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 1ib0_1_A DATA FIRST_RESID 29 DATA SEQUENCE HHHMITLENP DIKYPLRLID KEILSHDTRR FRFALPSPQH ILGLPIGQHI DATA SEQUENCE YLSTRIDGNL VIRPYTPVSS DDDKGFVDLV VKVYFKETHP KFPAGGKMSQ DATA SEQUENCE YLENMNIGDT IEFRGPNGLL VYQGKGKFAI RADKKSNPVV RTVKSVGMIA DATA SEQUENCE GGTGITPMLQ VIRAVLKDPN DHTVCYLLFA NQSEKDILLR PELEELRNEH DATA SEQUENCE SSRFKLWYTV DKAPDAWDYS QGFVNEEMIR DHLPPPGEET LILMCGPPPM DATA SEQUENCE IQFACLPNLE RVGHPKERCF TF 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 29 H HA 0.000 nan 4.556 nan 0.000 0.296 29 H C 0.000 175.227 175.328 -0.168 0.000 0.993 29 H CA 0.000 55.938 56.048 -0.183 0.000 1.023 29 H CB 0.000 29.712 29.762 -0.083 0.000 1.292 30 H N 1.007 120.058 119.070 -0.031 0.000 2.343 30 H HA 0.006 4.560 4.556 -0.003 0.000 0.303 30 H C 0.124 175.180 175.328 -0.452 0.000 1.068 30 H CA 0.716 56.588 56.048 -0.294 0.000 1.359 30 H CB 0.486 29.969 29.762 -0.466 0.000 1.402 30 H HN 0.472 nan 8.280 nan 0.000 0.515 31 H N -0.434 118.687 119.070 0.086 0.000 2.595 31 H HA 0.186 4.739 4.556 -0.004 0.000 0.346 31 H C -0.377 174.899 175.328 -0.087 0.000 1.181 31 H CA -0.907 55.132 56.048 -0.015 0.000 1.242 31 H CB 1.402 31.142 29.762 -0.037 0.000 1.652 31 H HN 0.050 nan 8.280 nan 0.000 0.548 32 M N 3.417 123.014 119.600 -0.006 0.000 2.685 32 M HA 0.132 4.610 4.480 -0.004 0.000 0.316 32 M C -1.238 174.941 176.300 -0.201 0.000 1.523 32 M CA -0.333 54.857 55.300 -0.183 0.000 1.472 32 M CB -0.789 31.610 32.600 -0.335 0.000 1.525 32 M HN 0.470 nan 8.290 nan 0.000 0.471 33 I N 1.214 121.697 120.570 -0.145 0.000 2.822 33 I HA 0.540 4.708 4.170 -0.004 0.000 0.312 33 I C 0.697 176.778 176.117 -0.061 0.000 1.011 33 I CA -0.467 60.754 61.300 -0.131 0.000 1.105 33 I CB 0.533 38.394 38.000 -0.233 0.000 1.291 33 I HN 0.405 nan 8.210 nan 0.000 0.474 34 T N 1.881 116.362 114.554 -0.122 0.000 2.852 34 T HA 0.256 4.604 4.350 -0.004 0.000 0.256 34 T C 1.017 175.344 174.700 -0.620 0.000 1.038 34 T CA 1.066 62.992 62.100 -0.290 0.000 1.141 34 T CB -0.299 68.370 68.868 -0.331 0.000 0.869 34 T HN 0.413 nan 8.240 nan 0.000 0.439 35 L N 2.656 123.627 121.223 -0.421 0.000 2.399 35 L HA 0.271 4.609 4.340 -0.004 0.000 0.257 35 L C 1.209 178.030 176.870 -0.081 0.000 1.236 35 L CA -0.120 54.545 54.840 -0.291 0.000 1.144 35 L CB -0.039 41.969 42.059 -0.085 0.000 1.379 35 L HN 0.253 nan 8.230 nan 0.000 0.414 36 E N 0.581 120.806 120.200 0.041 0.000 2.158 36 E HA -0.039 4.309 4.350 -0.004 0.000 0.191 36 E C 0.615 177.439 176.600 0.373 0.000 0.982 36 E CA 0.563 57.120 56.400 0.260 0.000 0.823 36 E CB 0.251 30.108 29.700 0.262 0.000 0.766 36 E HN 0.420 nan 8.360 nan 0.000 0.468 37 N N -0.304 118.598 118.700 0.337 0.000 2.371 37 N HA 0.090 4.827 4.740 -0.004 0.000 0.291 37 N C -2.312 173.328 175.510 0.217 0.000 1.053 37 N CA -2.004 51.181 53.050 0.224 0.000 0.870 37 N CB 1.820 40.401 38.487 0.157 0.000 1.503 37 N HN -0.265 nan 8.380 nan 0.000 0.485 38 P HA 0.021 nan 4.420 nan 0.000 0.226 38 P C -0.154 177.199 177.300 0.089 0.000 1.153 38 P CA 0.877 64.058 63.100 0.135 0.000 0.777 38 P CB 0.546 32.306 31.700 