000 1.898 67 A HA -0.118 4.202 4.320 0.000 0.000 0.216 67 A C 2.410 179.989 177.584 -0.009 0.000 1.181 67 A CA 1.545 53.563 52.037 -0.032 0.000 0.620 67 A CB -0.872 18.120 19.000 -0.014 0.000 0.819 67 A HN 0.231 nan 8.150 nan 0.000 0.442 68 V N 0.961 120.882 119.914 0.010 0.000 2.307 68 V HA -0.222 3.898 4.120 0.000 0.000 0.245 68 V C 3.009 179.126 176.094 0.038 0.000 1.045 68 V CA 2.357 64.676 62.300 0.033 0.000 1.024 68 V CB -0.869 30.993 31.823 0.066 0.000 0.651 68 V HN 0.802 nan 8.190 nan 0.000 0.449 69 S N 1.014 116.742 115.700 0.046 0.000 2.402 69 S HA -0.105 4.365 4.470 0.000 0.000 0.229 69 S C 2.081 176.707 174.600 0.044 0.000 1.021 69 S CA 1.232 59.463 58.200 0.052 0.000 0.974 69 S CB -0.468 62.766 63.200 0.056 0.000 0.800 69 S HN 0.549 nan 8.310 nan 0.000 0.484 70 A N 2.216 125.048 122.820 0.020 0.000 1.902 70 A HA 0.301 4.621 4.320 0.000 0.000 0.217 70 A C 2.560 180.187 177.584 0.071 0.000 1.181 70 A CA 1.755 53.806 52.037 0.025 0.000 0.623 70 A CB -1.499 17.484 19.000 -0.028 0.000 0.818 70 A HN 0.853 nan 8.150 nan 0.000 0.443 71 A N -0.781 122.070 122.820 0.050 0.000 1.873 71 A HA 0.026 4.346 4.320 0.000 0.000 0.215 71 A C 2.012 179.644 177.584 0.079 0.000 1.186 71 A CA 1.675 53.750 52.037 0.063 0.000 0.616 71 A CB -0.529 18.442 19.000 -0.049 0.000 0.823 71 A HN 0.383 nan 8.150 nan 0.000 0.442 72 L N -0.077 121.148 121.223 0.004 0.000 2.056 72 L HA -0.027 4.313 4.340 0.000 0.000 0.207 72 L C 2.715 179.659 176.870 0.122 0.000 1.078 72 L CA 1.791 56.616 54.840 -0.026 0.000 0.749 72 L CB -1.384 40.590 42.059 -0.141 0.000 0.901 72 L HN 0.400 nan 8.230 nan 0.000 0.433 73 G N -0.571 108.306 108.800 0.129 0.000 2.421 73 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 73 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 73 G C 1.713 176.723 174.900 0.183 0.000 1.171 73 G CA 0.950 46.142 45.100 0.153 0.000 0.775 73 G HN 0.379 nan 8.290 nan 0.000 0.543 74 I N 1.385 122.075 120.570 0.201 0.000 2.226 74 I HA -0.149 4.022 4.170 0.000 0.000 0.245 74 I C 3.285 179.554 176.117 0.254 0.000 1.100 74 I CA 0.924 62.345 61.300 0.202 0.000 1.374 74 I CB -0.206 37.898 38.000 0.173 0.000 1.057 74 I HN 0.243 nan 8.210 nan 0.000 0.413 75 A N 0.445 123.506 122.820 0.402 0.000 1.877 75 A HA -0.148 4.172 4.320 0.000 0.000 0.216 75 A C 2.429 180.179 177.584 0.277 0.000 1.186 75 A CA 1.803 54.105 52.037 0.441 0.000 0.620 75 A CB -0.955 18.274 19.000 0.381 0.000 0.822 75 A HN 0.234 nan 8.150 nan 0.000 0.443 76 V N -0.250 119.811 119.914 0.244 0.000 2.358 76 V HA -0.199 3.921 4.120 0.000 0.000 0.246 76 V C 3.023 179.206 176.094 0.149 0.000 1.047 76 V CA 1.838 64.256 62.300 0.196 0.000 1.035 76 V CB -1.150 30.792 31.823 0.199 0.000 0.658 76 V HN 0.613 nan 8.190 nan 0.000 0.452 77 A N -0.089 122.830 122.820 0.165 0.000 1.898 77 A HA -0.186 4.134 4.320 0.000 0.000 0.216 77 A C 2.390 180.055 177.584 0.135 0.000 1.181 77 A CA 2.370 54.501 52.037 0.155 0.000 0.620 77 A CB -0.840 18.283 19.000 0.205 0.000 0.819 77 A HN 0.509 nan 8.150 nan 0.000 0.442 78 T N -0.585 114.071 114.554 0.171 0.000 2.857 78 T HA -0.136 4.214 4.350 0.000 0.000 0.266 78 T C 2.045 176.765 174.700 0.033 0.000 1.048 78 T CA 1.439 63.603 62.100 0.107 0.000 1.139 78 T CB -0.217 68.729 68.868 0.129 0.000 0.874 78 T HN 0.655 nan 8.240 nan 0.000 0.455 79 Q N 0.982 120.830 119.800 0.079 0.000 2.124 79 Q HA -0.116 4.225 4.340 0.000 0.000 0.202 79 Q C 2.443 178.457 176.000 0.023 0.000 0.977 79 Q CA 1.242 57.081 55.803 0.060 0.000 0.850 79 Q CB -0.039 28.755 28.738 0.094 0.000 0.901 79 Q HN 0.403 nan 8.270 nan 0.000 0.429 80 R N 0.159 120.673 120.500 0.024 0.000 2.066 80 R HA -0.109 4.231 4.340 0.000 0.000 0.232 80 R C 2.089 178.366 176.300 -0.038 0.000 1.131 80 R CA 1.620 57.721 56.100 0.001 0.000 0.955 80 R CB 0.042 30.352 30.300 0.018 0.000 0.851 80 R HN 0.127 nan 8.270 nan 0.000 0.432 81 K N -0.266 120.086 120.400 -0.080 0.000 2.147 81 K HA -0.089 4.232 4.320 0.000 0.000 0.205 81 K C 1.959 178.479 176.600 -0.133 0.000 1.049 81 K CA 1.175 57.369 56.287 -0.156 0.000 0.936 81 K CB -0.028 32.273 32.500 -0.332 0.000 0.722 81 K HN 0.236 nan 8.250 nan 0.000 0.446 82 A N 1.268 124.031 122.820 -0.095 0.000 1.929 82 A HA -0.040 4.280 4.320 0.000 0.000 0.216 82 A C 2.289 179.846 177.584 -0.044 0.000 1.176 82 A CA 1.633 53.630 52.037 -0.065 0.000 0.628 82 A CB -0.365 18.615 19.000 -0.034 0.000 0.816 82 A HN 0.312 nan 8.150 nan 0.000 0.444 83 A N 1.374 124.174 122.820 -0.034 0.000 1.874 83 A HA -0.123 4.197 4.320 0.000 0.000 0.214 83 A C 1.816 179.382 177.584 -0.030 0.000 1.189 83 A CA 1.748 53.770 52.037 -0.025 0.000 0.615 83 A CB -0.667 18.324 19.000 -0.015 0.000 0.830 83 A HN 0.717 nan 8.150 nan 0.000 0.443 84 N N -1.502 117.175 118.700 -0.038 0.000 2.300 84 N HA 0.252 4.992 4.740 0.000 0.000 0.179 84 N C 1.114 176.598 175.510 -0.043 0.000 1.016 84 N CA 1.975 55.003 53.050 -0.037 0.000 0.876 84 N CB -0.254 38.211 38.487 -0.038 0.000 0.979 84 N HN 0.742 nan 8.380 nan 0.000 0.432 85 G N -0.683 108.083 108.800 -0.056 0.000 2.485 85 G HA2 -0.201 3.759 3.960 0.000 0.000 0.181 85 G HA3 -0.201 3.759 3.960 0.000 0.000 0.181 85 G C 0.715 175.570 174.900 -0.075 0.000 0.999 85 G CA 0.140 45.206 45.100 -0.056 0.000 0.721 85 G HN 0.299 nan 8.290 nan 0.000 0.486 86 E N -0.252 119.889 120.200 -0.098 0.000 2.204 86 E HA 0.090 4.440 4.350 0.000 0.000 0.195 86 E C 0.470 176.972 176.600 -0.164 0.000 0.990 86 E CA 0.707 57.028 56.400 -0.131 0.000 0.821 86 E CB 0.064 29.666 29.700 -0.164 0.000 0.750 86 E HN 0.481 nan 8.360 nan 0.000 0.477 87 L N 0.019 121.146 121.223 -0.161 0.000 2.439 87 L HA 0.368 4.708 4.340 0.000 0.000 0.270 87 L C 0.193 177.009 176.870 -0.089 0.000 0.972 87 L CA -0.341 54.412 54.840 -0.146 0.000 0.836 87 L CB 1.917 43.851 42.059 -0.209 0.000 1.255 87 L HN -0.084 nan 8.230 nan 0.000 0.404 88 K N 1.571 121.933 120.400 -0.062 0.000 7.869 88 K HA -0.057 4.263 4.320 0.000 0.000 0.213 88 K C -0.577 176.002 176.600 -0.035 0.000 1.584 88 K CA 0.552 56.806 56.287 -0.055 0.000 1.025 88 K CB -0.571 31.885 32.500 -0.073 0.000 0.518 88 K HN 0.493 nan 8.250 nan 0.000 0.424 89 S N -1.327 114.355 115.700 -0.030 0.000 2.565 89 S HA 0.499 4.969 4.470 0.000 0.000 0.274 89 S C 0.528 175.124 174.600 -0.007 0.000 1.144 89 S CA 0.170 58.361 58.200 -0.015 0.000 0.849 89 S CB 1.329 64.523 63.200 -0.011 0.000 1.103 89 S HN 0.577 nan 8.310 nan 0.000 0.455 90 G N 2.191 110.992 108.800 0.002 0.000 2.418 90 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 90 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 90 G C 1.252 176.161 174.900 0.016 0.000 1.158 90 G CA 1.144 46.250 45.100 0.011 0.000 0.771 90 G HN 0.790 nan 8.290 nan 0.000 0.545 91 R N 0.177 120.685 120.500 0.013 0.000 2.081 91 R HA -0.041 4.299 4.340 0.000 0.000 0.235 91 R C 2.140 178.452 176.300 0.021 0.000 1.131 91 R CA 1.453 57.563 56.100 0.017 0.000 0.960 91 R CB -0.105 30.203 30.300 0.013 0.000 0.856 91 R HN 0.198 nan 8.270 nan 0.000 0.436 92 E N 0.069 120.279 120.200 0.016 0.000 2.371 92 E HA -0.049 4.301 4.350 0.000 0.000 0.194 92 E C 1.954 178.581 176.600 0.046 0.000 1.012 92 E CA 0.460 56.875 56.400 0.026 0.000 0.860 92 E CB 0.266 29.970 29.700 0.005 0.000 0.811 92 E HN 0.206 nan 8.360 nan 0.000 0.502 93 V N 1.369 121.298 119.914 0.025 0.000 2.307 93 V HA -0.255 3.865 4.120 0.000 0.000 0.245 93 V C 2.661 178.791 176.094 0.060 0.000 1.045 93 V CA 1.931 64.254 62.300 0.038 0.000 1.024 93 V CB -0.445 31.383 31.823 0.009 0.000 0.651 93 V HN 0.269 nan 8.190 nan 0.000 0.449 94 Q N -0.176 119.646 119.800 0.036 0.000 2.096 94 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 94 Q C 2.191 178.205 176.000 0.024 0.000 0.982 94 Q CA 2.499 58.317 55.803 0.026 0.000 0.850 94 Q CB -0.227 28.530 28.738 0.031 0.000 0.901 94 Q HN 0.667 nan 8.270 nan 0.000 0.422 95 T N 0.550 115.130 114.554 0.043 0.000 2.746 95 T HA -0.150 4.200 4.350 0.000 0.000 0.267 95 T C 1.298 176.029 174.700 0.051 0.000 1.039 95 T CA 1.284 63.409 62.100 0.041 0.000 1.142 95 T CB -0.470 68.426 68.868 0.046 0.000 0.866 95 T HN 0.357 nan 8.240 nan 0.000 0.444 96 F N 1.604 121.514 119.950 -0.066 0.000 2.134 96 F HA 0.013 4.540 4.527 0.000 0.000 0.299 96 F C 1.905 177.639 175.800 -0.110 0.000 1.097 96 F CA 0.952 58.904 58.000 -0.081 0.000 1.264 96 F CB -0.445 38.504 39.000 -0.084 0.000 1.001 96 F HN 0.042 nan 8.300 nan 0.000 0.479 97 L N -0.380 120.780 121.223 -0.105 0.000 2.046 97 L HA -0.248 4.092 4.340 0.000 0.000 0.208 97 L C 2.437 179.170 176.870 -0.229 0.000 1.077 97 L CA 1.244 55.903 54.840 -0.301 0.000 0.747 97 L CB -0.737 41.094 42.059 -0.380 0.000 0.896 97 L HN 0.201 nan 8.230 nan 0.000 0.432 98 L N -1.086 120.065 121.223 -0.120 0.000 2.056 98 L HA -0.171 4.169 4.340 0.000 0.000 0.207 98 L C 2.573 179.394 176.870 -0.081 0.000 1.078 98 L CA 1.397 56.200 54.840 -0.062 0.000 0.749 98 L CB -0.856 41.191 42.059 -0.019 0.000 0.901 98 L HN 0.253 nan 8.230 nan 0.000 0.433 99 T N -1.228 113.246 114.554 -0.133 0.000 2.821 99 T HA -0.124 4.227 4.350 0.000 0.000 0.267 99 T C 2.136 176.727 174.700 -0.181 0.000 1.046 99 T CA 1.506 63.520 62.100 -0.143 0.000 1.139 99 T CB -0.072 68.698 68.868 -0.163 0.000 0.871 99 T HN 0.241 nan 8.240 nan 0.000 0.454 100 S N 0.638 116.129 115.700 -0.349 0.000 2.383 100 S HA -0.088 4.382 4.470 0.000 0.000 0.227 100 S C 2.432 176.997 174.600 -0.059 0.000 1.026 100 S CA 0.624 58.653 58.200 -0.284 0.000 0.981 100 S CB -0.589 62.289 63.200 -0.537 0.000 0.818 100 S HN 0.567 nan 8.310 nan 0.000 0.472 101 C N 2.022 121.280 119.300 -0.069 0.000 2.429 101 C HA -0.077 4.384 4.460 0.000 0.000 0.277 101 C C 2.468 177.465 174.990 0.012 0.000 1.262 101 C CA 0.509 59.525 59.018 -0.004 0.000 1.733 101 C CB -1.157 26.595 27.740 0.020 0.000 2.010 101 C HN 0.556 nan 8.230 nan 0.000 0.483 102 D N -0.086 120.331 120.400 0.028 0.000 2.117 102 D HA -0.116 4.524 4.640 0.000 0.000 0.197 102 D C 1.760 178.125 176.300 0.109 0.000 0.987 102 D CA 1.125 55.161 54.000 0.062 0.000 0.829 102 D CB -0.493 40.343 40.800 0.059 0.000 0.961 102 D HN 0.504 nan 8.370 nan 0.000 0.460 103 F N 1.898 121.831 119.950 -0.029 0.000 2.113 103 F HA -0.069 4.458 4.527 0.000 0.000 0.297 103 F C 1.148 177.045 175.800 0.161 0.000 1.103 103 F CA 0.527 58.526 58.000 -0.001 0.000 1.248 103 F CB -0.360 38.575 39.000 -0.108 0.000 0.999 103 F HN -0.315 nan 8.300 nan 0.000 0.475 107 S N 2.140 117.693 115.700 -0.245 0.000 2.335 107 S HA 0.141 4.611 4.470 0.000 0.000 0.216 107 S C 0.833 175.208 174.600 -0.374 0.000 1.032 107 S CA 0.304 58.099 58.200 -0.675 0.000 1.000 107 S CB -0.019 62.607 63.200 -0.957 0.000 0.928 107 S HN 0.433 nan 8.310 nan 0.000 0.434 108 R N 1.401 121.755 120.500 -0.243 0.000 2.538 108 R HA 0.398 4.738 4.340 0.000 0.000 0.292 108 R C -2.403 173.938 176.300 0.068 0.000 1.008 108 R CA -1.684 54.357 56.100 -0.099 0.000 0.896 108 R CB 2.132 32.361 30.300 -0.119 0.000 1.187 108 R HN 0.272 nan 8.270 nan 0.000 0.440 109 P HA 0.023 nan 4.420 nan 0.000 0.228 109 P C 0.747 178.063 177.300 0.027 0.000 1.166 109 P CA 0.768 63.991 63.100 0.205 0.000 0.812 109 P CB 0.493 32.231 31.700 0.065 0.000 0.857 110 T N 0.500 114.973 114.554 -0.136 0.000 2.732 110 T HA 0.081 4.431 4.350 0.000 0.000 0.261 110 T C 1.212 175.694 174.700 -0.363 0.000 1.040 110 T CA 1.033 62.890 62.100 -0.404 0.000 1.145 110 T CB -0.817 67.480 68.868 -0.952 0.000 0.866 110 T HN 0.133 nan 8.240 nan 0.000 0.427 111 A N 1.376 124.020 122.820 -0.292 0.000 2.492 111 A HA 0.378 4.698 4.320 0.000 0.000 0.254 111 A C 1.466 179.096 177.584 0.078 0.000 1.091 111 A CA -0.267 51.685 52.037 -0.140 0.000 0.768 111 A CB 0.261 19.205 19.000 -0.093 0.000 1.028 111 A HN 0.230 nan 8.150 nan 0.000 0.498 112 V N 3.231 123.168 119.914 0.038 0.000 2.951 112 V HA -0.127 3.993 4.120 0.000 0.000 0.255 112 V C 1.844 178.045 176.094 0.178 0.000 1.088 112 V CA 2.091 64.474 62.300 0.138 0.000 1.109 112 V CB -0.989 30.828 31.823 -0.009 0.000 0.724 112 V HN 0.980 nan 8.190 nan 0.000 0.471 113 N N 0.596 119.342 118.700 0.078 0.000 2.060 113 N HA -0.246 4.494 4.740 0.000 0.000 0.195 113 N C 1.581 177.107 175.510 0.028 0.000 1.028 113 N CA 1.994 55.071 53.050 0.045 0.000 0.861 113 N CB -0.552 37.946 38.487 0.019 0.000 1.029 113 N HN 0.473 nan 8.380 nan 0.000 0.428 114 L N -0.326 120.882 121.223 -0.025 0.000 2.042 114 L HA -0.105 4.235 4.340 0.000 0.000 0.210 114 L C 1.479 178.212 176.870 -0.229 0.000 1.076 114 L CA 1.660 56.386 54.840 -0.190 0.000 0.749 114 L CB -0.488 41.337 42.059 -0.390 0.000 0.893 114 L HN 0.100 nan 8.230 nan 0.000 0.432 115 F N -0.602 119.330 119.950 -0.031 0.000 2.187 115 F HA -0.081 4.446 4.527 0.000 0.000 0.295 115 F C 2.367 178.161 175.800 -0.009 0.000 1.091 115 F CA 1.056 59.044 58.000 -0.020 0.000 1.308 115 F CB -0.894 38.086 39.000 -0.033 0.000 1.030 115 F HN 0.127 nan 8.300 nan 0.000 0.487 116 N N -0.115 118.691 118.700 0.176 0.000 2.104 116 N HA -0.209 4.531 4.740 0.000 0.000 0.190 116 N C 2.078 177.627 175.510 0.065 0.000 1.024 116 N CA 1.471 54.578 53.050 0.094 0.000 0.853 116 N CB -1.015 37.510 38.487 0.063 0.000 1.008 116 N HN 0.344 nan 8.380 nan 0.000 0.424 117 C N 0.707 120.036 119.300 0.048 0.000 2.462 117 C HA 0.088 4.548 4.460 0.000 0.000 0.278 117 C C 2.622 177.630 174.990 0.030 0.000 1.253 117 C CA 0.283 59.319 59.018 0.030 0.000 1.713 117 C CB -1.126 26.621 27.740 0.013 0.000 2.049 117 C HN 0.381 nan 8.230 nan 0.000 0.477 118 L N 0.114 121.350 121.223 0.022 0.000 2.156 118 L HA -0.007 4.333 4.340 0.000 0.000 0.208 118 L C 2.966 179.876 176.870 0.067 0.000 1.095 118 L CA 1.175 56.041 54.840 0.043 0.000 0.770 118 L CB -0.647 41.409 42.059 -0.006 0.000 0.914 118 L HN 0.332 nan 8.230 nan 0.000 0.439 119 R N -0.213 120.328 120.500 0.068 0.000 2.092 119 R HA -0.161 4.179 4.340 0.000 0.000 0.231 119 R C 2.042 178.382 176.300 0.067 0.000 1.119 119 R CA 1.402 57.547 56.100 0.075 0.000 0.970 119 R CB -0.273 30.080 30.300 0.088 0.000 0.864 119 R HN 0.365 nan 8.270 nan 0.000 0.440 120 D N 0.713 121.149 120.400 0.060 0.000 2.144 120 D HA -0.131 4.509 4.640 0.000 0.000 0.200 120 D C 1.830 178.163 176.300 0.055 0.000 0.978 120 D CA 0.896 54.926 54.000 0.050 0.000 0.833 120 D CB 0.237 41.062 40.800 0.042 0.000 0.961 120 D HN 0.191 nan 8.370 nan 0.000 0.470 121 L N 0.485 121.748 121.223 0.067 0.000 2.093 121 L HA -0.123 4.217 4.340 0.000 0.000 0.208 121 L C 2.755 179.725 176.870 0.167 0.000 1.085 121 L CA 0.902 55.805 54.840 0.105 0.000 0.755 121 L CB -0.207 41.933 42.059 0.135 0.000 0.904 121 L HN -0.067 nan 8.230 nan 0.000 0.435 122 K N -0.026 120.455 120.400 0.134 0.000 2.063 122 K HA -0.183 4.138 4.320 0.000 0.000 0.208 122 K C 2.202 178.853 176.600 0.086 0.000 1.048 122 K CA 1.472 57.823 56.287 0.106 0.000 0.928 122 K CB -0.246 32.299 32.500 0.075 0.000 0.713 122 K HN 0.295 nan 8.250 nan 0.000 0.442 123 A N 1.184 124.048 122.820 0.072 0.000 1.933 123 A HA -0.218 4.103 4.320 0.000 0.000 0.218 123 A C 1.974 179.595 177.584 0.061 0.000 1.175 123 A CA 1.356 53.428 52.037 0.057 0.000 0.628 123 A CB -0.371 18.657 19.000 0.047 0.000 0.814 123 A HN 0.320 nan 8.150 nan 0.000 0.444 124 Q N -0.687 119.156 119.800 0.072 0.000 2.172 124 Q HA -0.042 4.299 4.340 0.000 0.000 0.200 124 Q C 2.007 178.066 176.000 0.099 0.000 0.964 124 Q CA 1.247 57.094 55.803 0.072 0.000 0.855 124 Q CB -0.194 28.578 28.738 0.058 0.000 0.918 124 Q HN 0.475 nan 8.270 nan 0.000 0.444 125 V N 1.529 121.523 119.914 0.132 0.000 2.427 125 V HA -0.239 3.881 4.120 0.000 0.000 0.248 125 V C 1.412 177.557 176.094 0.085 0.000 1.051 125 V CA 1.799 64.182 62.300 0.139 0.000 1.048 125 V CB -0.377 31.533 31.823 0.146 0.000 0.666 125 V HN 0.351 nan 8.190 nan 0.000 0.456 126 D N -0.195 120.246 120.400 0.068 0.000 2.218 126 D HA -0.163 4.477 4.640 0.000 0.000 0.204 126 D C 2.139 178.467 176.300 0.046 0.000 0.976 126 D CA 1.065 55.095 54.000 0.049 0.000 0.853 126 D CB -0.108 40.718 40.800 0.042 0.000 0.939 126 D HN 0.385 nan 8.370 nan 0.000 0.481 127 K N -0.195 120.235 120.400 0.050 0.000 2.296 127 K HA -0.042 4.278 4.320 0.000 0.000 0.200 127 K C 0.472 177.100 176.600 0.045 0.000 1.048 127 K CA -0.143 56.170 56.287 0.043 0.000 0.966 127 K CB 0.146 32.671 32.500 0.042 0.000 0.754 127 K HN -0.046 nan 8.250 nan 0.000 0.466 128 L N 1.663 122.920 121.223 0.057 0.000 2.473 128 L HA -0.018 4.322 4.340 0.000 0.000 0.268 128 L C 0.030 176.927 176.870 0.045 0.000 1.215 128 L CA 0.606 55.480 54.840 0.058 0.000 0.823 128 L CB 0.496 42.602 42.059 0.079 0.000 1.099 128 L HN 0.013 nan 8.230 nan 0.000 0.483 129 D N 3.282 123.706 120.400 0.041 0.000 2.339 129 D HA 0.209 4.849 4.640 0.000 0.000 0.241 129 D C -1.704 174.615 176.300 0.031 0.000 1.183 129 D CA -1.772 52.247 54.000 0.032 0.000 0.859 129 D CB 1.204 42.021 40.800 0.028 0.000 1.067 129 D HN 0.250 nan 8.370 nan 0.000 0.484 130 P HA -0.033 nan 4.420 nan 0.000 0.237 130 P C 0.749 178.061 177.300 0.019 0.000 1.178 130 P CA 0.469 63.583 63.100 0.024 0.000 0.766 130 P CB 0.318 32.031 31.700 0.022 0.000 0.876 131 T N -1.073 113.491 114.554 0.018 0.000 3.023 131 T HA 0.002 4.352 4.350 0.000 0.000 0.266 131 T C 0.952 175.660 174.700 0.014 0.000 1.093 131 T CA 0.565 62.673 62.100 0.014 0.000 1.129 131 T CB -0.151 68.725 68.868 0.013 0.000 0.899 131 T HN 0.235 nan 8.240 nan 0.000 0.491 132 K N 1.356 121.767 120.400 0.018 0.000 2.230 132 K HA 0.420 4.740 4.320 0.000 0.000 0.253 132 K C 0.428 177.037 176.600 0.015 0.000 1.008 132 K CA -0.282 56.016 56.287 0.018 0.000 0.910 132 K CB 0.293 32.808 32.500 0.025 0.000 0.994 132 K HN 0.089 nan 8.250 nan 0.000 0.495 133 A N 1.991 124.818 122.820 0.013 0.000 3.074 133 A HA 0.364 4.684 4.320 0.000 0.000 0.251 133 A C 1.120 178.708 177.584 0.006 0.000 1.695 133 A CA 0.586 52.628 52.037 0.008 0.000 1.343 133 A CB -1.431 17.572 19.000 0.006 0.000 1.078 133 A HN 0.851 nan 8.150 nan 0.000 0.644 134 A N -0.008 122.816 122.820 0.007 0.000 1.470 134 A HA -0.354 3.967 4.320 0.000 0.000 0.223 134 A C 2.300 179.889 177.584 0.008 0.000 0.339 134 A CA 2.593 54.631 52.037 0.001 0.000 1.096 134 A CB -1.963 17.028 19.000 -0.015 0.000 1.465 134 A HN 2.012 nan 8.150 nan 0.000 0.719 135 A N -1.387 121.438 122.820 0.008 0.000 1.969 135 A HA 0.027 4.347 4.320 0.000 0.000 0.218 135 A C 1.735 179.338 177.584 0.032 0.000 1.169 135 A CA 1.852 53.899 52.037 0.017 0.000 0.635 135 A CB -0.530 18.475 19.000 0.010 0.000 0.810 135 A HN 0.813 nan 8.150 nan 0.000 0.445 136 E N -0.266 119.952 120.200 0.030 0.000 2.106 136 E HA -0.106 4.245 4.350 0.000 0.000 0.192 136 E C 1.883 178.516 176.600 0.054 0.000 0.984 136 E CA 1.264 57.686 56.400 0.038 0.000 0.806 136 E CB -0.184 29.533 29.700 0.029 0.000 0.750 136 E HN 0.440 nan 8.360 nan 0.000 0.458 137 V N 1.198 121.144 119.914 0.053 0.000 2.548 137 V HA -0.194 3.926 4.120 0.000 0.000 0.249 137 V C 2.270 178.426 176.094 0.103 0.000 1.055 137 V CA 1.613 63.956 62.300 0.071 0.000 1.065 137 V CB -0.603 31.252 31.823 0.053 0.000 0.681 137 V HN 0.277 nan 8.190 nan 0.000 0.462 138 A N -0.109 122.762 122.820 0.086 0.000 1.898 138 A HA -0.251 4.070 4.320 0.000 0.000 0.216 138 A C 2.204 179.883 177.584 0.159 0.000 1.181 138 A CA 1.956 54.062 52.037 0.114 0.000 0.620 138 A CB -0.503 18.539 19.000 0.070 0.000 0.819 138 A HN 0.498 nan 8.150 nan 0.000 0.442 139 Q N -0.003 119.865 119.800 0.113 0.000 2.167 139 Q HA 0.010 4.351 4.340 0.000 0.000 0.202 139 Q C 1.967 178.032 176.000 0.109 0.000 0.970 139 Q CA 1.931 57.796 55.803 0.104 0.000 0.855 139 Q CB -0.622 28.157 28.738 0.069 0.000 0.911 139 Q HN 0.547 nan 8.270 nan 0.000 0.438 140 A N -0.537 122.351 122.820 0.114 0.000 1.902 140 A HA -0.147 4.174 4.320 0.000 0.000 0.217 140 A C 1.978 179.639 177.584 0.130 0.000 1.181 140 A CA 1.368 53.467 52.037 0.105 0.000 0.623 140 A CB -0.936 18.125 19.000 0.101 0.000 0.818 140 A HN 0.548 nan 8.150 nan 0.000 0.443 141 F N 0.313 120.288 119.950 0.040 0.000 2.206 141 F HA -0.091 4.436 4.527 0.000 0.000 0.298 141 F C 2.219 178.041 175.800 0.036 0.000 1.090 141 F CA 1.522 59.547 58.000 0.041 0.000 1.323 141 F CB -0.102 38.931 39.000 0.054 0.000 1.028 141 F HN 0.026 nan 8.300 nan 0.000 0.492 142 V N 0.518 120.537 119.914 0.176 0.000 2.287 142 V HA -0.340 3.780 4.120 0.000 0.000 0.248 142 V C 2.193 178.272 176.094 -0.024 0.000 1.053 142 V CA 2.447 64.804 62.300 0.095 0.000 1.027 142 V CB -0.662 31.255 31.823 0.156 0.000 0.646 142 V HN 0.348 nan 8.190 nan 0.000 0.447 143 E N -0.240 119.954 120.200 -0.011 0.000 2.110 143 E HA -0.183 4.167 4.350 0.000 0.000 0.193 143 E C 2.198 178.740 176.600 -0.097 0.000 0.988 143 E CA 1.151 57.532 56.400 -0.032 0.000 0.804 143 E CB -0.190 29.509 29.700 -0.002 0.000 0.745 143 E HN 0.516 nan 8.360 nan 0.000 0.458 144 L N 0.354 121.478 121.223 -0.165 0.000 2.093 144 L HA -0.152 4.188 4.340 0.000 0.000 0.208 144 L C 2.519 179.205 176.870 -0.307 0.000 1.085 144 L CA 0.963 55.661 54.840 -0.236 0.000 0.755 144 L CB -0.374 41.498 42.059 -0.312 0.000 0.904 144 L HN 0.153 nan 8.230 nan 0.000 0.435 145 A N -0.189 122.382 122.820 -0.415 0.000 1.898 145 A HA -0.186 4.134 4.320 0.000 0.000 0.216 145 A C 2.152 179.588 177.584 -0.248 0.000 1.181 145 A CA 1.349 53.173 52.037 -0.356 0.000 0.620 145 A CB -0.375 18.418 19.000 -0.345 0.000 0.819 145 A HN 0.414 nan 8.150 nan 0.000 0.442 146 E N -0.173 119.889 120.200 -0.230 0.000 2.153 146 E HA -0.114 4.236 4.350 0.000 0.000 0.194 146 E C 2.212 178.764 176.600 -0.080 0.000 0.988 146 E CA 0.816 57.101 56.400 -0.191 0.000 0.811 146 E CB -0.250 29.387 29.700 -0.105 0.000 0.746 146 E HN 0.634 nan 8.360 nan 0.000 0.466 147 A N 1.138 123.905 122.820 -0.090 0.000 1.930 147 A HA -0.144 4.176 4.320 0.000 0.000 0.217 147 A C 2.508 