0.101 0.000 0.794 39 D N -0.641 119.791 120.400 0.054 0.000 2.340 39 D HA 0.080 4.718 4.640 -0.004 0.000 0.220 39 D C 0.804 177.085 176.300 -0.032 0.000 1.039 39 D CA 0.306 54.311 54.000 0.008 0.000 0.866 39 D CB 0.328 41.127 40.800 -0.002 0.000 0.913 39 D HN 0.181 nan 8.370 nan 0.000 0.523 40 I N 0.631 121.170 120.570 -0.051 0.000 2.577 40 I HA 0.242 4.409 4.170 -0.004 0.000 0.305 40 I C 0.437 176.374 176.117 -0.299 0.000 0.986 40 I CA -0.894 60.271 61.300 -0.225 0.000 1.189 40 I CB 1.464 39.227 38.000 -0.394 0.000 1.355 40 I HN -0.412 nan 8.210 nan 0.000 0.476 41 K N 4.291 124.481 120.400 -0.350 0.000 2.235 41 K HA 0.441 4.758 4.320 -0.004 0.000 0.266 41 K C -1.391 175.000 176.600 -0.348 0.000 0.980 41 K CA -0.260 55.895 56.287 -0.220 0.000 0.849 41 K CB 0.818 33.258 32.500 -0.100 0.000 1.098 41 K HN 0.235 nan 8.250 nan 0.000 0.445 42 Y N 4.197 124.545 120.300 0.080 0.000 2.356 42 Y HA 0.291 4.839 4.550 -0.003 0.000 0.334 42 Y C -1.963 173.987 175.900 0.082 0.000 0.958 42 Y CA -2.575 55.561 58.100 0.061 0.000 1.196 42 Y CB 1.466 39.949 38.460 0.038 0.000 1.137 42 Y HN 0.446 nan 8.280 nan 0.000 0.485 43 P HA 0.174 nan 4.420 nan 0.000 0.280 43 P C -0.758 176.614 177.300 0.120 0.000 1.300 43 P CA 0.182 63.366 63.100 0.139 0.000 0.785 43 P CB 0.862 32.616 31.700 0.090 0.000 0.874 44 L N 3.509 124.805 121.223 0.120 0.000 2.334 44 L HA 0.525 4.863 4.340 -0.004 0.000 0.275 44 L C 1.123 178.124 176.870 0.219 0.000 1.036 44 L CA -1.043 53.835 54.840 0.064 0.000 0.807 44 L CB 1.695 43.639 42.059 -0.191 0.000 1.231 44 L HN 0.298 nan 8.230 nan 0.000 0.438 45 R N 1.905 122.532 120.500 0.211 0.000 2.357 45 R HA 0.365 4.703 4.340 -0.004 0.000 0.296 45 R C -0.837 175.649 176.300 0.309 0.000 1.052 45 R CA -0.805 55.432 56.100 0.228 0.000 0.988 45 R CB 1.123 31.493 30.300 0.117 0.000 1.025 45 R HN 0.442 nan 8.270 nan 0.000 0.469 46 L N 7.179 128.555 121.223 0.254 0.000 2.315 46 L HA 0.198 4.536 4.340 -0.004 0.000 0.283 46 L C 0.533 177.365 176.870 -0.065 0.000 1.089 46 L CA 0.449 55.256 54.840 -0.054 0.000 0.833 46 L CB 0.882 42.893 42.059 -0.080 0.000 1.170 46 L HN 0.814 nan 8.230 nan 0.000 0.442 47 I N -0.088 120.412 120.570 -0.116 0.000 4.181 47 I HA 0.528 4.696 4.170 -0.004 0.000 0.331 47 I C -0.219 175.832 176.117 -0.109 0.000 1.312 47 I CA -0.050 61.204 61.300 -0.076 0.000 1.146 47 I CB 0.424 38.398 38.000 -0.044 0.000 1.074 47 I HN 0.462 nan 8.210 nan 0.000 0.402 48 D N 1.317 121.621 120.400 -0.160 0.000 2.648 48 D HA 0.466 5.104 4.640 -0.004 0.000 0.244 48 D C -1.638 174.553 176.300 -0.181 0.000 1.244 48 D CA -0.463 53.445 54.000 -0.155 0.000 0.772 48 D CB 2.661 43.360 40.800 -0.167 0.000 1.379 48 D HN 0.157 nan 8.370 nan 0.000 0.428 49 K N 1.194 121.485 120.400 -0.181 0.000 2.542 49 K HA 0.454 4.772 4.320 -0.004 0.000 0.259 49 K C -1.715 174.739 176.600 -0.243 0.000 0.932 49 K CA -0.608 55.522 56.287 -0.263 0.000 0.820 49 K CB 1.922 34.295 32.500 -0.211 0.000 1.345 49 K HN 0.377 nan 8.250 nan 0.000 0.432 50 E N 4.076 124.094 120.200 -0.302 0.000 2.272 50 E HA 0.318 4.666 4.350 -0.004 0.000 0.269 50 E C -1.258 175.205 176.600 -0.228 0.000 0.877 50 E CA -0.929 55.342 56.400 -0.216 0.000 0.755 50 E CB 1.271 30.867 29.700 -0.173 0.000 1.192 50 E HN 0.450 nan 8.360 nan 0.000 0.422 51 I N 5.894 126.371 120.570 -0.155 0.000 2.291 51 I HA 0.076 4.243 4.170 -0.004 0.000 0.292 51 I C 0.962 177.025 176.117 -0.090 0.000 1.064 51 I CA 0.211 61.436 61.300 -0.126 0.000 1.269 51 I CB 0.772 38.724 38.000 -0.081 0.000 1.418 51 I HN 0.648 nan 8.210 nan 0.000 0.485 52 L N 3.860 125.028 121.223 -0.092 0.000 2.095 52 L HA 0.085 4.423 4.340 -0.004 0.000 0.204 52 L C 0.967 177.822 176.870 -0.025 0.000 1.080 52 L CA 0.545 55.351 54.840 -0.055 0.000 0.759 52 L CB -0.507 41.519 42.059 -0.054 0.000 0.914 52 L HN 0.755 nan 8.230 nan 0.000 0.439 53 S N -3.703 111.987 115.700 -0.017 0.000 2.672 53 S HA 0.153 4.620 4.470 -0.004 0.000 0.271 53 S C 0.711 175.347 174.600 0.061 0.000 1.171 53 S CA -0.644 57.573 58.200 0.028 0.000 0.817 53 S CB 0.947 64.168 63.200 0.035 0.000 1.150 53 S HN 0.180 nan 8.310 nan 0.000 0.478 54 H N 1.445 120.534 119.070 0.031 0.000 2.292 54 H HA -0.183 4.370 4.556 -0.004 0.000 0.292 54 H C 0.726 176.160 175.328 0.175 0.000 1.100 54 H CA 2.875 58.968 56.048 0.075 0.000 1.238 54 H CB -0.236 29.565 29.762 0.064 0.000 1.355 54 H HN 0.824 nan 8.280 nan 0.000 0.484 55 D N 0.053 120.510 120.400 0.095 0.000 2.462 55 D HA 0.033 4.671 4.640 -0.004 0.000 0.221 55 D C -0.005 176.231 176.300 -0.107 0.000 1.173 55 D CA 0.007 54.013 54.000 0.011 0.000 0.831 55 D CB -0.200 40.649 40.800 0.082 0.000 1.001 55 D HN 0.313 nan 8.370 nan 0.000 0.499 56 T N -2.161 112.352 114.554 -0.069 0.000 2.887 56 T HA 0.792 5.139 4.350 -0.004 0.000 0.288 56 T C -0.065 174.564 174.700 -0.117 0.000 1.021 56 T CA -0.929 61.119 62.100 -0.087 0.000 1.000 56 T CB 2.777 71.615 68.868 -0.049 0.000 1.034 56 T HN -0.071 nan 8.240 nan 0.000 0.467 57 R N 0.813 121.218 120.500 -0.159 0.000 2.831 57 R HA 0.610 4.948 4.340 -0.004 0.000 0.266 57 R C -1.050 175.042 176.300 -0.347 0.000 1.051 57 R CA -1.009 54.889 56.100 -0.338 0.000 0.943 57 R CB 2.144 32.054 30.300 -0.650 0.000 1.228 57 R HN 0.828 nan 8.270 nan 0.000 0.467 58 R N 1.028 121.236 120.500 -0.486 0.000 2.476 58 R HA 0.465 4.803 4.340 -0.004 0.000 0.305 58 R C -1.406 174.582 176.300 -0.519 0.000 0.965 58 R CA -0.346 55.561 56.100 -0.322 0.000 0.867 58 R CB 0.863 31.055 30.300 -0.181 0.000 1.176 58 R HN 0.368 nan 8.270 nan 0.000 0.447 59 F N 3.101 123.009 119.950 -0.071 0.000 2.444 59 F HA 0.500 5.025 4.527 -0.003 0.000 0.342 59 F C 0.337 175.998 175.800 -0.231 0.000 1.121 59 F CA -0.683 57.199 58.000 -0.198 0.000 0.997 59 F CB 1.763 40.684 39.000 -0.133 0.000 1.130 59 F HN 0.314 nan 8.300 nan 0.000 0.454 60 R N 3.900 124.250 120.500 -0.250 0.000 2.439 60 R HA 0.640 4.977 4.340 -0.004 0.000 0.310 60 R C -1.913 174.180 176.300 -0.344 0.000 0.955 60 R CA -0.427 55.581 56.100 -0.153 0.000 0.853 60 R CB 0.856 31.080 30.300 -0.126 0.000 1.171 60 R HN 0.537 nan 8.270 nan 0.000 0.449 61 F N 2.010 122.039 119.950 0.131 0.000 2.507 61 F HA 0.614 5.139 4.527 -0.003 0.000 0.327 61 F C 0.547 176.365 175.800 0.030 0.000 1.068 61 F CA -0.994 