180.046 177.584 -0.077 0.000 1.175 147 A CA 1.478 53.474 52.037 -0.070 0.000 0.627 147 A CB -0.752 18.203 19.000 -0.074 0.000 0.815 147 A HN 0.258 nan 8.150 nan 0.000 0.443 148 V N -3.056 116.810 119.914 -0.081 0.000 2.667 148 V HA -0.203 3.917 4.120 0.000 0.000 0.252 148 V C 2.170 178.231 176.094 -0.054 0.000 1.065 148 V CA 2.009 64.270 62.300 -0.066 0.000 1.083 148 V CB -1.183 30.608 31.823 -0.053 0.000 0.692 148 V HN 0.542 nan 8.190 nan 0.000 0.468 149 Y N 3.041 123.252 120.300 -0.149 0.000 2.133 149 Y HA -0.164 4.386 4.550 0.000 0.000 0.287 149 Y C 2.935 178.761 175.900 -0.123 0.000 1.134 149 Y CA 2.847 60.871 58.100 -0.128 0.000 1.133 149 Y CB -0.562 37.806 38.460 -0.153 0.000 0.987 149 Y HN 0.459 nan 8.280 nan 0.000 0.502 150 T N -1.555 113.029 114.554 0.050 0.000 2.821 150 T HA -0.162 4.188 4.350 0.000 0.000 0.267 150 T C 1.662 176.230 174.700 -0.219 0.000 1.046 150 T CA 1.464 63.543 62.100 -0.035 0.000 1.139 150 T CB -0.554 68.326 68.868 0.021 0.000 0.871 150 T HN 0.283 nan 8.240 nan 0.000 0.454 151 N N 1.825 120.336 118.700 -0.315 0.000 2.120 151 N HA -0.078 4.663 4.740 0.000 0.000 0.188 151 N C 1.693 176.576 175.510 -1.046 0.000 1.024 151 N CA 1.611 54.250 53.050 -0.684 0.000 0.852 151 N CB -0.749 37.378 38.487 -0.601 0.000 1.003 151 N HN 0.584 nan 8.380 nan 0.000 0.424 152 D N 0.131 120.202 120.400 -0.548 0.000 2.144 152 D HA -0.064 4.576 4.640 0.000 0.000 0.199 152 D C 1.835 178.026 176.300 -0.182 0.000 0.984 152 D CA 0.521 54.367 54.000 -0.258 0.000 0.834 152 D CB 0.156 40.870 40.800 -0.143 0.000 0.955 152 D HN -0.064 nan 8.370 nan 0.000 0.465 153 V N 0.781 120.542 119.914 -0.256 0.000 2.287 153 V HA -0.271 3.849 4.120 0.000 0.000 0.248 153 V C 2.555 178.658 176.094 0.014 0.000 1.053 153 V CA 1.934 64.175 62.300 -0.097 0.000 1.027 153 V CB -1.009 30.745 31.823 -0.116 0.000 0.646 153 V HN 0.344 nan 8.190 nan 0.000 0.447 154 A N -0.397 122.355 122.820 -0.113 0.000 1.933 154 A HA -0.165 4.155 4.320 0.000 0.000 0.218 154 A C 2.023 179.653 177.584 0.076 0.000 1.175 154 A CA 1.752 53.753 52.037 -0.059 0.000 0.628 154 A CB -0.653 18.256 19.000 -0.151 0.000 0.814 154 A HN 0.452 nan 8.150 nan 0.000 0.444 155 F N 0.952 120.922 119.950 0.034 0.000 2.134 155 F HA -0.143 4.384 4.527 0.000 0.000 0.299 155 F C 2.187 178.017 175.800 0.050 0.000 1.097 155 F CA 1.167 59.189 58.000 0.036 0.000 1.264 155 F CB -1.082 37.929 39.000 0.018 0.000 1.001 155 F HN 0.234 nan 8.300 nan 0.000 0.479 156 N N 0.325 119.174 118.700 0.248 0.000 2.188 156 N HA -0.135 4.605 4.740 0.000 0.000 0.184 156 N C 1.753 177.331 175.510 0.113 0.000 1.018 156 N CA 1.024 54.188 53.050 0.190 0.000 0.858 156 N CB -0.511 38.117 38.487 0.234 0.000 0.989 156 N HN 0.405 nan 8.380 nan 0.000 0.426 157 E N 0.051 120.298 120.200 0.079 0.000 2.118 157 E HA -0.111 4.239 4.350 0.000 0.000 0.195 157 E C 1.951 178.528 176.600 -0.038 0.000 0.992 157 E CA 1.120 57.480 56.400 -0.067 0.000 0.804 157 E CB -0.201 29.472 29.700 -0.046 0.000 0.741 157 E HN 0.420 nan 8.360 nan 0.000 0.458 158 G N 1.365 110.199 108.800 0.056 0.000 2.394 158 G HA2 -0.118 3.842 3.960 0.000 0.000 0.214 158 G HA3 -0.118 3.842 3.960 0.000 0.000 0.214 158 G C 1.041 176.015 174.900 0.123 0.000 1.176 158 G CA 0.138 45.286 45.100 0.080 0.000 0.786 158 G HN 0.039 nan 8.290 nan 0.000 0.533 162 H N 0.455 119.524 119.070 -0.001 0.000 2.319 162 H HA -0.015 4.541 4.556 0.000 0.000 0.299 162 H C 1.974 177.305 175.328 0.004 0.000 1.092 162 H CA 2.085 58.140 56.048 0.011 0.000 1.302 162 H CB -0.291 29.474 29.762 0.006 0.000 1.373 162 H HN 0.397 nan 8.280 nan 0.000 0.497 163 G N 0.443 109.296 108.800 0.088 0.000 2.433 163 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 163 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 163 G C 2.020 176.891 174.900 -0.048 0.000 1.186 163 G CA 1.366 46.453 45.100 -0.022 0.000 0.779 163 G HN 0.517 nan 8.290 nan 0.000 0.543 164 A N 1.068 123.867 122.820 -0.035 0.000 1.902 164 A HA 0.299 4.619 4.320 0.000 0.000 0.217 164 A C 2.804 180.377 177.584 -0.018 0.000 1.181 164 A CA 2.255 54.267 52.037 -0.041 0.000 0.623 164 A CB -0.759 18.214 19.000 -0.045 0.000 0.818 164 A HN 0.776 nan 8.150 nan 0.000 0.443 165 A N -1.077 121.747 122.820 0.007 0.000 1.898 165 A HA -0.153 4.167 4.320 0.000 0.000 0.216 165 A C 2.019 179.629 177.584 0.044 0.000 1.181 165 A CA 1.995 54.044 52.037 0.020 0.000 0.620 165 A CB -0.877 18.139 19.000 0.027 0.000 0.819 165 A HN 0.766 nan 8.150 nan 0.000 0.442 166 H N -0.451 118.612 119.070 -0.011 0.000 2.321 166 H HA -0.003 4.553 4.556 0.000 0.000 0.300 166 H C 1.779 177.088 175.328 -0.031 0.000 1.087 166 H CA 2.022 58.072 56.048 0.003 0.000 1.319 166 H CB -0.154 29.622 29.762 0.024 0.000 1.379 166 H HN 0.422 nan 8.280 nan 0.000 0.501 167 I N -0.464 120.118 120.570 0.021 0.000 2.315 167 I HA -0.192 3.979 4.170 0.000 0.000 0.248 167 I C 1.962 178.060 176.117 -0.031 0.000 1.117 167 I CA 0.531 61.800 61.300 -0.052 0.000 1.404 167 I CB -0.029 37.876 38.000 -0.159 0.000 1.071 167 I HN 0.276 nan 8.210 nan 0.000 0.419 168 L N 0.673 121.877 121.223 -0.031 0.000 2.156 168 L HA -0.047 4.294 4.340 0.000 0.000 0.208 168 L C 2.507 179.358 176.870 -0.032 0.000 1.095 168 L CA 1.754 56.579 54.840 -0.025 0.000 0.770 168 L CB -0.689 41.357 42.059 -0.022 0.000 0.914 168 L HN 0.171 nan 8.230 nan 0.000 0.439 169 A N -0.944 121.843 122.820 -0.055 0.000 1.930 169 A HA -0.033 4.287 4.320 0.000 0.000 0.217 169 A C 2.398 179.938 177.584 -0.073 0.000 1.175 169 A CA 1.410 53.404 52.037 -0.071 0.000 0.627 169 A CB -0.833 18.105 19.000 -0.105 0.000 0.815 169 A HN 0.440 nan 8.150 nan 0.000 0.443 170 A N -0.290 122.480 122.820 -0.084 0.000 1.968 170 A HA 0.282 4.602 4.320 0.000 0.000 0.217 170 A C 2.408 179.991 177.584 -0.001 0.000 1.169 170 A CA 1.670 53.685 52.037 -0.036 0.000 0.638 170 A CB -0.745 18.262 19.000 0.012 0.000 0.812 170 A HN 0.898 nan 8.150 nan 0.000 0.446 171 A N -0.074 122.746 122.820 -0.000 0.000 1.873 171 A HA -0.092 4.228 4.320 0.000 0.000 0.215 171 A C 2.085 179.670 177.584 0.002 0.000 1.186 171 A CA 1.571 53.613 52.037 0.009 0.000 0.616 171 A CB -0.325 18.680 19.000 0.008 0.000 0.823 171 A HN 0.443 nan 8.150 nan 0.000 0.442 172 K N -0.362 120.033 120.400 -0.007 0.000 2.366 172 K HA 0.116 4.436 4.320 0.000 0.000 0.198 172 K C 2.110 178.706 176.600 -0.007 0.000 1.044 172 K CA 0.688 56.971 56.287 -0.007 0.000 0.973 172 K CB -0.148 32.346 32.500 -0.011 0.000 0.767 172 K HN 0.440 nan 8.250 nan 0.000 0.475 173 A N 1.597 124.411 122.820 -0.010 0.000 1.930 173 A HA -0.114 4.206 4.320 0.000 0.000 0.217 173 A C 1.122 178.706 177.584 -0.001 0.000 1.175 173 A CA 1.055 53.087 52.037 -0.008 0.000 0.627 173 A CB -0.066 18.926 19.000 -0.013 0.000 0.815 173 A HN 0.252 nan 8.150 nan 0.000 0.443 174 E N -1.551 118.651 120.200 0.004 0.000 3.218 174 E HA 0.382 4.732 4.350 0.000 0.000 0.265 174 E C 0.742 177.346 176.600 0.006 0.000 1.393 174 E CA -0.014 56.391 56.400 0.008 0.000 1.160 174 E CB 0.168 29.876 29.700 0.014 0.000 1.272 174 E HN 0.241 nan 8.360 nan 0.000 0.720 175 G N 0.473 109.278 108.800 0.008 0.000 3.591 175 G HA2 0.101 4.061 3.960 0.000 0.000 0.282 175 G HA3 0.101 4.061 3.960 0.000 0.000 0.282 175 G C -0.057 174.849 174.900 0.009 0.000 1.238 175 G CA -0.077 45.028 45.100 0.007 0.000 0.993 175 G HN 0.077 nan 8.290 nan 0.000 0.542 176 R N -0.238 120.268 120.500 0.010 0.000 2.437 176 R HA 0.354 4.694 4.340 0.000 0.000 0.310 176 R C -0.544 175.761 176.300 0.009 0.000 0.955 176 R CA -0.642 55.466 56.100 0.013 0.000 0.851 176 R CB 1.787 32.099 30.300 0.020 0.000 1.161 176 R HN -0.023 nan 8.270 nan 0.000 0.446 177 D N 1.169 121.574 120.400 0.009 0.000 2.301 177 D HA 0.057 4.697 4.640 0.000 0.000 0.206 177 D C -0.274 176.029 176.300 0.006 0.000 0.979 177 D CA 1.109 55.112 54.000 0.005 0.000 0.874 177 D CB 0.572 41.374 40.800 0.003 0.000 0.968 177 D HN 0.162 nan 8.370 nan 0.000 0.510 178 K N 0.121 120.529 120.400 0.013 0.000 2.385 178 K HA 0.544 4.864 4.320 0.000 0.000 0.248 178 K C -0.964 175.652 176.600 0.027 0.000 0.955 178 K CA -0.977 55.321 56.287 0.018 0.000 0.816 178 K CB 3.245 35.757 32.500 0.021 0.000 1.250 178 K HN -0.199 nan 8.250 nan 0.000 0.434 179 V N -1.394 118.537 119.914 0.029 0.000 2.667 179 V HA 0.573 4.693 4.120 0.000 0.000 0.308 179 V C -0.380 175.749 176.094 0.058 0.000 1.048 179 V CA -0.662 61.662 62.300 0.040 0.000 0.928 179 V CB 1.807 33.647 31.823 0.028 0.000 1.004 179 V HN 0.610 nan 8.190 nan 0.000 0.444 180 S N 4.987 120.739 115.700 0.087 0.000 2.433 180 S HA 0.717 5.187 4.470 0.000 0.000 0.310 180 S C -0.494 174.196 174.600 0.148 0.000 1.097 180 S CA -0.456 57.831 58.200 0.146 0.000 1.103 180 S CB 0.787 64.122 63.200 0.225 0.000 0.992 180 S HN 0.610 nan 8.310 nan 0.000 0.469 181 I N 3.823 124.483 120.570 0.150 0.000 2.404 181 I HA 0.429 4.599 4.170 0.000 0.000 0.293 181 I C -0.474 175.753 176.117 0.183 0.000 0.992 181 I CA -0.865 60.510 61.300 0.125 0.000 1.149 181 I CB 1.391 39.426 38.000 0.059 0.000 1.315 181 I HN 0.447 nan 8.210 nan 0.000 0.446 182 L N 6.192 127.503 121.223 0.146 0.000 2.307 182 L HA 0.688 5.029 4.340 0.000 0.000 0.284 182 L C -0.100 176.827 176.870 0.096 0.000 1.023 182 L CA 0.537 55.458 54.840 0.135 0.000 0.810 182 L CB 1.647 43.744 42.059 0.063 0.000 1.231 182 L HN 0.745 nan 8.230 nan 0.000 0.423 183 T N 4.743 119.351 114.554 0.089 0.000 2.864 183 T HA 0.665 5.015 4.350 0.000 0.000 0.289 183 T C -1.301 173.434 174.700 0.058 0.000 1.082 183 T CA -0.497 61.643 62.100 0.066 0.000 1.009 183 T CB 1.030 69.929 68.868 0.052 0.000 1.234 183 T HN 0.648 nan 8.240 nan 0.000 0.526 184 I N 0.694 121.295 120.570 0.051 0.000 2.969 184 I HA 0.580 4.750 4.170 0.000 0.000 0.307 184 I C 0.356 176.499 176.117 0.044 0.000 1.149 184 I CA -0.296 61.031 61.300 0.045 0.000 1.008 184 I CB 1.709 39.734 38.000 0.041 0.000 1.232 184 I HN 1.135 nan 8.210 nan 0.000 0.435 185 C N 3.278 122.604 119.300 0.042 0.000 0.168 185 C HA -0.238 4.223 4.460 0.000 0.000 0.017 185 C C -0.419 174.606 174.990 0.058 0.000 0.171 185 C CA 0.272 59.319 59.018 0.047 0.000 0.499 185 C CB -1.299 26.460 27.740 0.033 0.000 3.212 185 C HN 1.012 nan 8.230 nan 0.000 1.118 186 N N 0.355 119.093 118.700 0.063 0.000 2.399 186 N HA 0.508 5.248 4.740 0.000 0.000 0.284 186 N C -0.112 175.432 175.510 0.057 0.000 1.025 186 N CA 0.519 53.610 53.050 0.068 0.000 0.885 186 N CB 1.554 40.099 38.487 0.095 0.000 1.339 186 N HN 0.965 nan 8.380 nan 0.000 0.487 187 T N -0.204 114.382 114.554 0.053 0.000 3.393 187 T HA 0.334 4.684 4.350 0.000 0.000 0.298 187 T C 0.776 175.509 174.700 0.056 0.000 1.004 187 T CA -0.513 61.617 62.100 0.050 0.000 0.956 187 T CB 0.336 69.230 68.868 0.044 0.000 1.182 187 T HN 0.383 nan 8.240 nan 0.000 0.497 188 G N 0.985 109.824 108.800 0.064 0.000 2.714 188 G HA2 0.575 4.535 3.960 0.000 0.000 0.197 188 G HA3 0.575 4.535 3.960 0.000 0.000 0.197 188 G C 1.319 176.278 174.900 0.098 0.000 1.449 188 G CA -0.230 44.914 45.100 0.073 0.000 1.065 188 G HN 0.364 nan 8.290 nan 0.000 0.575 189 A N -1.265 121.634 122.820 0.132 0.000 2.019 189 A HA 0.058 4.378 4.320 0.000 0.000 0.219 189 A C 2.319 179.975 177.584 0.120 0.000 1.164 189 A CA 1.204 53.330 52.037 0.148 0.000 0.644 189 A CB -0.371 18.776 19.000 0.245 0.000 0.805 189 A HN 0.311 nan 8.150 nan 0.000 0.449 190 L N -0.937 120.361 121.223 0.124 0.000 2.156 190 L HA 0.010 4.350 4.340 0.000 0.000 0.208 190 L C 2.682 179.600 176.870 0.081 0.000 1.095 190 L CA 1.741 56.646 54.840 0.109 0.000 0.770 190 L CB -0.789 41.340 42.059 0.117 0.000 0.914 190 L HN 0.375 nan 8.230 nan 0.000 0.439 191 A N -1.822 121.041 122.820 0.072 0.000 2.218 191 A HA 0.233 4.553 4.320 0.000 0.000 0.209 191 A C 1.133 178.742 177.584 0.042 0.000 1.168 191 A CA 0.930 52.997 52.037 0.049 0.000 0.804 191 A CB -0.576 18.452 19.000 0.047 0.000 0.834 191 A HN 0.434 nan 8.150 nan 0.000 0.482 192 T N -4.763 109.819 114.554 0.047 0.000 2.626 192 T HA 0.437 4.787 4.350 0.000 0.000 0.279 192 T C 1.212 175.909 174.700 -0.005 0.000 0.983 192 T CA 0.367 62.481 62.100 0.023 0.000 1.059 192 T CB 0.779 69.668 68.868 0.035 0.000 1.396 192 T HN 0.325 nan 8.240 nan 0.000 0.519 193 S N -0.262 115.375 115.700 -0.105 0.000 2.362 193 S HA 0.208 4.678 4.470 0.000 0.000 0.221 193 S C 0.865 175.350 174.600 -0.191 0.000 1.032 193 S CA 0.096 58.128 58.200 -0.279 0.000 0.973 193 S CB -0.359 62.367 63.200 -0.791 0.000 0.849 193 S HN 0.866 nan 8.310 nan 0.000 0.465 194 R N -1.617 118.785 120.500 -0.164 0.000 2.629 194 R HA 0.428 4.768 4.340 0.000 0.000 0.266 194 R C -0.830 175.436 176.300 -0.056 0.000 1.051 194 R CA -0.377 55.587 56.100 -0.227 0.000 0.895 194 R CB 0.679 30.696 30.300 -0.472 0.000 1.246 194 R HN 0.256 nan 8.270 nan 0.000 0.459 195 Y N 0.881 121.341 120.300 0.267 0.000 2.769 195 Y HA -0.420 4.130 4.550 0.000 0.000 0.487 195 Y C 0.953 176.887 175.900 0.057 0.000 1.131 195 Y CA 1.591 59.783 58.100 0.153 0.000 2.888 195 Y CB -1.764 36.768 38.460 0.120 0.000 0.920 195 Y HN 1.077 nan 8.280 nan 0.000 0.553 196 G N -0.885 108.044 108.800 0.214 0.000 2.566 196 G HA2 0.184 4.145 3.960 0.000 0.000 0.599 196 G HA3 0.184 4.145 3.960 0.000 0.000 0.599 196 G C 0.233 175.199 174.900 0.111 0.000 1.292 196 G CA 0.232 45.407 45.100 0.126 0.000 0.922 196 G HN 0.971 nan 8.290 nan 0.000 0.514 197 T N -2.570 112.029 114.554 0.074 0.000 3.610 197 T HA 0.599 4.949 4.350 0.000 0.000 0.209 197 T C 2.624 177.346 174.700 0.037 0.000 0.889 197 T CA 2.220 64.355 62.100 0.059 0.000 1.469 197 T CB -0.623 68.275 68.868 0.049 0.000 1.557 197 T HN 2.064 nan 8.240 nan 0.000 0.431 198 A N 0.840 123.679 122.820 0.032 0.000 1.933 198 A HA 0.168 4.489 4.320 0.000 0.000 0.218 198 A C 2.312 179.900 177.584 0.006 0.000 1.175 198 A CA 1.475 53.526 52.037 0.022 0.000 0.628 198 A CB -1.045 17.975 19.000 0.033 0.000 0.814 198 A HN 0.455 nan 8.150 nan 0.000 0.444 199 L N -0.179 121.050 121.223 0.010 0.000 2.313 199 L HA 0.120 4.460 4.340 0.000 0.000 0.214 199 L C 2.315 179.166 176.870 -0.032 0.000 1.119 199 L CA 1.459 56.291 54.840 -0.015 0.000 0.809 199 L CB -0.677 41.379 42.059 -0.005 0.000 0.933 199 L HN 0.314 nan 8.230 nan 0.000 0.449 200 G N -1.101 107.701 108.800 0.004 0.000 2.418 200 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 200 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 200 G C 1.518 176.393 174.900 -0.043 0.000 1.158 200 G CA 1.038 46.144 45.100 0.010 0.000 0.771 200 G HN 0.273 nan 8.290 nan 0.000 0.545 201 V N 0.627 120.519 119.914 -0.037 0.000 2.332 201 V HA -0.191 3.930 4.120 0.000 0.000 0.248 201 V C 3.049 179.095 176.094 -0.080 0.000 1.055 201 V CA 1.579 63.846 62.300 -0.056 0.000 1.038 201 V CB -0.527 31.264 31.823 -0.054 0.000 0.651 201 V HN 0.251 nan 8.190 nan 0.000 0.450 202 V N -0.236 119.631 119.914 -0.079 0.000 2.332 202 V HA -0.286 3.834 4.120 0.000 0.000 0.248 202 V C 2.594 178.597 176.094 -0.152 0.000 1.055 202 V CA 2.151 64.396 62.300 -0.092 0.000 1.038 202 V CB -0.814 30.959 31.823 -0.083 0.000 0.651 202 V HN 0.459 nan 8.190 nan 0.000 0.450 203 R N -0.434 119.929 120.500 -0.228 0.000 2.083 203 R HA -0.242 4.098 4.340 0.000 0.000 0.237 203 R C 2.461 178.341 176.300 -0.700 0.000 1.137 203 R CA 1.928 57.735 56.100 -0.487 0.000 0.951 203 R CB -0.362 29.692 30.300 -0.410 0.000 0.851 203 R HN 0.434 nan 8.270 nan 0.000 0.434 204 Q N 0.935 120.540 119.800 -0.324 0.000 2.084 204 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 204 Q C 1.956 177.892 176.000 -0.107 0.000 0.978 204 Q CA 1.483 57.196 55.803 -0.149 0.000 0.844 204 Q CB -0.194 28.504 28.738 -0.065 0.000 0.898 204 Q HN 0.324 nan 8.270 nan 0.000 0.426 205 L N -0.686 120.480 121.223 -0.096 0.000 2.083 205 L HA -0.127 4.213 4.340 0.000 0.000 0.209 205 L C 2.135 178.993 176.870 -0.021 0.000 1.083 205 L CA 1.140 55.952 54.840 -0.046 0.000 0.752 205 L CB -0.513 41.527 42.059 -0.032 0.000 0.899 205 L HN 0.266 nan 8.230 nan 0.000 0.433 206 F N -0.350 119.473 119.950 -0.213 0.000 2.146 206 F HA -0.223 4.305 4.527 0.000 0.000 0.298 206 F C 2.268 178.036 175.800 -0.052 0.000 1.096 206 F CA 1.285 59.181 58.000 -0.174 0.000 1.275 206 F CB -0.310 38.537 39.000 -0.256 0.000 1.008 206 F HN -0.037 nan 8.300 nan 0.000 0.480 207 Y N 0.663 120.855 120.300 -0.181 0.000 2.242 207 Y HA -0.143 4.407 4.550 0.000 0.000 0.291 207 Y C 2.169 177.932 175.900 -0.229 0.000 1.137 207 Y CA 1.074 59.016 58.100 -0.264 0.000 1.181 207 Y CB -1.357 37.044 38.460 -0.098 0.000 0.989 207 Y HN 0.104 nan 8.280 nan 0.000 0.527 208 D N -1.011 119.382 120.400 -0.013 0.000 2.363 208 D HA 0.084 4.724 4.640 0.000 0.000 0.220 208 D C 1.779 178.035 176.300 -0.072 0.000 0.994 208 D CA 1.095 55.073 54.000 -0.038 0.000 0.890 208 D CB -0.291 40.494 40.800 -0.025 0.000 0.906 208 D HN 0.401 nan 8.370 nan 0.000 0.530 209 G N 1.251 109.976 108.800 -0.125 0.000 2.182 209 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 209 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 209 G C 0.942 175.810 174.900 -0.053 0.000 1.042 209 G CA 0.064 45.094 45.100 -0.116 0.000 0.775 209 G HN 0.233 nan 8.290 nan 0.000 0.501 210 K N -1.168 119.211 120.400 -0.035 0.000 2.402 210 K HA 0.287 4.608 4.320 0.000 0.000 0.204 210 K C 0.643 177.251 176.600 0.012 0.000 1.056 210 K CA -0.300 55.981 56.287 -0.011 0.000 1.069 210 K CB 0.894 33.384 32.500 -0.016 0.000 0.888 210 K HN 0.446 nan 8.250 nan 0.000 0.546 211 L N 1.999 123.245 121.223 0.038 0.000 2.264 211 L HA 0.156 4.496 4.340 0.000 0.000 0.289 211 L C 1.303 178.212 176.870 0.064 0.000 1.044 211 L CA 0.139 55.015 54.840 0.061 0.000 0.807 211 L CB 1.532 43.652 42.059 0.103 0.000 1.192 211 L HN -0.049 nan 8.230 nan 0.000 0.425 212 E N 4.699 124.922 120.200 0.039 0.000 2.051 212 E HA 0.038 4.389 4.350 0.000 0.000 0.189 212 E C 0.110 176.705 176.600 -0.008 0.000 0.979 212 E CA 0.988 57.405 56.400 0.028 0.000 0.803 212 E CB 0.292 30.014 29.700 0.037 0.000 0.761 212 E HN 0.612 nan 8.360 nan 0.000 0.451 213 R N -0.990 119.487 120.500 -0.038 0.000 2.644 213 R HA 0.350 4.690 4.340 0.000 0.000 0.257 213 R C -2.176 174.028 176.300 -0.159 0.000 1.082 213 R CA -0.436 55.567 56.100 -0.163 0.000 0.927 213 R CB 1.611 31.726 30.300 -0.308 0.000 1.258 213 R HN 0.044 nan 8.270 nan 0.000 0.459 214 V N 5.168 124.959 119.914 -0.205 0.000 2.394 214 V HA 0.490 4.610 4.120 0.000 0.000 0.282 214 V C -1.276 174.689 176.094 -0.215 0.000 1.031 214 V CA -0.323 61.899 62.300 -0.130 0.000 0.881 214 V CB 1.041 32.810 31.823 -0.091 0.000 0.982 214 V HN 0.674 nan 8.190 nan 0.000 0.451 215 Y N 5.121 125.412 120.300 -0.015 0.000 2.326 215 Y HA 0.675 5.225 4.550 0.000 0.000 0.337 215 Y C 0.617 176.511 175.900 -0.009 0.000 1.023 215 Y CA -0.118 57.975 58.100 -0.012 0.000 1.143 215 Y CB 1.579 40.033 38.460 -0.009 0.000 1.183 215 Y HN 0.768 nan 8.280 nan 0.000 0.485 216 A N 3.184 126.070 122.820 0.111 0.000 2.287 216 A HA 0.518 4.838 4.320 0.000 0.000 0.317 216 A C -0.699 176.927 177.584 0.070 0.000 1.220 216 A CA -0.670 51.408 52.037 0.069 0.000 0.835 216 A CB 0.034 19.052 19.000 0.029 0.000 1.180 216 A HN 0.895 nan 8.150 nan 0.000 0.500 217 C N 2.071 121.407 119.300 0.060 0.000 2.637 217 C HA 0.104 4.564 4.460 0.000 0.000 0.418 217 C C 2.102 177.112 174.990 0.035 0.000 1.319 217 C CA 0.160 59.204 59.018 0.043 0.000 1.949 217 C CB -0.188 27.573 27.740 0.034 0.000 2.639 217 C HN 1.131 nan 8.230 nan 0.000 0.594 218 E N 1.382 121.598 120.200 0.026 0.000 2.086 218 E HA -0.196 4.155 4.350 0.000 0.000 0.200 218 E C 0.427 177.040 176.600 0.023 0.000 1.012 218 E CA 1.878 58.289 56.400 0.018 0.000 0.812 218 E CB 0.039 29.744 29.700 0.009 0.000 0.743 218 E HN 0.921 nan 8.360 nan 0.000 0.453 219 T N 1.101 115.668 114.554 0.022 0.000 3.875 219 T HA -0.133 4.217 4.350 0.000 0.000 0.381 219 T C -0.399 174.316 174.700 0.026 0.000 0.760 219 T CA 0.443 62.557 62.100 0.024 0.000 2.040 219 T CB -1.093 67.797 68.868 0.038 0.000 1.778 219 T HN 0.231 nan 8.240 nan 0.000 0.822 220 R N 1.696 122.202 120.500 0.010 0.000 2.734 220 R HA 0.209 4.550 4.340 0.000 0.000 0.266 220 R C -1.217 175.082 176.300 -0.001 0.000 1.044 220 R CA -1.608 54.496 56.100 0.006 0.000 1.128 220 R CB 0.081 30.379 30.300 -0.003 0.000 1.010 220 R HN 0.274 nan 8.270 nan 0.000 0.461 221 P HA 0.008 nan 4.420 nan 0.000 0.252 221 P C 0.903 178.241 177.300 0.063 0.000 1.218 221 P CA 0.347 63.461 63.100 0.024 0.000 0.807 221 P CB 0.141 31.848 31.700 0.012 0.000 1.072 222 W N 1.511 122.756 121.300 -0.092 0.000 2.770 222 W HA 0.106 4.766 4.660 0.000 0.000 0.256 222 W C -0.114 176.363 176.519 -0.070 0.000 1.291 222 W CA 0.684 57.977 57.345 -0.086 0.000 1.396 222 W CB -0.309 29.087 29.460 -0.107 0.000 1.114 222 W HN -0.078 nan 8.180 nan 0.000 0.637 223 N N 0.373 119.124 118.700 0.085 0.000 2.783 223 N HA -0.249 4.491 4.740 0.000 0.000 0.247 223 N C 0.529 176.073 175.510 0.056 0.000 1.089 223 N CA 1.298 54.352 53.050 0.007 0.000 0.690 223 N CB -1.814 36.616 38.487 -0.096 0.000 0.991 223 N HN 0.302 nan 8.380 nan 0.000 0.552 224 Q N -0.568 119.353 119.800 0.202 0.000 2.135 224 Q HA 0.010 4.350 4.340 0.000 0.000 0.204 224 Q C 2.177 178.243 176.000 0.109 0.000 0.981 224 Q CA 1.940 57.875 55.803 0.221 0.000 0.856 224 Q CB -0.282 28.584 28.738 0.213 0.000 0.902 224 Q HN 0.647 nan 8.270 nan 0.000 0.425 225 G N -0.006 108.839 108.800 0.074 0.000 2.404 225 G HA2 -0.153 3.807 3.960 0.000 0.000 0.214 225 G HA3 -0.153 3.807 3.960 0.000 0.000 0.214 225 G C 1.456 176.378 174.900 0.036 0.000 1.189 225 G CA 0.685 45.815 45.100 0.051 0.000 0.789 225 G HN 0.443 nan 8.290 nan 0.000 0.533 226 A N 0.305 123.137 122.820 0.020 0.000 1.969 226 A HA 0.078 4.398 4.320 0.000 0.000 0.218 226 A C 2.448 180.032 177.584 -0.000 