57.046 58.000 0.066 0.000 0.965 61 F CB 1.924 40.941 39.000 0.028 0.000 1.192 61 F HN 0.538 nan 8.300 nan 0.000 0.476 62 A N 2.930 125.857 122.820 0.179 0.000 2.354 62 A HA 0.659 4.977 4.320 -0.004 0.000 0.269 62 A C -0.323 177.263 177.584 0.004 0.000 1.109 62 A CA -0.472 51.621 52.037 0.094 0.000 0.800 62 A CB 0.264 19.300 19.000 0.060 0.000 1.045 62 A HN 0.775 nan 8.150 nan 0.000 0.489 63 L N 2.134 123.332 121.223 -0.042 0.000 2.488 63 L HA 0.265 4.602 4.340 -0.004 0.000 0.249 63 L C -1.297 175.445 176.870 -0.213 0.000 1.151 63 L CA -1.806 52.938 54.840 -0.159 0.000 0.806 63 L CB 0.360 42.335 42.059 -0.141 0.000 1.261 63 L HN 0.478 nan 8.230 nan 0.000 0.484 64 P HA -0.123 nan 4.420 nan 0.000 0.217 64 P C -0.127 176.962 177.300 -0.352 0.000 1.148 64 P CA 1.023 63.852 63.100 -0.453 0.000 0.828 64 P CB 0.182 31.459 31.700 -0.705 0.000 0.783 65 S N -4.730 110.768 115.700 -0.338 0.000 2.579 65 S HA 0.467 4.934 4.470 -0.004 0.000 0.272 65 S C -2.605 172.036 174.600 0.068 0.000 1.141 65 S CA -1.523 56.671 58.200 -0.009 0.000 0.843 65 S CB 1.503 64.817 63.200 0.190 0.000 1.122 65 S HN -0.293 nan 8.310 nan 0.000 0.468 66 P HA 0.022 nan 4.420 nan 0.000 0.225 66 P C 0.574 177.921 177.300 0.080 0.000 1.148 66 P CA 1.045 64.190 63.100 0.075 0.000 0.779 66 P CB 0.014 31.752 31.700 0.063 0.000 0.780 67 Q N -2.468 117.394 119.800 0.104 0.000 2.360 67 Q HA 0.065 4.403 4.340 -0.004 0.000 0.202 67 Q C 0.210 176.234 176.000 0.040 0.000 0.915 67 Q CA 0.326 56.164 55.803 0.059 0.000 0.943 67 Q CB -0.585 28.172 28.738 0.033 0.000 1.064 67 Q HN 0.430 nan 8.270 nan 0.000 0.511 68 H N -0.249 118.789 119.070 -0.054 0.000 2.544 68 H HA 0.468 5.021 4.556 -0.004 0.000 0.365 68 H C 0.175 175.430 175.328 -0.121 0.000 1.268 68 H CA -0.437 55.563 56.048 -0.081 0.000 1.400 68 H CB 0.724 30.430 29.762 -0.094 0.000 1.538 68 H HN 0.154 nan 8.280 nan 0.000 0.597 69 I N -0.939 119.622 120.570 -0.016 0.000 3.002 69 I HA 0.228 4.395 4.170 -0.004 0.000 0.310 69 I C 0.365 176.417 176.117 -0.109 0.000 1.087 69 I CA -1.086 60.150 61.300 -0.107 0.000 1.017 69 I CB 1.558 39.473 38.000 -0.141 0.000 1.226 69 I HN 0.381 nan 8.210 nan 0.000 0.443 70 L N 3.262 124.398 121.223 -0.146 0.000 2.005 70 L HA 0.302 4.640 4.340 -0.004 0.000 0.207 70 L C 1.315 178.103 176.870 -0.136 0.000 1.072 70 L CA 2.404 57.157 54.840 -0.144 0.000 0.744 70 L CB -0.795 41.192 42.059 -0.120 0.000 0.895 70 L HN 1.157 nan 8.230 nan 0.000 0.433 71 G N -0.034 108.695 108.800 -0.119 0.000 2.467 71 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.242 71 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.242 71 G C -0.608 174.243 174.900 -0.082 0.000 1.127 71 G CA 0.159 45.186 45.100 -0.122 0.000 0.924 71 G HN 0.439 nan 8.290 nan 0.000 0.499 72 L N 1.400 122.591 121.223 -0.053 0.000 2.324 72 L HA 0.694 5.031 4.340 -0.004 0.000 0.274 72 L C -1.992 174.872 176.870 -0.010 0.000 1.012 72 L CA -2.299 52.529 54.840 -0.020 0.000 0.859 72 L CB 1.227 43.286 42.059 -0.001 0.000 1.224 72 L HN 0.001 nan 8.230 nan 0.000 0.429 73 P HA 0.080 nan 4.420 nan 0.000 0.267 73 P C -0.403 176.918 177.300 0.036 0.000 1.200 73 P CA -0.167 62.941 63.100 0.013 0.000 0.772 73 P CB 0.308 32.020 31.700 0.019 0.000 0.855 74 I N 1.910 122.509 120.570 0.048 0.000 2.618 74 I HA 0.112 4.280 4.170 -0.004 0.000 0.284 74 I C 1.780 177.984 176.117 0.146 0.000 1.146 74 I CA 1.187 62.538 61.300 0.085 0.000 1.425 74 I CB -0.769 37.301 38.000 0.118 0.000 1.383 74 I HN 0.826 nan 8.210 nan 0.000 0.562 75 G N 5.279 114.185 108.800 0.176 0.000 2.232 75 G HA2 -0.185 3.772 3.960 -0.004 0.000 0.226 75 G HA3 -0.185 3.772 3.960 -0.004 0.000 0.226 75 G C 0.279 175.381 174.900 0.337 0.000 0.996 75 G CA -0.389 44.911 45.100 0.333 0.000 0.626 75 G HN 0.575 nan 8.290 nan 0.000 0.509 76 Q N 0.444 120.349 119.800 0.175 0.000 2.195 76 Q HA 0.652 4.990 4.340 -0.004 0.000 0.250 76 Q C 0.111 176.163 176.000 0.086 0.000 0.988 76 Q CA -0.686 55.185 55.803 0.113 0.000 0.911 76 Q CB 1.466 30.214 28.738 0.017 0.000 1.258 76 Q HN 0.766 nan 8.270 nan 0.000 0.475 77 H N -1.204 117.876 119.070 0.017 0.000 2.931 77 H HA 0.692 5.245 4.556 -0.004 0.000 0.331 77 H C -0.881 174.398 175.328 -0.082 0.000 1.273 77 H CA -1.018 54.992 56.048 -0.063 0.000 1.171 77 H CB 0.978 30.643 29.762 -0.161 0.000 1.898 77 H HN 0.569 nan 8.280 nan 0.000 0.562 78 I N -1.946 118.652 120.570 0.048 0.000 3.133 78 I HA 0.566 4.734 4.170 -0.004 0.000 0.311 78 I C -1.490 174.557 176.117 -0.117 0.000 1.072 78 I CA -1.266 60.050 61.300 0.027 0.000 1.015 78 I CB 1.470 39.570 38.000 0.167 0.000 1.233 78 I HN 0.470 nan 8.210 nan 0.000 0.473 79 Y N 1.751 122.109 120.300 0.097 0.000 2.462 79 Y HA 0.736 5.285 4.550 -0.002 0.000 0.346 79 Y C -0.629 175.217 175.900 -0.090 0.000 0.976 79 Y CA -0.686 57.437 58.100 0.039 0.000 1.044 79 Y CB 1.956 40.436 38.460 0.034 0.000 1.230 79 Y HN 0.409 nan 8.280 nan 0.000 0.455 80 L N 2.808 124.068 121.223 0.061 0.000 2.334 80 L HA 0.793 5.131 4.340 -0.004 0.000 0.272 80 L C -0.398 176.449 176.870 -0.037 0.000 1.020 80 L CA -0.665 54.078 54.840 -0.162 0.000 0.812 80 L CB 1.883 43.803 42.059 -0.232 0.000 1.264 80 L HN 0.768 nan 8.230 nan 0.000 0.439 81 S N 0.241 115.882 115.700 -0.098 0.000 2.537 81 S HA 0.812 5.280 4.470 -0.004 0.000 0.270 81 S C -0.784 173.730 174.600 -0.144 0.000 1.142 81 S CA -0.637 57.508 58.200 -0.091 0.000 0.870 81 S CB 2.404 65.566 63.200 -0.062 0.000 1.112 81 S HN 0.730 nan 8.310 nan 0.000 0.466 82 T N 0.497 114.936 114.554 -0.193 0.000 2.663 82 T HA 0.449 4.797 4.350 -0.004 0.000 0.305 82 T C -1.937 172.612 174.700 -0.251 0.000 1.660 82 T CA -0.787 61.158 62.100 -0.258 0.000 0.976 82 T CB 1.244 69.813 68.868 -0.498 0.000 1.705 82 T HN 0.776 nan 8.240 nan 0.000 0.494 83 R N 1.762 122.125 120.500 -0.229 0.000 2.255 83 R HA 0.592 4.929 4.340 -0.004 0.000 0.326 83 R C -0.743 175.460 176.300 -0.162 0.000 0.986 83 R CA -0.783 55.227 56.100 -0.150 0.000 0.847 83 R CB 0.729 30.985 30.300 -0.074 0.000 1.111 83 R HN 0.384 nan 8.270 nan 0.000 0.452 84 I N 2.442 122.941 120.570 -0.119 0.000 2.436 84 I HA 0.102 4.270 4.170 -0.004 0.000 0.289 84 I C 0.218 176.334 176.117 -0.001 0.000 1.010 84 I CA -1.014 60.258 61.300 -0.047 0.000 1.098 84 I CB 1.250 39.222 38.000 -0.047 0.000 1.266 84 I HN 0.660 nan 8.210 nan 0.000 0.434 85 D N 5.260 125.679 120.400 0.032 0.000 2.686 85 D HA -0.183 4.455 4.640 -0.004 0.000 0.235 85 D C 1.307 177.616 176.300 0.015 0.000 1.160 85 D CA 1.638 55.657 54.000 0.031 0.000 0.645 85 D CB -0.712 40.110 40.800 0.036 0.000 1.039 85 D HN 1.176 nan 8.370 nan 0.000 0.423 86 G N -0.822 107.982 108.800 0.008 0.000 2.184 86 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.264 86 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.264 86 G C 0.345 175.238 174.900 -0.011 0.000 0.975 86 G CA 0.393 45.493 45.100 0.000 0.000 0.642 86 G HN 0.616 nan 8.290 nan 0.000 0.536 87 N N -0.716 117.973 118.700 -0.019 0.000 2.381 87 N HA 0.628 5.366 4.740 -0.004 0.000 0.294 87 N C -0.718 174.763 175.510 -0.048 0.000 1.216 87 N CA -0.679 52.354 53.050 -0.028 0.000 0.803 87 N CB 1.859 40.333 38.487 -0.022 0.000 1.372 87 N HN 0.232 nan 8.380 nan 0.000 0.500 88 L N 1.269 122.461 121.223 -0.051 0.000 2.292 88 L HA 0.445 4.783 4.340 -0.004 0.000 0.284 88 L C -1.021 175.807 176.870 -0.069 0.000 1.065 88 L CA -0.247 54.553 54.840 -0.067 0.000 0.806 88 L CB 0.898 42.920 42.059 -0.061 0.000 1.175 88 L HN 0.187 nan 8.230 nan 0.000 0.431 89 V N 6.898 126.759 119.914 -0.089 0.000 2.487 89 V HA 0.508 4.625 4.120 -0.004 0.000 0.298 89 V C -0.063 175.992 176.094 -0.065 0.000 1.028 89 V CA -0.444 61.811 62.300 -0.075 0.000 0.860 89 V CB 1.621 33.393 31.823 -0.085 0.000 0.991 89 V HN 0.628 nan 8.190 nan 0.000 0.427 90 I N 5.618 126.166 120.570 -0.037 0.000 2.509 90 I HA 0.702 4.869 4.170 -0.004 0.000 0.293 90 I C -0.442 175.712 176.117 0.061 0.000 1.020 90 I CA -0.778 60.522 61.300 -0.001 0.000 1.088 90 I CB 1.993 39.954 38.000 -0.065 0.000 1.267 90 I HN 0.406 nan 8.210 nan 0.000 0.430 91 R N 5.592 126.177 120.500 0.143 0.000 2.584 91 R HA 0.440 4.778 4.340 -0.004 0.000 0.276 91 R C -2.930 173.316 176.300 -0.089 0.000 1.046 91 R CA -1.804 54.317 56.100 0.034 0.000 0.906 91 R CB 2.624 32.925 30.300 0.001 0.000 1.215 91 R HN 0.276 nan 8.270 nan 0.000 0.449 92 P HA 0.367 nan 4.420 nan 0.000 0.284 92 P C -1.275 175.472 177.300 -0.923 0.000 1.253 92 P CA -0.260 62.400 63.100 -0.733 0.000 0.800 92 P CB 0.788 31.976 31.700 -0.853 0.000 0.961 93 Y N -0.631 119.535 120.300 -0.224 0.000 2.504 93 Y HA 0.337 4.885 4.550 -0.004 0.000 0.344 93 Y C 0.293 176.158 175.900 -0.059 0.000 1.023 93 Y CA -0.443 57.586 58.100 -0.119 0.000 1.020 93 Y CB 2.133 40.547 38.460 -0.077 0.000 1.282 93 Y HN 0.145 nan 8.280 nan 0.000 0.454 94 T N 5.130 119.738 114.554 0.089 0.000 2.821 94 T HA 0.386 4.734 4.350 -0.004 0.000 0.307 94 T C -2.692 172.062 174.700 0.090 0.000 1.034 94 T CA -1.585 60.547 62.100 0.053 0.000 0.953 94 T CB 0.902 69.734 68.868 -0.060 0.000 0.968 94 T HN 0.160 nan 8.240 nan 0.000 0.462 95 P HA 0.028 nan 4.420 nan 0.000 0.268 95 P C 1.118 178.463 177.300 0.075 0.000 1.208 95 P CA -0.361 62.817 63.100 0.130 0.000 0.777 95 P CB 0.530 32.313 31.700 0.139 0.000 0.875 96 V N -0.990 118.975 119.914 0.085 0.000 3.354 96 V HA 0.022 4.139 4.120 -0.004 0.000 0.258 96 V C 0.806 176.932 176.094 0.052 0.000 1.159 