0.000 1.169 226 A CA 1.585 53.624 52.037 0.004 0.000 0.635 226 A CB -0.225 18.768 19.000 -0.013 0.000 0.810 226 A HN 0.359 nan 8.150 nan 0.000 0.445 227 R N -1.273 119.217 120.500 -0.016 0.000 2.123 227 R HA 0.297 4.637 4.340 0.000 0.000 0.209 227 R C 1.837 178.139 176.300 0.003 0.000 1.078 227 R CA 0.834 56.907 56.100 -0.045 0.000 1.028 227 R CB -0.125 30.091 30.300 -0.140 0.000 0.939 227 R HN 0.448 nan 8.270 nan 0.000 0.463 228 L N -1.003 120.247 121.223 0.045 0.000 2.269 228 L HA 0.124 4.464 4.340 0.000 0.000 0.200 228 L C 2.018 178.975 176.870 0.145 0.000 1.069 228 L CA 0.749 55.648 54.840 0.098 0.000 0.804 228 L CB -0.378 41.748 42.059 0.112 0.000 0.987 228 L HN 0.076 nan 8.230 nan 0.000 0.468 229 T N 0.247 114.859 114.554 0.097 0.000 2.777 229 T HA -0.121 4.229 4.350 0.000 0.000 0.266 229 T C 2.050 176.779 174.700 0.048 0.000 1.040 229 T CA 1.205 63.346 62.100 0.068 0.000 1.141 229 T CB -0.118 68.777 68.868 0.045 0.000 0.868 229 T HN -0.007 nan 8.240 nan 0.000 0.444 230 V N 0.671 120.616 119.914 0.051 0.000 2.287 230 V HA -0.197 3.923 4.120 0.000 0.000 0.248 230 V C 2.027 178.151 176.094 0.051 0.000 1.053 230 V CA 1.730 64.047 62.300 0.029 0.000 1.027 230 V CB -0.768 31.072 31.823 0.029 0.000 0.646 230 V HN 0.499 nan 8.190 nan 0.000 0.447 231 Y N 1.285 121.572 120.300 -0.020 0.000 2.114 231 Y HA -0.283 4.267 4.550 0.000 0.000 0.282 231 Y C 2.583 178.481 175.900 -0.005 0.000 1.165 231 Y CA 2.264 60.356 58.100 -0.012 0.000 1.148 231 Y CB -0.258 38.198 38.460 -0.007 0.000 0.972 231 Y HN 0.359 nan 8.280 nan 0.000 0.504 232 E N -1.049 119.172 120.200 0.035 0.000 2.077 232 E HA -0.251 4.099 4.350 0.000 0.000 0.193 232 E C 2.308 178.838 176.600 -0.117 0.000 0.989 232 E CA 1.522 57.898 56.400 -0.040 0.000 0.800 232 E CB -0.463 29.272 29.700 0.058 0.000 0.746 232 E HN 0.502 nan 8.360 nan 0.000 0.452 233 C N 0.442 119.673 119.300 -0.115 0.000 2.440 233 C HA -0.070 4.391 4.460 0.000 0.000 0.278 233 C C 2.766 177.645 174.990 -0.186 0.000 1.295 233 C CA 0.186 59.098 59.018 -0.176 0.000 1.738 233 C CB -0.695 26.948 27.740 -0.162 0.000 1.987 233 C HN 0.241 nan 8.230 nan 0.000 0.492 234 V N 0.670 120.486 119.914 -0.162 0.000 2.358 234 V HA -0.206 3.914 4.120 0.000 0.000 0.246 234 V C 2.606 178.600 176.094 -0.167 0.000 1.047 234 V CA 1.696 63.906 62.300 -0.151 0.000 1.035 234 V CB -0.696 31.052 31.823 -0.123 0.000 0.658 234 V HN 0.523 nan 8.190 nan 0.000 0.452 235 Q N 0.024 119.677 119.800 -0.245 0.000 2.226 235 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 235 Q C 1.707 177.663 176.000 -0.072 0.000 0.975 235 Q CA 1.260 56.943 55.803 -0.200 0.000 0.866 235 Q CB -0.138 28.423 28.738 -0.296 0.000 0.915 235 Q HN 0.713 nan 8.270 nan 0.000 0.440 236 E N -0.015 120.144 120.200 -0.069 0.000 2.538 236 E HA 0.030 4.380 4.350 0.000 0.000 0.207 236 E C -0.584 175.987 176.600 -0.048 0.000 1.002 236 E CA -0.193 56.213 56.400 0.010 0.000 0.952 236 E CB 0.643 30.370 29.700 0.046 0.000 1.031 236 E HN 0.188 nan 8.360 nan 0.000 0.476 237 D N 0.840 121.179 120.400 -0.102 0.000 2.911 237 D HA -0.207 4.433 4.640 0.000 0.000 0.227 237 D C -0.201 175.920 176.300 -0.300 0.000 1.164 237 D CA 0.769 54.712 54.000 -0.095 0.000 0.782 237 D CB -1.359 39.476 40.800 0.059 0.000 1.094 237 D HN 0.350 nan 8.370 nan 0.000 0.425 238 I N 2.020 122.243 120.570 -0.579 0.000 2.452 238 I HA 0.077 4.247 4.170 0.000 0.000 0.287 238 I C -1.534 174.340 176.117 -0.404 0.000 1.079 238 I CA -1.362 59.409 61.300 -0.882 0.000 1.387 238 I CB 0.391 37.903 38.000 -0.813 0.000 1.404 238 I HN -0.260 nan 8.210 nan 0.000 0.522 239 P HA -0.045 nan 4.420 nan 0.000 0.261 239 P C -0.685 176.495 177.300 -0.200 0.000 1.203 239 P CA -0.018 62.987 63.100 -0.157 0.000 0.767 239 P CB 0.558 32.214 31.700 -0.073 0.000 0.785 240 C N 3.775 122.961 119.300 -0.190 0.000 2.698 240 C HA 0.632 5.092 4.460 0.000 0.000 0.309 240 C C -0.554 174.317 174.990 -0.199 0.000 1.186 240 C CA 0.060 58.958 59.018 -0.200 0.000 1.474 240 C CB 1.504 29.153 27.740 -0.150 0.000 2.020 240 C HN 0.586 nan 8.230 nan 0.000 0.474 241 T N 5.660 120.065 114.554 -0.249 0.000 2.840 241 T HA 0.448 4.798 4.350 0.000 0.000 0.287 241 T C -0.810 173.877 174.700 -0.022 0.000 0.991 241 T CA -0.237 61.767 62.100 -0.159 0.000 0.964 241 T CB 1.168 69.878 68.868 -0.263 0.000 0.954 241 T HN 0.682 nan 8.240 nan 0.000 0.438 242 L N 6.226 127.454 121.223 0.007 0.000 2.305 242 L HA 0.748 5.088 4.340 0.000 0.000 0.281 242 L C -0.533 176.374 176.870 0.060 0.000 1.085 242 L CA -0.273 54.587 54.840 0.033 0.000 0.813 242 L CB 0.110 42.177 42.059 0.013 0.000 1.157 242 L HN 0.694 nan 8.230 nan 0.000 0.436 243 I N 1.366 121.977 120.570 0.068 0.000 2.934 243 I HA 0.556 4.727 4.170 0.000 0.000 0.306 243 I C -0.638 175.498 176.117 0.031 0.000 1.110 243 I CA -0.754 60.580 61.300 0.055 0.000 1.019 243 I CB 1.720 39.760 38.000 0.066 0.000 1.227 243 I HN 0.452 nan 8.210 nan 0.000 0.434 244 C N 3.001 122.312 119.300 0.018 0.000 2.605 244 C HA 0.128 4.588 4.460 0.000 0.000 0.404 244 C C 1.685 176.678 174.990 0.006 0.000 1.284 244 C CA -0.093 58.930 59.018 0.009 0.000 2.199 244 C CB 0.009 27.751 27.740 0.003 0.000 2.647 244 C HN 0.855 nan 8.230 nan 0.000 0.604 245 D N 1.816 122.219 120.400 0.005 0.000 2.158 245 D HA -0.103 4.537 4.640 0.000 0.000 0.197 245 D C 2.080 178.376 176.300 -0.006 0.000 0.995 245 D CA 1.869 55.871 54.000 0.002 0.000 0.846 245 D CB -0.415 40.388 40.800 0.004 0.000 0.941 245 D HN 0.893 nan 8.370 nan 0.000 0.456 246 G N 0.432 109.227 108.800 -0.007 0.000 2.534 246 G HA2 -0.016 3.944 3.960 0.000 0.000 0.217 246 G HA3 -0.016 3.944 3.960 0.000 0.000 0.217 246 G C 1.487 176.374 174.900 -0.022 0.000 1.128 246 G CA 0.677 45.768 45.100 -0.014 0.000 0.784 246 G HN 0.370 nan 8.290 nan 0.000 0.542 247 A N 0.467 123.274 122.820 -0.021 0.000 2.251 247 A HA 0.613 4.933 4.320 0.000 0.000 0.209 247 A C 2.526 180.076 177.584 -0.057 0.000 1.187 247 A CA 1.252 53.270 52.037 -0.032 0.000 0.823 247 A CB -0.228 18.759 19.000 -0.021 0.000 0.846 247 A HN 0.486 nan 8.150 nan 0.000 0.486 248 A N -0.095 122.693 122.820 -0.053 0.000 1.908 248 A HA -0.119 4.201 4.320 0.000 0.000 0.218 248 A C 2.422 179.936 177.584 -0.116 0.000 1.181 248 A CA 2.181 54.173 52.037 -0.074 0.000 0.627 248 A CB -0.764 18.211 19.000 -0.042 0.000 0.818 248 A HN 0.426 nan 8.150 nan 0.000 0.445 249 S N -0.812 114.837 115.700 -0.085 0.000 2.368 249 S HA -0.115 4.355 4.470 0.000 0.000 0.224 249 S C 2.340 176.832 174.600 -0.180 0.000 1.029 249 S CA 1.355 59.501 58.200 -0.090 0.000 0.988 249 S CB -0.311 62.903 63.200 0.023 0.000 0.838 249 S HN 0.667 nan 8.310 nan 0.000 0.462 250 S N 0.636 116.273 115.700 -0.106 0.000 2.382 250 S HA -0.013 4.458 4.470 0.000 0.000 0.228 250 S C 0.878 175.390 174.600 -0.148 0.000 1.027 250 S CA 0.362 58.506 58.200 -0.094 0.000 0.991 250 S CB -0.450 62.718 63.200 -0.053 0.000 0.823 250 S HN 0.310 nan 8.310 nan 0.000 0.469 254 N N -0.344 118.309 118.700 -0.078 0.000 2.395 254 N HA 0.177 4.917 4.740 0.000 0.000 0.175 254 N C -0.056 175.424 175.510 -0.050 0.000 1.029 254 N CA 0.440 53.462 53.050 -0.046 0.000 0.897 254 N CB 0.265 38.726 38.487 -0.043 0.000 0.991 254 N HN 0.170 nan 8.380 nan 0.000 0.441 255 R N 0.364 120.811 120.500 -0.089 0.000 2.807 255 R HA 0.315 4.655 4.340 0.000 0.000 0.276 255 R C -0.931 175.327 176.300 -0.071 0.000 0.979 255 R CA -0.961 55.094 56.100 -0.074 0.000 0.928 255 R CB 1.464 31.698 30.300 -0.110 0.000 1.191 255 R HN -0.195 nan 8.270 nan 0.000 0.471 256 K N 2.539 122.925 120.400 -0.024 0.000 2.338 256 K HA 0.191 4.511 4.320 0.000 0.000 0.290 256 K C -0.719 175.882 176.600 0.001 0.000 1.069 256 K CA 0.061 56.345 56.287 -0.005 0.000 0.941 256 K CB 0.334 32.845 32.500 0.019 0.000 1.023 256 K HN 0.354 nan 8.250 nan 0.000 0.477 257 I N 4.833 125.395 120.570 -0.014 0.000 2.355 257 I HA 0.140 4.311 4.170 0.000 0.000 0.288 257 I C 0.288 176.433 176.117 0.047 0.000 0.999 257 I CA -0.479 60.826 61.300 0.008 0.000 1.163 257 I CB 1.345 39.318 38.000 -0.046 0.000 1.316 257 I HN 0.712 nan 8.210 nan 0.000 0.454 258 D N 4.483 124.926 120.400 0.072 0.000 2.123 258 D HA 0.148 4.788 4.640 0.000 0.000 0.200 258 D C 0.641 177.014 176.300 0.122 0.000 0.976 258 D CA 1.169 55.219 54.000 0.084 0.000 0.831 258 D CB 0.389 41.234 40.800 0.074 0.000 0.974 258 D HN 0.666 nan 8.370 nan 0.000 0.469 259 A N -0.412 122.487 122.820 0.132 0.000 2.589 259 A HA 0.527 4.848 4.320 0.000 0.000 0.296 259 A C -1.440 176.241 177.584 0.161 0.000 1.062 259 A CA -0.697 51.459 52.037 0.199 0.000 0.686 259 A CB 1.415 20.582 19.000 0.279 0.000 1.282 259 A HN -0.086 nan 8.150 nan 0.000 0.404 260 V N 1.949 121.967 119.914 0.172 0.000 2.364 260 V HA 0.442 4.563 4.120 0.000 0.000 0.272 260 V C -0.350 175.853 176.094 0.181 0.000 1.036 260 V CA -0.323 62.058 62.300 0.135 0.000 0.880 260 V CB 1.107 32.985 31.823 0.093 0.000 0.991 260 V HN 0.630 nan 8.190 nan 0.000 0.460 261 V N 6.625 126.622 119.914 0.138 0.000 2.350 261 V HA 0.556 4.676 4.120 0.000 0.000 0.285 261 V C -0.035 176.111 176.094 0.087 0.000 1.014 261 V CA -0.514 61.864 62.300 0.130 0.000 0.831 261 V CB 1.574 33.439 31.823 0.069 0.000 1.000 261 V HN 0.720 nan 8.190 nan 0.000 0.433 262 V N 2.315 122.280 119.914 0.085 0.000 3.103 262 V HA 1.057 5.177 4.120 0.000 0.000 0.318 262 V C 0.551 176.675 176.094 0.049 0.000 1.114 262 V CA -0.182 62.155 62.300 0.062 0.000 1.020 262 V CB 1.691 33.550 31.823 0.060 0.000 1.085 262 V HN 0.773 nan 8.190 nan 0.000 0.446 263 G N -0.097 108.729 108.800 0.044 0.000 2.510 263 G HA2 0.834 4.794 3.960 0.000 0.000 0.280 263 G HA3 0.834 4.794 3.960 0.000 0.000 0.280 263 G C -0.385 174.531 174.900 0.027 0.000 1.386 263 G CA -0.302 44.818 45.100 0.035 0.000 1.047 263 G HN 1.797 nan 8.290 nan 0.000 0.527 264 A N -1.889 120.942 122.820 0.018 0.000 2.606 264 A HA 0.664 4.984 4.320 0.000 0.000 0.293 264 A C -0.246 177.337 177.584 -0.002 0.000 1.082 264 A CA -0.421 51.617 52.037 0.002 0.000 0.685 264 A CB 1.422 20.402 19.000 -0.032 0.000 1.284 264 A HN 0.453 nan 8.150 nan 0.000 0.408 265 D N -0.401 119.980 120.400 -0.032 0.000 2.514 265 D HA 0.154 4.794 4.640 0.000 0.000 0.249 265 D C 0.240 176.469 176.300 -0.119 0.000 1.036 265 D CA 0.567 54.514 54.000 -0.087 0.000 0.911 265 D CB 0.771 41.452 40.800 -0.199 0.000 1.145 265 D HN 0.486 nan 8.370 nan 0.000 0.495 266 R N 0.879 121.305 120.500 -0.123 0.000 2.508 266 R HA 0.420 4.760 4.340 0.000 0.000 0.283 266 R C -1.726 174.517 176.300 -0.095 0.000 1.120 266 R CA -0.349 55.683 56.100 -0.114 0.000 0.958 266 R CB 1.412 31.621 30.300 -0.152 0.000 1.215 266 R HN -0.139 nan 8.270 nan 0.000 0.427 267 I N 4.850 125.369 120.570 -0.085 0.000 2.354 267 I HA 0.299 4.469 4.170 0.000 0.000 0.286 267 I C 0.239 176.316 176.117 -0.068 0.000 1.007 267 I CA -0.772 60.477 61.300 -0.086 0.000 1.167 267 I CB 1.405 39.339 38.000 -0.110 0.000 1.320 267 I HN 0.600 nan 8.210 nan 0.000 0.458 268 C N 3.727 122.996 119.300 -0.050 0.000 2.633 268 C HA 0.017 4.478 4.460 0.000 0.000 0.345 268 C C 2.084 177.069 174.990 -0.007 0.000 1.384 268 C CA -0.286 58.717 59.018 -0.026 0.000 2.418 268 C CB 0.557 28.295 27.740 -0.005 0.000 2.425 268 C HN 0.806 nan 8.230 nan 0.000 0.705 269 Q N 2.102 121.904 119.800 0.004 0.000 2.096 269 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 269 Q C 1.881 177.913 176.000 0.055 0.000 0.982 269 Q CA 2.626 58.439 55.803 0.018 0.000 0.850 269 Q CB -0.402 28.341 28.738 0.008 0.000 0.901 269 Q HN 0.855 nan 8.270 nan 0.000 0.422 270 N N -1.219 117.523 118.700 0.070 0.000 2.494 270 N HA 0.040 4.781 4.740 0.000 0.000 0.182 270 N C 1.047 176.678 175.510 0.202 0.000 1.076 270 N CA 1.304 54.425 53.050 0.119 0.000 0.908 270 N CB 0.085 38.635 38.487 0.105 0.000 0.967 270 N HN 0.422 nan 8.380 nan 0.000 0.449 271 G N -0.564 108.312 108.800 0.126 0.000 2.231 271 G HA2 -0.214 3.746 3.960 0.000 0.000 0.206 271 G HA3 -0.214 3.746 3.960 0.000 0.000 0.206 271 G C -0.785 174.111 174.900 -0.005 0.000 0.996 271 G CA -0.065 45.077 45.100 0.071 0.000 0.645 271 G HN 0.389 nan 8.290 nan 0.000 0.498 272 D N 1.863 122.281 120.400 0.029 0.000 2.531 272 D HA 0.404 5.044 4.640 0.000 0.000 0.239 272 D C 0.330 176.603 176.300 -0.044 0.000 1.144 272 D CA 1.111 55.107 54.000 -0.006 0.000 0.869 272 D CB 0.868 41.664 40.800 -0.006 0.000 1.160 272 D HN 0.122 nan 8.370 nan 0.000 0.484 273 T N 1.729 116.253 114.554 -0.050 0.000 2.772 273 T HA 0.561 4.911 4.350 0.000 0.000 0.288 273 T C 0.040 174.715 174.700 -0.041 0.000 0.994 273 T CA -0.698 61.368 62.100 -0.056 0.000 0.951 273 T CB 1.266 70.100 68.868 -0.058 0.000 0.933 273 T HN 0.344 nan 8.240 nan 0.000 0.447 274 A N 4.302 127.086 122.820 -0.060 0.000 2.354 274 A HA 0.676 4.996 4.320 0.000 0.000 0.281 274 A C 0.283 177.865 177.584 -0.003 0.000 1.174 274 A CA -0.331 51.672 52.037 -0.056 0.000 0.828 274 A CB -0.034 18.876 19.000 -0.151 0.000 1.099 274 A HN 0.764 nan 8.150 nan 0.000 0.516 275 N N 0.695 119.461 118.700 0.111 0.000 2.853 275 N HA 0.378 5.118 4.740 0.000 0.000 0.258 275 N C -0.900 174.787 175.510 0.295 0.000 1.444 275 N CA -0.760 52.405 53.050 0.193 0.000 0.837 275 N CB 1.084 39.632 38.487 0.101 0.000 1.489 275 N HN 0.446 nan 8.380 nan 0.000 0.529 276 K N 0.960 121.480 120.400 0.199 0.000 2.569 276 K HA 0.037 4.357 4.320 0.000 0.000 0.280 276 K C -0.201 176.387 176.600 -0.020 0.000 0.984 276 K CA 0.036 56.313 56.287 -0.016 0.000 1.064 276 K CB -0.244 32.226 32.500 -0.051 0.000 0.866 276 K HN 0.523 nan 8.250 nan 0.000 0.492 277 I N 3.937 124.432 120.570 -0.124 0.000 2.906 277 I HA 0.071 4.241 4.170 0.000 0.000 0.302 277 I C 1.336 177.439 176.117 -0.022 0.000 1.220 277 I CA 2.365 63.620 61.300 -0.075 0.000 1.441 277 I CB 0.046 37.944 38.000 -0.170 0.000 1.336 277 I HN 0.855 nan 8.210 nan 0.000 0.565 278 G N 3.476 112.295 108.800 0.032 0.000 2.259 278 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 278 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 278 G C 0.945 175.880 174.900 0.057 0.000 1.001 278 G CA 0.332 45.455 45.100 0.037 0.000 0.627 278 G HN 0.626 nan 8.290 nan 0.000 0.501 279 T N 0.218 114.820 114.554 0.080 0.000 2.746 279 T HA -0.096 4.255 4.350 0.000 0.000 0.267 279 T C 1.808 176.591 174.700 0.138 0.000 1.039 279 T CA 1.838 63.994 62.100 0.094 0.000 1.142 279 T CB -0.242 68.683 68.868 0.095 0.000 0.866 279 T HN 0.509 nan 8.240 nan 0.000 0.444 280 Y N 2.783 123.099 120.300 0.027 0.000 2.181 280 Y HA -0.134 4.416 4.550 0.000 0.000 0.288 280 Y C 2.318 178.235 175.900 0.028 0.000 1.146 280 Y CA 1.061 59.178 58.100 0.028 0.000 1.164 280 Y CB -0.858 37.624 38.460 0.037 0.000 0.982 280 Y HN 0.107 nan 8.280 nan 0.000 0.515 281 N N 0.198 118.849 118.700 -0.082 0.000 2.104 281 N HA -0.191 4.549 4.740 0.000 0.000 0.190 281 N C 1.757 177.204 175.510 -0.105 0.000 1.024 281 N CA 1.499 54.454 53.050 -0.159 0.000 0.853 281 N CB -0.588 37.868 38.487 -0.052 0.000 1.008 281 N HN 0.401 nan 8.380 nan 0.000 0.424 282 L N 0.303 121.508 121.223 -0.031 0.000 2.056 282 L HA 0.069 4.409 4.340 0.000 0.000 0.207 282 L C 2.149 179.022 176.870 0.004 0.000 1.078 282 L CA 1.724 56.563 54.840 -0.002 0.000 0.749 282 L CB -1.038 41.036 42.059 0.024 0.000 0.901 282 L HN 0.234 nan 8.230 nan 0.000 0.433 283 A N -1.525 121.298 122.820 0.006 0.000 1.898 283 A HA -0.131 4.189 4.320 0.000 0.000 0.216 283 A C 2.286 179.862 177.584 -0.014 0.000 1.181 283 A CA 1.769 53.819 52.037 0.021 0.000 0.620 283 A CB -0.939 18.110 19.000 0.080 0.000 0.819 283 A HN 0.243 nan 8.150 nan 0.000 0.442 284 V N -0.526 119.319 119.914 -0.115 0.000 2.295 284 V HA -0.214 3.906 4.120 0.000 0.000 0.246 284 V C 2.815 178.896 176.094 -0.022 0.000 1.049 284 V CA 2.376 64.598 62.300 -0.130 0.000 1.024 284 V CB -0.689 30.949 31.823 -0.308 0.000 0.648 284 V HN 0.643 nan 8.190 nan 0.000 0.447 285 S N -0.578 115.120 115.700 -0.004 0.000 2.387 285 S HA -0.111 4.359 4.470 0.000 0.000 0.226 285 S C 2.148 176.898 174.600 0.250 0.000 1.026 285 S CA 1.348 59.621 58.200 0.123 0.000 0.972 285 S CB -0.289 62.971 63.200 0.100 0.000 0.814 285 S HN 0.603 nan 8.310 nan 0.000 0.477 286 A N 1.504 124.407 122.820 0.138 0.000 1.908 286 A HA -0.144 4.176 4.320 0.000 0.000 0.218 286 A C 2.129 179.782 177.584 0.115 0.000 1.181 286 A CA 1.905 54.018 52.037 0.126 0.000 0.627 286 A CB -0.675 18.366 19.000 0.068 0.000 0.818 286 A HN 0.604 nan 8.150 nan 0.000 0.445 287 K N -1.690 118.759 120.400 0.082 0.000 2.057 287 K HA -0.138 4.182 4.320 0.000 0.000 0.206 287 K C 1.811 178.440 176.600 0.049 0.000 1.050 287 K CA 1.486 57.803 56.287 0.049 0.000 0.935 287 K CB -0.302 32.217 32.500 0.031 0.000 0.715 287 K HN 0.416 nan 8.250 nan 0.000 0.439 288 F N 1.119 121.017 119.950 -0.087 0.000 2.171 288 F HA -0.194 4.333 4.527 0.000 0.000 0.300 288 F C 1.884 177.512 175.800 -0.286 0.000 1.090 288 F CA 1.550 59.425 58.000 -0.209 0.000 1.293 288 F CB 0.112 38.930 39.000 -0.304 0.000 1.013 288 F HN 0.186 nan 8.300 nan 0.000 0.486 289 H N -0.654 118.482 119.070 0.111 0.000 2.551 289 H HA 0.271 4.827 4.556 0.000 0.000 0.271 289 H C 1.749 177.066 175.328 -0.019 0.000 0.984 289 H CA 0.681 56.750 56.048 0.035 0.000 1.164 289 H CB -0.161 29.659 29.762 0.096 0.000 1.437 289 H HN 0.330 nan 8.280 nan 0.000 0.550 290 G N 1.512 110.341 108.800 0.047 0.000 2.221 290 G HA2 -0.262 3.698 3.960 0.000 0.000 0.265 290 G HA3 -0.262 3.698 3.960 0.000 0.000 0.265 290 G C -0.014 174.915 174.900 0.048 0.000 1.041 290 G CA 0.383 45.494 45.100 0.019 0.000 0.807 290 G HN 0.215 nan 8.290 nan 0.000 0.502 291 V N 1.527 121.484 119.914 0.072 0.000 2.347 291 V HA 0.384 4.504 4.120 0.000 0.000 0.280 291 V C 0.924 177.049 176.094 0.052 0.000 1.021 291 V CA -0.581 61.761 62.300 0.070 0.000 0.847 291 V CB 1.454 33.323 31.823 0.076 0.000 0.990 291 V HN 0.586 nan 8.190 nan 0.000 0.444 292 K N 5.094 125.523 120.400 0.050 0.000 2.401 292 K HA 0.438 4.758 4.320 0.000 0.000 0.278 292 K C -0.711 175.873 176.600 -0.026 0.000 1.018 292 K CA -0.335 55.940 56.287 -0.020 0.000 0.981 292 K CB 1.215 33.692 32.500 -0.039 0.000 0.933 292 K HN 0.544 nan 8.250 nan 0.000 0.477 293 L N 3.881 125.029 121.223 -0.124 0.000 2.296 293 L HA 0.390 4.730 4.340 0.000 0.000 0.286 293 L C -1.523 175.229 176.870 -0.197 0.000 1.023 293 L CA -0.756 54.049 54.840 -0.059 0.000 0.812 293 L CB 0.651 42.702 42.059 -0.014 0.000 1.223 293 L HN 0.600 nan 8.230 nan 0.000 0.421 294 Y N 3.576 123.891 120.300 0.024 0.000 2.377 294 Y HA 0.550 5.100 4.550 0.000 0.000 0.339 294 Y C -0.277 175.613 175.900 -0.017 0.000 1.011 294 Y CA -0.743 57.357 58.100 0.001 0.000 1.093 294 Y CB 2.115 40.578 38.460 0.006 0.000 1.201 294 Y HN 0.182 nan 8.280 nan 0.000 0.455 295 V N 3.395 123.361 119.914 0.086 0.000 2.357 295 V HA 0.684 4.804 4.120 0.000 0.000 0.284 295 V C -0.263 175.840 176.094 0.015 0.000 1.018 295 V CA -0.838 61.474 62.300 0.020 0.000 0.841 295 V CB 1.012 32.797 31.823 -0.062 0.000 0.991 295 V HN 0.857 nan 8.190 nan 0.000 0.437 296 A N 4.496 127.332 122.820 0.026 0.000 2.271 296 A HA 0.962 5.282 4.320 0.000 0.000 0.317 296 A C 0.015 177.600 177.584 0.002 0.000 1.245 296 A CA -0.015 52.031 52.037 0.015 0.000 0.857 296 A CB 0.985 20.001 19.000 0.026 0.000 1.175 296 A HN 1.491 nan 8.150 nan 0.000 0.512 297 A N 3.977 126.787 122.820 -0.016 0.000 2.594 297 A HA 0.851 5.171 4.320 0.000 0.000 0.296 297 A C -3.278 174.276 177.584 -0.049 0.000 1.061 297 A CA -1.258 50.765 52.037 -0.023 0.000 0.689 297 A CB 1.223 20.198 19.000 -0.041 0.000 1.280 297 A HN 0.554 nan 8.150 nan 0.000 0.406 298 P HA 0.165 nan 4.420 nan 0.000 0.274 298 P C 0.695 177.865 177.300 -0.217 0.000 1.246 298 P CA 0.185 63.200 63.100 -0.142 0.000 0.795 298 P CB 0.777 32.455 31.700 -0.037 0.000 1.006 299 T N -0.498 113.829 114.554 -0.379 0.000 3.007 299 T HA -0.096 4.254 4.350 0.000 0.000 0.270 299 T C 1.646 176.224 174.700 -0.203 0.000 1.107 299 T CA 1.868 63.796 62.100 -0.285 0.000 1.118 299 T CB -0.761 67.912 68.868 -0.324 0.000 0.889 299 T HN 0.501 nan 8.240 nan 0.000 0.506 300 T N -0.029 114.408 114.554 -0.196 0.000 3.113 300 T HA -0.009 4.341 4.350 0.000 0.000 0.263 300 T C 1.600 176.279 174.700 -0.035 0.000 1.143 300 T CA 1.361 63.423 62.100 -0.063 0.000 1.090 300 T CB -0.317 68.571 68.868 0.033 0.000 0.922 300 T HN 0.383 nan 8.240 nan 0.000 0.521 301 T N 1.570 116.089 114.554 -0.059 0.000 3.065 301 T HA 0.320 4.670 4.350 0.000 0.000 0.252 301 T C 0.138 174.801 174.700 -0.063 0.000 1.099 301 T CA -0.194 61.878 62.100 -0.048 0.000 1.063 301 T CB 0.072 68.912 68.868 -0.046 0.000 0.948 301 T HN 0.138 nan 8.240 nan 0.000 0.506 302 L N 2.219 123.397 121.223 -0.075 0.000 2.395 302 L HA 0.460 4.800 4.340 0.000 0.000 0.269 302 L C 0.011 176.847 176.870 -0.056 0.000 1.133 302 L CA -0.164 54.632 54.840 -0.073 0.000 0.812 302 L CB 0.619 42.628 42.059 -0.084 0.000 1.125 302 L HN -0.047 nan 8.230 nan 0.000 0.452 303 D N 0.544 120.911 120.400 -0.054 0.000 2.358 303 D HA 0.236 4.877 4.640 0.000 0.000 0.253 303 D C 0.650 176.925 176.300 -0.042 0.000 1.288 303 D CA -0.370 53.600 54.000 -0.049 0.000 0.950 303 D CB 1.284 42.045 40.800 -0.064 0.000 1.197 303 D HN 0.221 nan 8.370 nan 0.000 0.550 304 V N 2.105 121.998 119.914 -0.035 0.000 2.667 304 V HA -0.068 4.052 4.120 0.000 0.000 0.252 304 V C 1.762 177.834 176.094 -0.037 0.000 1.065 304 V CA 1.023 63.305 62.300 -0.030 0.000 1.083 304 V CB -0.566 31.243 31.823 -0.024 0.000 0.692 304 V HN 0.311 nan 8.190 nan 0.000 0.468 305 K N 0.726 121.099 120.400 -0.045 0.000 2.365 305 K HA 0.063 4.383 4.320 0.000 0.000 0.199 305 K C 0.427 176.983 176.600 -0.073 0.000 1.045 305 K CA 0.934 57.186 56.287 -0.057 0.000 0.962 305 K CB -0.126 32.339 32.500 -0.059 0.000 0.759 305 K HN 0.531 