96 V CA 0.762 63.092 62.300 0.050 0.000 1.125 96 V CB -1.051 30.803 31.823 0.053 0.000 0.774 96 V HN 0.553 nan 8.190 nan 0.000 0.464 97 S N 1.764 117.512 115.700 0.080 0.000 2.661 97 S HA 0.688 5.156 4.470 -0.004 0.000 0.265 97 S C 0.272 174.865 174.600 -0.012 0.000 1.225 97 S CA 0.230 58.465 58.200 0.057 0.000 0.986 97 S CB 1.396 64.644 63.200 0.080 0.000 1.008 97 S HN 1.172 nan 8.310 nan 0.000 0.565 98 S N -1.049 114.610 115.700 -0.068 0.000 2.794 98 S HA 0.454 4.922 4.470 -0.004 0.000 0.299 98 S C -0.452 174.072 174.600 -0.128 0.000 1.179 98 S CA -0.729 57.424 58.200 -0.078 0.000 0.838 98 S CB 0.678 63.840 63.200 -0.063 0.000 1.206 98 S HN 0.525 nan 8.310 nan 0.000 0.523 99 D N 0.679 121.011 120.400 -0.115 0.000 2.378 99 D HA 0.096 4.734 4.640 -0.004 0.000 0.227 99 D C 0.323 176.524 176.300 -0.164 0.000 1.012 99 D CA 0.603 54.517 54.000 -0.144 0.000 0.905 99 D CB -0.227 40.495 40.800 -0.130 0.000 0.895 99 D HN 0.450 nan 8.370 nan 0.000 0.532 100 D N 0.249 120.563 120.400 -0.143 0.000 2.347 100 D HA -0.028 4.610 4.640 -0.004 0.000 0.213 100 D C 0.069 176.277 176.300 -0.154 0.000 0.985 100 D CA 0.481 54.404 54.000 -0.129 0.000 0.879 100 D CB 0.280 41.028 40.800 -0.087 0.000 0.919 100 D HN 0.209 nan 8.370 nan 0.000 0.526 101 D N 1.616 121.873 120.400 -0.238 0.000 2.249 101 D HA 0.114 4.752 4.640 -0.004 0.000 0.246 101 D C 0.350 176.391 176.300 -0.432 0.000 1.114 101 D CA -0.054 53.703 54.000 -0.405 0.000 0.854 101 D CB 1.421 41.758 40.800 -0.770 0.000 1.132 101 D HN -0.211 nan 8.370 nan 0.000 0.461 102 K N 0.635 120.857 120.400 -0.297 0.000 2.211 102 K HA 0.424 4.742 4.320 -0.004 0.000 0.275 102 K C 1.037 177.577 176.600 -0.100 0.000 1.024 102 K CA -0.616 55.573 56.287 -0.163 0.000 0.887 102 K CB 1.686 34.157 32.500 -0.049 0.000 1.084 102 K HN 0.717 nan 8.250 nan 0.000 0.463 103 G N 2.454 111.216 108.800 -0.064 0.000 2.225 103 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.254 103 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.254 103 G C -0.113 174.868 174.900 0.134 0.000 0.988 103 G CA 0.601 45.736 45.100 0.058 0.000 0.625 103 G HN 0.611 nan 8.290 nan 0.000 0.527 104 F N -1.926 118.013 119.950 -0.018 0.000 2.685 104 F HA 0.849 5.374 4.527 -0.004 0.000 0.315 104 F C -0.906 174.890 175.800 -0.008 0.000 1.126 104 F CA -1.375 56.618 58.000 -0.012 0.000 0.950 104 F CB 1.793 40.791 39.000 -0.003 0.000 1.360 104 F HN 0.570 nan 8.300 nan 0.000 0.469 105 V N 1.544 121.608 119.914 0.250 0.000 2.686 105 V HA 0.525 4.643 4.120 -0.004 0.000 0.306 105 V C -1.781 174.546 176.094 0.388 0.000 1.065 105 V CA -0.250 62.158 62.300 0.180 0.000 0.894 105 V CB 1.751 33.590 31.823 0.027 0.000 1.004 105 V HN 0.859 nan 8.190 nan 0.000 0.424 106 D N 6.012 126.622 120.400 0.351 0.000 2.217 106 D HA 0.578 5.216 4.640 -0.004 0.000 0.243 106 D C -0.625 175.838 176.300 0.272 0.000 1.054 106 D CA 0.089 54.272 54.000 0.304 0.000 0.838 106 D CB 2.055 42.999 40.800 0.240 0.000 1.162 106 D HN 0.493 nan 8.370 nan 0.000 0.472 107 L N 1.460 122.865 121.223 0.303 0.000 2.346 107 L HA 0.542 4.879 4.340 -0.004 0.000 0.274 107 L C -0.459 