nan 8.250 nan 0.000 0.469 306 T N 0.280 114.795 114.554 -0.064 0.000 2.770 306 T HA 0.347 4.697 4.350 0.000 0.000 0.283 306 T C 0.696 175.382 174.700 -0.024 0.000 0.988 306 T CA -0.555 61.512 62.100 -0.054 0.000 0.957 306 T CB 1.815 70.653 68.868 -0.049 0.000 0.930 306 T HN 0.079 nan 8.240 nan 0.000 0.443 307 A N 3.544 126.352 122.820 -0.020 0.000 1.872 307 A HA 0.281 4.601 4.320 0.000 0.000 0.214 307 A C 1.310 178.941 177.584 0.078 0.000 1.187 307 A CA 0.802 52.849 52.037 0.017 0.000 0.614 307 A CB -0.155 18.836 19.000 -0.015 0.000 0.826 307 A HN 0.851 nan 8.150 nan 0.000 0.442 308 S N -4.244 111.554 115.700 0.162 0.000 2.671 308 S HA 0.544 5.014 4.470 0.000 0.000 0.277 308 S C 0.996 175.626 174.600 0.051 0.000 1.165 308 S CA 0.021 58.285 58.200 0.107 0.000 0.822 308 S CB 0.934 64.195 63.200 0.102 0.000 1.150 308 S HN 0.715 nan 8.310 nan 0.000 0.479 309 G N 1.551 110.340 108.800 -0.019 0.000 2.432 309 G HA2 -0.215 3.746 3.960 0.000 0.000 0.219 309 G HA3 -0.215 3.746 3.960 0.000 0.000 0.219 309 G C 1.125 175.960 174.900 -0.109 0.000 1.135 309 G CA 0.950 46.011 45.100 -0.065 0.000 0.767 309 G HN 0.896 nan 8.290 nan 0.000 0.550 310 N N 0.424 119.013 118.700 -0.186 0.000 2.520 310 N HA -0.087 4.654 4.740 0.000 0.000 0.185 310 N C 0.915 176.206 175.510 -0.364 0.000 1.068 310 N CA 0.757 53.635 53.050 -0.286 0.000 0.911 310 N CB -0.487 37.788 38.487 -0.352 0.000 0.961 310 N HN 0.385 nan 8.380 nan 0.000 0.446 311 H N -0.044 118.998 119.070 -0.046 0.000 2.549 311 H HA 0.285 4.841 4.556 0.000 0.000 0.279 311 H C -0.025 175.258 175.328 -0.076 0.000 1.018 311 H CA -0.267 55.749 56.048 -0.054 0.000 1.175 311 H CB 0.806 30.537 29.762 -0.051 0.000 1.485 311 H HN 0.002 nan 8.280 nan 0.000 0.543 312 V N 1.890 121.794 119.914 -0.015 0.000 2.465 312 V HA 0.029 4.149 4.120 0.000 0.000 0.279 312 V C 0.740 176.793 176.094 -0.070 0.000 1.045 312 V CA -0.648 61.612 62.300 -0.067 0.000 0.938 312 V CB 2.146 33.912 31.823 -0.094 0.000 0.986 312 V HN 0.278 nan 8.190 nan 0.000 0.467 313 E N 4.655 124.800 120.200 -0.091 0.000 2.217 313 E HA 0.168 4.518 4.350 0.000 0.000 0.279 313 E C -0.859 175.698 176.600 -0.071 0.000 1.068 313 E CA -0.601 55.759 56.400 -0.068 0.000 0.882 313 E CB 0.554 30.209 29.700 -0.075 0.000 1.039 313 E HN 0.437 nan 8.360 nan 0.000 0.418 314 I N 4.821 125.383 120.570 -0.014 0.000 2.312 314 I HA 0.080 4.250 4.170 0.000 0.000 0.291 314 I C 0.582 176.749 176.117 0.083 0.000 1.031 314 I CA -0.190 61.134 61.300 0.040 0.000 1.293 314 I CB 0.927 38.965 38.000 0.063 0.000 1.403 314 I HN 0.684 nan 8.210 nan 0.000 0.484 315 E N 6.292 126.595 120.200 0.171 0.000 2.376 315 E HA 0.064 4.414 4.350 0.000 0.000 0.266 315 E C -0.590 176.049 176.600 0.065 0.000 1.009 315 E CA -0.000 56.490 56.400 0.149 0.000 0.902 315 E CB 0.748 30.599 29.700 0.253 0.000 0.972 315 E HN 0.512 nan 8.360 nan 0.000 0.439 316 E N 3.779 123.982 120.200 0.005 0.000 2.195 316 E HA 0.384 4.735 4.350 0.000 0.000 0.271 316 E C -0.493 176.079 176.600 -0.048 0.000 0.923 316 E CA -0.648 55.716 56.400 -0.060 0.000 0.790 316 E CB 1.873 31.550 29.700 -0.039 0.000 1.155 316 E HN 0.384 nan 8.360 nan 0.000 0.402 317 R N 1.140 121.592 120.500 -0.079 0.000 2.902 317 R HA 0.186 4.526 4.340 0.000 0.000 0.258 317 R C -0.476 175.807 176.300 -0.029 0.000 1.071 317 R CA -0.955 55.112 56.100 -0.054 0.000 1.024 317 R CB 1.160 31.413 30.300 -0.080 0.000 1.184 317 R HN 0.619 nan 8.270 nan 0.000 0.492 318 E N 2.579 122.774 120.200 -0.007 0.000 2.608 318 E HA -0.051 4.300 4.350 0.000 0.000 0.259 318 E C -1.736 174.869 176.600 0.008 0.000 0.951 318 E CA -1.028 55.378 56.400 0.009 0.000 0.945 318 E CB 0.362 30.074 29.700 0.020 0.000 0.916 318 E HN 0.293 nan 8.360 nan 0.000 0.477 319 P HA -0.177 nan 4.420 nan 0.000 0.230 319 P C 1.236 178.546 177.300 0.016 0.000 1.158 319 P CA 1.254 64.364 63.100 0.017 0.000 0.769 319 P CB -0.086 31.631 31.700 0.028 0.000 0.807 320 T N -2.818 111.747 114.554 0.017 0.000 3.007 320 T HA -0.077 4.273 4.350 0.000 0.000 0.270 320 T C 1.654 176.362 174.700 0.013 0.000 1.107 320 T CA 0.758 62.867 62.100 0.015 0.000 1.118 320 T CB -0.759 68.119 68.868 0.016 0.000 0.889 320 T HN 0.216 nan 8.240 nan 0.000 0.506 321 E N 0.694 120.907 120.200 0.022 0.000 2.153 321 E HA -0.023 4.327 4.350 0.000 0.000 0.194 321 E C 1.845 178.451 176.600 0.010 0.000 0.988 321 E CA 1.144 57.562 56.400 0.031 0.000 0.811 321 E CB -0.211 29.526 29.700 0.062 0.000 0.746 321 E HN 0.621 nan 8.360 nan 0.000 0.466 322 I N 0.070 120.644 120.570 0.006 0.000 2.810 322 I HA -0.121 4.049 4.170 0.000 0.000 0.262 322 I C 2.560 178.678 176.117 0.003 0.000 1.131 322 I CA 1.053 62.355 61.300 0.003 0.000 1.453 322 I CB 0.082 38.087 38.000 0.008 0.000 1.161 322 I HN 0.098 nan 8.210 nan 0.000 0.444 323 T N -2.249 112.309 114.554 0.007 0.000 3.043 323 T HA 0.034 4.384 4.350 0.000 0.000 0.263 323 T C 0.908 175.608 174.700 0.000 0.000 1.094 323 T CA 0.535 62.640 62.100 0.007 0.000 1.127 323 T CB -0.583 68.293 68.868 0.013 0.000 0.905 323 T HN 0.325 nan 8.240 nan 0.000 0.490 324 T N -0.000 114.551 114.554 -0.005 0.000 2.887 324 T HA 0.412 4.762 4.350 0.000 0.000 0.288 324 T C -0.629 174.056 174.700 -0.024 0.000 1.021 324 T CA -1.026 61.067 62.100 -0.011 0.000 1.000 324 T CB 1.505 70.368 68.868 -0.008 0.000 1.034 324 T HN 0.181 nan 8.240 nan 0.000 0.467 325 N N 1.449 120.131 118.700 -0.029 0.000 2.475 325 N HA 0.034 4.774 4.740 0.000 0.000 0.267 325 N C 0.559 176.035 175.510 -0.056 0.000 1.169 325 N CA -0.352 52.671 53.050 -0.044 0.000 0.947 325 N CB 0.769 39.233 38.487 -0.039 0.000 1.061 325 N HN 0.585 nan 8.380 nan 0.000 0.466 326 L N 5.163 126.336 121.223 -0.085 0.000 2.622 326 L HA -0.010 4.330 4.340 0.000 0.000 0.233 326 L C 0.814 177.621 176.870 -0.105 0.000 1.156 326 L CA 0.794 55.568 54.840 -0.109 0.000 0.866 326 L CB 0.245 42.191 42.059 -0.187 0.000 0.980 326 L HN 0.473 nan 8.230 nan 0.000 0.448 327 V N -2.766 117.098 119.914 -0.084 0.000 3.449 327 V HA -0.017 4.103 4.120 0.000 0.000 0.208 327 V C 2.083 178.146 176.094 -0.052 0.000 1.269 327 V CA 1.037 63.292 62.300 -0.075 0.000 1.301 327 V CB 0.132 31.906 31.823 -0.080 0.000 1.306 327 V HN 0.428 nan 8.190 nan 0.000 0.531 328 T N -2.745 111.783 114.554 -0.044 0.000 3.085 328 T HA -0.039 4.311 4.350 0.000 0.000 0.263 328 T C 0.980 175.664 174.700 -0.026 0.000 1.127 328 T CA 0.618 62.699 62.100 -0.032 0.000 1.103 328 T CB -0.143 68.709 68.868 -0.027 0.000 0.921 328 T HN 0.319 nan 8.240 nan 0.000 0.510 329 K N 0.523 120.906 120.400 -0.029 0.000 3.209 329 K HA -0.158 4.162 4.320 0.000 0.000 0.289 329 K C -0.393 176.198 176.600 -0.015 0.000 1.191 329 K CA 0.670 56.944 56.287 -0.021 0.000 0.851 329 K CB -2.210 30.280 32.500 -0.017 0.000 1.242 329 K HN 0.689 nan 8.250 nan 0.000 0.480 330 Q N 0.578 120.368 119.800 -0.016 0.000 2.243 330 Q HA 0.256 4.596 4.340 0.000 0.000 0.252 330 Q C 0.293 176.287 176.000 -0.010 0.000 0.909 330 Q CA -0.494 55.302 55.803 -0.011 0.000 0.922 330 Q CB 1.416 30.147 28.738 -0.012 0.000 1.215 330 Q HN 0.085 nan 8.270 nan 0.000 0.427 331 R N 2.488 122.985 120.500 -0.005 0.000 2.351 331 R HA 0.037 4.377 4.340 0.000 0.000 0.321 331 R C 0.581 176.879 176.300 -0.002 0.000 1.182 331 R CA -0.080 56.018 56.100 -0.002 0.000 1.011 331 R CB 0.088 30.389 30.300 0.002 0.000 1.048 331 R HN 0.615 nan 8.270 nan 0.000 0.490 332 V N 1.980 121.892 119.914 -0.004 0.000 3.573 332 V HA 0.121 4.241 4.120 0.000 0.000 0.270 332 V C 0.413 176.507 176.094 0.001 0.000 1.221 332 V CA 0.065 62.363 62.300 -0.004 0.000 1.163 332 V CB 0.067 31.885 31.823 -0.009 0.000 0.847 332 V HN 0.219 nan 8.190 nan 0.000 0.468 333 V N 0.771 120.688 119.914 0.004 0.000 2.604 333 V HA 0.832 4.952 4.120 0.000 0.000 0.305 333 V C 0.605 176.706 176.094 0.011 0.000 1.043 333 V CA -0.470 61.836 62.300 0.009 0.000 0.888 333 V CB 1.404 33.235 31.823 0.013 0.000 0.995 333 V HN 0.455 nan 8.190 nan 0.000 0.429 334 A N 2.664 125.492 122.820 0.013 0.000 2.466 334 A HA 0.460 4.781 4.320 0.000 0.000 0.238 334 A C -0.264 177.331 177.584 0.018 0.000 1.074 334 A CA 0.235 52.280 52.037 0.015 0.000 0.774 334 A CB 0.175 19.185 19.000 0.016 0.000 1.015 334 A HN 0.871 nan 8.150 nan 0.000 0.498 335 D N -0.926 119.485 120.400 0.017 0.000 2.481 335 D HA 0.678 5.318 4.640 0.000 0.000 0.244 335 D C -0.102 176.210 176.300 0.020 0.000 1.057 335 D CA 0.649 54.660 54.000 0.018 0.000 0.848 335 D CB 1.808 42.616 40.800 0.012 0.000 1.388 335 D HN 0.832 nan 8.370 nan 0.000 0.475 336 G N 1.749 110.562 108.800 0.021 0.000 2.677 336 G HA2 0.399 4.359 3.960 0.000 0.000 0.291 336 G HA3 0.399 4.359 3.960 0.000 0.000 0.291 336 G C -2.126 172.769 174.900 -0.008 0.000 1.435 336 G CA -0.969 44.146 45.100 0.024 0.000 0.826 336 G HN 0.331 nan 8.290 nan 0.000 0.491 337 P HA -0.036 nan 4.420 nan 0.000 0.223 337 P C 0.403 177.505 177.300 -0.330 0.000 1.151 337 P CA 1.136 64.107 63.100 -0.214 0.000 0.787 337 P CB 0.158 31.668 31.700 -0.317 0.000 0.788 338 H N -1.114 117.962 119.070 0.011 0.000 2.488 338 H HA 0.362 4.918 4.556 0.000 0.000 0.294 338 H C 0.067 175.402 175.328 0.012 0.000 1.088 338 H CA -0.520 55.534 56.048 0.010 0.000 1.086 338 H CB -0.119 29.646 29.762 0.006 0.000 1.569 338 H HN 0.040 nan 8.280 nan 0.000 0.548 339 L N 1.617 122.884 121.223 0.074 0.000 2.322 339 L HA 0.564 4.905 4.340 0.000 0.000 0.281 339 L C -0.142 176.755 176.870 0.045 0.000 1.014 339 L CA -0.508 54.368 54.840 0.060 0.000 0.815 339 L CB 1.390 43.479 42.059 0.050 0.000 1.247 339 L HN 0.129 nan 8.230 nan 0.000 0.421 340 S N 5.137 120.869 115.700 0.055 0.000 2.599 340 S HA 0.784 5.254 4.470 0.000 0.000 0.294 340 S C -0.923 173.728 174.600 0.085 0.000 1.094 340 S CA -0.890 57.347 58.200 0.063 0.000 0.931 340 S CB 1.728 64.966 63.200 0.063 0.000 1.093 340 S HN 0.457 nan 8.310 nan 0.000 0.488 341 I N 1.774 122.405 120.570 0.101 0.000 2.389 341 I HA 0.342 4.512 4.170 0.000 0.000 0.288 341 I C -1.274 174.962 176.117 0.198 0.000 0.999 341 I CA -0.541 60.832 61.300 0.122 0.000 1.129 341 I CB 1.262 39.307 38.000 0.074 0.000 1.288 341 I HN 0.948 nan 8.210 nan 0.000 0.444 342 W N 7.649 128.956 121.300 0.011 0.000 2.308 342 W HA 0.355 5.015 4.660 0.000 0.000 0.311 342 W C 0.113 176.637 176.519 0.009 0.000 1.088 342 W CA -0.454 56.898 57.345 0.012 0.000 1.309 342 W CB 0.613 30.081 29.460 0.013 0.000 1.229 342 W HN 0.454 nan 8.180 nan 0.000 0.427 343 N N 7.600 126.141 118.700 -0.265 0.000 2.886 343 N HA 0.321 5.062 4.740 0.000 0.000 0.285 343 N C -2.829 172.411 175.510 -0.451 0.000 1.706 343 N CA -1.940 50.922 53.050 -0.315 0.000 0.904 343 N CB 0.810 39.217 38.487 -0.133 0.000 1.224 343 N HN 0.042 nan 8.380 nan 0.000 0.488 344 P HA 0.074 nan 4.420 nan 0.000 0.280 344 P C 0.738 177.785 177.300 -0.421 0.000 1.244 344 P CA -0.290 62.472 63.100 -0.563 0.000 0.784 344 P CB 1.552 32.783 31.700 -0.782 0.000 0.913 345 V N -0.440 119.255 119.914 -0.365 0.000 3.621 345 V HA 0.404 4.524 4.120 0.000 0.000 0.285 345 V C -0.076 175.475 176.094 -0.905 0.000 1.346 345 V CA 0.198 62.148 62.300 -0.583 0.000 1.104 345 V CB -1.365 30.068 31.823 -0.650 0.000 0.913 345 V HN 0.199 nan 8.190 nan 0.000 0.432 346 F N 1.123 120.989 119.950 -0.140 0.000 2.613 346 F HA 0.772 5.299 4.527 0.000 0.000 0.314 346 F C -0.498 175.250 175.800 -0.087 0.000 1.075 346 F CA -0.931 57.011 58.000 -0.097 0.000 0.945 346 F CB 1.920 40.870 39.000 -0.084 0.000 1.310 346 F HN 0.191 nan 8.300 nan 0.000 0.467 347 D N -0.189 120.302 120.400 0.152 0.000 2.592 347 D HA 0.609 5.250 4.640 0.000 0.000 0.263 347 D C -1.423 174.899 176.300 0.037 0.000 1.132 347 D CA -0.468 53.581 54.000 0.082 0.000 0.996 347 D CB 1.479 42.347 40.800 0.113 0.000 1.442 347 D HN 0.232 nan 8.370 nan 0.000 0.486 348 I N 0.122 120.644 120.570 -0.079 0.000 2.354 348 I HA 0.319 4.489 4.170 0.000 0.000 0.292 348 I C -0.106 175.890 176.117 -0.201 0.000 0.989 348 I CA -0.125 61.096 61.300 -0.132 0.000 1.188 348 I CB 1.903 39.805 38.000 -0.162 0.000 1.342 348 I HN 0.296 nan 8.210 nan 0.000 0.457 349 T N 8.245 122.771 114.554 -0.046 0.000 2.738 349 T HA 0.361 4.711 4.350 0.000 0.000 0.298 349 T C -2.444 172.252 174.700 -0.006 0.000 0.962 349 T CA -1.255 60.872 62.100 0.045 0.000 0.972 349 T CB 0.668 69.595 68.868 0.099 0.000 0.928 349 T HN 0.218 nan 8.240 nan 0.000 0.474 350 P HA 0.101 nan 4.420 nan 0.000 0.271 350 P C 0.992 178.301 177.300 0.014 0.000 1.218 350 P CA -0.303 62.795 63.100 -0.004 0.000 0.780 350 P CB 0.538 32.241 31.700 0.006 0.000 0.901 351 S N 1.216 116.943 115.700 0.044 0.000 2.420 351 S HA -0.251 4.219 4.470 0.000 0.000 0.237 351 S C 1.306 175.802 174.600 -0.174 0.000 1.023 351 S CA 1.468 59.721 58.200 0.088 0.000 0.991 351 S CB -1.055 62.322 63.200 0.295 0.000 0.792 351 S HN 0.422 nan 8.310 nan 0.000 0.488 352 E N 1.808 121.825 120.200 -0.304 0.000 2.160 352 E HA 0.001 4.351 4.350 0.000 0.000 0.195 352 E C 1.745 178.162 176.600 -0.304 0.000 0.991 352 E CA 1.164 57.232 56.400 -0.553 0.000 0.810 352 E CB -0.483 29.086 29.700 -0.218 0.000 0.742 352 E HN 0.576 nan 8.360 nan 0.000 0.466 353 L N 0.379 121.530 121.223 -0.120 0.000 2.592 353 L HA 0.186 4.526 4.340 0.000 0.000 0.227 353 L C 0.433 177.277 176.870 -0.043 0.000 1.127 353 L CA -0.123 54.689 54.840 -0.046 0.000 0.884 353 L CB 0.063 42.149 42.059 0.045 0.000 1.065 353 L HN 0.067 nan 8.230 nan 0.000 0.457 354 I N 0.720 121.264 120.570 -0.043 0.000 2.213 354 I HA -0.007 4.163 4.170 0.000 0.000 0.295 354 I C 1.556 177.656 176.117 -0.028 0.000 1.172 354 I CA -0.053 61.237 61.300 -0.016 0.000 1.443 354 I CB 0.359 38.370 38.000 0.018 0.000 1.491 354 I HN 0.142 nan 8.210 nan 0.000 0.652 355 T N -0.342 114.149 114.554 -0.105 0.000 3.014 355 T HA 0.016 4.366 4.350 0.000 0.000 0.263 355 T C 1.822 176.411 174.700 -0.186 0.000 1.078 355 T CA 0.770 62.797 62.100 -0.123 0.000 1.135 355 T CB 0.067 68.875 68.868 -0.100 0.000 0.895 355 T HN 0.547 nan 8.240 nan 0.000 0.480 356 G N 1.366 109.922 108.800 -0.407 0.000 2.425 356 G HA2 0.489 4.449 3.960 0.000 0.000 0.213 356 G HA3 0.489 4.449 3.960 0.000 0.000 0.213 356 G C 0.701 175.285 174.900 -0.526 0.000 1.201 356 G CA 0.323 44.901 45.100 -0.869 0.000 0.799 356 G HN 1.074 nan 8.290 nan 0.000 0.534 357 G N -1.435 107.157 108.800 -0.346 0.000 2.352 357 G HA2 0.306 4.266 3.960 0.000 0.000 0.302 357 G HA3 0.306 4.266 3.960 0.000 0.000 0.302 357 G C -1.553 173.352 174.900 0.008 0.000 1.370 357 G CA -0.883 44.229 45.100 0.020 0.000 0.918 357 G HN 0.335 nan 8.290 nan 0.000 0.610 358 I N 0.923 121.469 120.570 -0.039 0.000 2.312 358 I HA 0.375 4.545 4.170 0.000 0.000 0.290 358 I C 0.010 176.090 176.117 -0.060 0.000 1.008 358 I CA -0.580 60.636 61.300 -0.141 0.000 1.226 358 I CB 1.275 39.060 38.000 -0.360 0.000 1.371 358 I HN 0.252 nan 8.210 nan 0.000 0.468 359 I N 6.667 127.222 120.570 -0.026 0.000 2.297 359 I HA 0.233 4.404 4.170 0.000 0.000 0.291 359 I C 0.777 176.868 176.117 -0.043 0.000 1.033 359 I CA -0.103 61.181 61.300 -0.027 0.000 1.253 359 I CB 0.799 38.804 38.000 0.008 0.000 1.396 359 I HN 0.612 nan 8.210 nan 0.000 0.476 360 T N 1.107 115.615 114.554 -0.077 0.000 2.804 360 T HA 0.267 4.617 4.350 0.000 0.000 0.272 360 T C 1.018 175.693 174.700 -0.042 0.000 0.986 360 T CA -0.602 61.448 62.100 -0.084 0.000 0.999 360 T CB 1.432 70.219 68.868 -0.135 0.000 1.307 360 T HN 0.605 nan 8.240 nan 0.000 0.586 361 E N 0.316 120.493 120.200 -0.039 0.000 2.358 361 E HA -0.060 4.290 4.350 0.000 0.000 0.195 361 E C 1.285 177.915 176.600 0.048 0.000 1.010 361 E CA 0.560 57.017 56.400 0.095 0.000 0.856 361 E CB -0.140 29.646 29.700 0.142 0.000 0.795 361 E HN 0.535 nan 8.360 nan 0.000 0.504 362 K N 0.974 121.309 120.400 -0.108 0.000 2.155 362 K HA 0.120 4.440 4.320 0.000 0.000 0.203 362 K C 1.280 177.642 176.600 -0.396 0.000 1.052 362 K CA 1.066 57.266 56.287 -0.146 0.000 0.948 362 K CB 0.260 32.688 32.500 -0.120 0.000 0.728 362 K HN 0.328 nan 8.250 nan 0.000 0.448 363 G N -0.349 108.059 108.800 -0.654 0.000 2.356 363 G HA2 0.052 4.012 3.960 0.000 0.000 0.266 363 G HA3 0.052 4.012 3.960 0.000 0.000 0.266 363 G C -1.697 172.966 174.900 -0.395 0.000 1.312 363 G CA -0.742 43.780 45.100 -0.964 0.000 0.922 363 G HN -0.138 nan 8.290 nan 0.000 0.480 364 V N 1.109 120.896 119.914 -0.211 0.000 2.347 364 V HA 0.589 4.709 4.120 0.000 0.000 0.280 364 V C 0.026 176.078 176.094 -0.069 0.000 1.021 364 V CA -0.320 61.901 62.300 -0.131 0.000 0.847 364 V CB 1.222 32.906 31.823 -0.232 0.000 0.990 364 V HN 0.729 nan 8.190 nan 0.000 0.444 365 Q N 4.071 123.861 119.800 -0.017 0.000 2.390 365 Q HA 0.625 4.965 4.340 0.000 0.000 0.249 365 Q C 0.008 176.117 176.000 0.181 0.000 0.996 365 Q CA -0.041 55.810 55.803 0.079 0.000 0.899 365 Q CB 1.235 30.042 28.738 0.115 0.000 1.216 365 Q HN 0.922 nan 8.270 nan 0.000 0.465 366 A N 6.080 128.972 122.820 0.119 0.000 2.371 366 A HA 0.586 4.907 4.320 0.000 0.000 0.257 366 A C -2.153 175.434 177.584 0.006 0.000 1.089 366 A CA -1.155 50.944 52.037 0.104 0.000 0.794 366 A CB -0.196 18.860 19.000 0.093 0.000 1.029 366 A HN 0.736 nan 8.150 nan 0.000 0.488 367 P HA 0.336 nan 4.420 nan 0.000 0.272 367 P C -0.059 177.119 177.300 -0.202 0.000 1.230 367 P CA 0.029 62.838 63.100 -0.485 0.000 0.788 367 P CB 0.742 32.256 31.700 -0.311 0.000 0.949 368 A N 1.509 124.208 122.820 -0.201 0.000 2.327 368 A HA 0.441 4.761 4.320 0.000 0.000 0.255 368 A C 1.731 179.291 177.584 -0.039 0.000 1.099 368 A CA 0.278 52.239 52.037 -0.126 0.000 0.801 368 A CB -0.524 18.354 19.000 -0.204 0.000 1.062 368 A HN 0.557 nan 8.150 nan 0.000 0.496 369 A N -0.112 122.668 122.820 -0.066 0.000 1.972 369 A HA 0.226 4.547 4.320 0.000 0.000 0.219 369 A C 1.562 179.125 177.584 -0.036 0.000 1.169 369 A CA 2.292 54.315 52.037 -0.024 0.000 0.635 369 A CB -0.422 18.556 19.000 -0.038 0.000 0.810 369 A HN 1.122 nan 8.150 nan 0.000 0.446 370 S N -3.617 111.933 115.700 -0.249 0.000 3.144 370 S HA 0.621 5.091 4.470 0.000 0.000 0.325 370 S C 0.421 174.370 174.600 -1.085 0.000 1.161 370 S CA -0.035 57.899 58.200 -0.443 0.000 0.920 370 S CB 0.235 63.307 63.200 -0.214 0.000 1.340 370 S HN 1.362 nan 8.310 nan 0.000 0.681 371 A N 1.694 124.059 122.820 -0.757 0.000 2.665 371 A HA 0.266 4.586 4.320 0.000 0.000 0.267 371 A C -2.064 175.215 177.584 -0.508 0.000 1.243 371 A CA 0.403 52.075 52.037 -0.608 0.000 1.029 371 A CB -1.723 17.132 19.000 -0.242 0.000 1.110 371 A HN 0.676 nan 8.150 nan 0.000 0.538 372 P HA -0.189 nan 4.420 nan 0.000 0.061 372 P C -0.216 176.972 177.300 -0.187 0.000 0.594 372 P CA 1.363 64.386 63.100 -0.128 0.000 1.066 372 P CB -0.807 30.849 31.700 -0.073 0.000 1.777 373 Y N -0.511 119.722 120.300 -0.111 0.000 2.333 373 Y HA -0.112 4.438 4.550 0.000 0.000 0.290 373 Y C 1.154 176.694 175.900 -0.599 0.000 1.144 373 Y CA 1.284 59.181 58.100 -0.339 0.000 1.228 373 Y CB -0.187 38.064 38.460 -0.347 0.000 0.985 373 Y HN 0.279 nan 8.280 nan 0.000 0.542 374 Y N -1.205 119.167 120.300 0.119 0.000 2.492 374 Y HA 0.329 4.879 4.550 0.000 0.000 0.346 374 Y C -0.890 175.023 175.900 0.020 0.000 0.997 374 Y CA -1.838 56.294 58.100 0.054 0.000 1.025 374 Y CB 1.508 39.995 38.460 0.045 0.000 1.263 374 Y HN -0.299 nan 8.280 nan 0.000 0.454 375 D N 2.483 122.980 120.400 0.161 0.000 2.462 375 D HA 0.253 4.893 4.640 0.000 0.000 0.249 375 D C 0.170 176.511 176.300 0.067 0.000 1.117 375 D CA -0.148 53.900 54.000 0.080 0.000 0.900 375 D CB 0.917 41.739 40.800 0.037 0.000 1.039 375 D HN 0.481 nan 8.370 nan 0.000 0.516 376 I N 2.766 123.368 120.570 0.052 0.000 2.394 376 I HA -0.109 4.061 4.170 0.000 0.000 0.251 376 I C 2.384 178.498 176.117 -0.005 0.000 1.136 376 I CA 0.938 62.246 61.300 0.013 0.000 1.425 376 I CB -0.185 37.811 38.000 -0.008 0.000 1.079 376 I HN 0.512 nan 8.210 nan 0.000 0.425 377 A N -0.726 122.093 122.820 -0.001 0.000 1.940 377 A HA -0.220 4.101 4.320 0.000 0.000 0.219 377 A C 2.508 180.087 177.584 -0.008 0.000 1.176 377 A CA 2.272 54.304 52.037 -0.008 0.000 0.631 377 A CB -0.875 18.121 19.000 -0.006 0.000 0.814 377 A HN 0.406 nan 8.150 nan 0.000 0.446 378 S N -0.348 115.352 115.700 -0.000 0.000 2.383 378 S HA -0.058 4.413 4.470 0.000 0.000 0.227 378 S C 1.749 176.344 174.600 -0.009 0.000 1.026 378 S CA 1.318 59.517 58.200 -0.001 0.000 0.981 378 S CB -0.457 62.747 63.200 0.007 0.000 0.818 378 S HN 0.576 nan 8.310 nan 0.000 0.472 379 I N 1.227 121.790 120.570 -0.011 0.000 2.286 379 I HA -0.154 4.016 4.170 0.000 0.000 0.248 379 I C 1.888 177.975 176.117 -0.050 0.000 1.115 379 I CA 1.175 62.456 61.300 -0.032 0.000 1.392 379 I CB -0.422 37.554 38.000 -0.039 0.000 1.065 379 I HN 0.236 nan 8.210 nan 0.000 0.418 380 I N 0.918 121.460 120.570 -0.047 0.000 2.394 380 I HA -0.198 3.972 4.170 0.000 0.000 0.251 380 I C 2.662 178.759 176.117 -0.033 0.000 1.136 380 I CA 1.072 62.341 61.300 -0.052 0.000 1.425 380 I CB -0.378 37.595 38.000 -0.045 0.000 1.079 380 I HN 0.154 nan 8.210 nan 0.000 0.425 381 A N -0.132 122.675 122.820 -0.021 0.000 2.119 381 A HA -0.056 4.264 4.320 0.000 0.000 0.217 381 A C 1.249 178.828 177.584 -0.009 0.000 1.153 381 A CA 0.358 52.388 52.037 -0.011 0.000 0.692 381 A CB -0.400 18.595 19.000 -0.007 0.000 0.799 381 A HN 0.396 nan 8.150 nan 0.000 0.458 382 Q N -0.222 119.569 119.800 -0.015 0.000 2.395 382 Q HA 0.417 4.757 4.340 0.000 0.000 0.271 382 Q C 0.529 176.527 176.000 -0.004 0.000 1.026 382 Q CA -0.100 55.695 55.803 -0.012 0.000 0.900 382 Q CB 0.630 29.354 28.738 -0.024 0.000 1.266 382 Q HN 0.514 nan 8.270 nan 0.000 0.430 383 A N 0.000 122.824 122.820 0.007 0.000 2.254 383 A HA 0.000 4.320 4.320 0.000 0.000 0.244 383 A CA 0.000 52.049 52.037 0.020 0.000 0.836 383 A CB 0.000 19.014 19.000 0.023 0.000 0.831 383 A HN 0.000 nan 8.150 nan 0.000 0.486