176.531 176.870 0.200 0.000 1.007 107 L CA -1.159 53.838 54.840 0.261 0.000 0.818 107 L CB 2.275 44.507 42.059 0.287 0.000 1.284 107 L HN -0.041 nan 8.230 nan 0.000 0.424 108 V N 3.790 123.791 119.914 0.146 0.000 2.357 108 V HA 0.485 4.602 4.120 -0.004 0.000 0.284 108 V C -0.200 175.967 176.094 0.122 0.000 1.018 108 V CA -0.447 61.907 62.300 0.090 0.000 0.841 108 V CB 2.108 33.966 31.823 0.058 0.000 0.991 108 V HN 0.445 nan 8.190 nan 0.000 0.437 109 V N 4.795 124.782 119.914 0.121 0.000 2.735 109 V HA 0.498 4.615 4.120 -0.004 0.000 0.310 109 V C -0.184 175.927 176.094 0.028 0.000 1.061 109 V CA -1.164 61.216 62.300 0.134 0.000 0.913 109 V CB 2.217 34.173 31.823 0.221 0.000 1.005 109 V HN 0.800 nan 8.190 nan 0.000 0.428 110 K N 2.612 122.982 120.400 -0.050 0.000 2.227 110 K HA 0.611 4.928 4.320 -0.004 0.000 0.280 110 K C -1.091 175.259 176.600 -0.417 0.000 1.041 110 K CA -0.397 55.738 56.287 -0.253 0.000 0.905 110 K CB 1.461 33.751 32.500 -0.350 0.000 1.068 110 K HN 0.516 nan 8.250 nan 0.000 0.470 111 V N 5.690 125.323 119.914 -0.468 0.000 2.406 111 V HA 0.148 4.266 4.120 -0.004 0.000 0.272 111 V C -0.794 174.837 176.094 -0.772 0.000 1.043 111 V CA -0.607 61.332 62.300 -0.601 0.000 0.915 111 V CB 0.402 31.753 31.823 -0.786 0.000 0.988 111 V HN 0.621 nan 8.190 nan 0.000 0.466 112 Y N 4.974 125.074 120.300 -0.333 0.000 2.676 112 Y HA 0.466 5.013 4.550 -0.004 0.000 0.338 112 Y C 0.136 175.951 175.900 -0.142 0.000 1.057 112 Y CA -0.865 57.119 58.100 -0.193 0.000 1.314 112 Y CB 0.026 38.408 38.460 -0.130 0.000 1.164 112 Y HN 0.488 nan 8.280 nan 0.000 0.509 113 F N 3.102 123.153 119.950 0.167 0.000 2.484 113 F HA 0.168 4.693 4.527 -0.004 0.000 0.360 113 F C 0.988 176.884 175.800 0.159 0.000 1.101 113 F CA -1.063 57.020 58.000 0.138 0.000 1.251 113 F CB 0.578 39.648 39.000 0.117 0.000 1.132 113 F HN 0.365 nan 8.300 nan 0.000 0.570 114 K N 1.133 121.743 120.400 0.351 0.000 2.187 114 K HA 0.124 4.441 4.320 -0.004 0.000 0.247 114 K C -0.172 176.558 176.600 0.218 0.000 1.019 114 K CA -0.467 55.966 56.287 0.244 0.000 0.893 114 K CB 0.120 32.733 32.500 0.187 0.000 1.025 114 K HN 0.696 nan 8.250 nan 0.000 0.500 115 E N -0.518 119.788 120.200 0.175 0.000 2.199 115 E HA -0.253 4.095 4.350 -0.004 0.000 0.208 115 E C -0.452 176.236 176.600 0.146 0.000 1.310 115 E CA 0.898 57.380 56.400 0.136 0.000 0.709 115 E CB -1.402 28.356 29.700 0.095 0.000 1.127 115 E HN 0.772 nan 8.360 nan 0.000 0.354 116 T N -2.267 112.407 114.554 0.200 0.000 3.313 116 T HA 0.017 4.365 4.350 -0.004 0.000 0.266 116 T C -0.051 174.778 174.700 0.214 0.000 0.987 116 T CA 0.101 62.325 62.100 0.207 0.000 1.086 116 T CB 0.133 69.174 68.868 0.288 0.000 1.159 116 T HN 0.396 nan 8.240 nan 0.000 0.450 117 H N 3.811 122.996 119.070 0.191 0.000 2.517 117 H HA 0.303 4.857 4.556 -0.004 0.000 0.317 117 H C -1.625 173.784 175.328 0.136 0.000 1.080 117 H CA -2.036 54.127 56.048 0.192 0.000 1.301 117 H CB 1.641 31.591 29.762 0.313 0.000 1.425 117 H HN -0.069 nan 8.280 nan 0.000 0.471 118 P HA -0.198 nan 4.420 nan 0.000 0.218 118 P C 0.377 177.636 177.300 -0.067 0.000 1.148 118 P CA 1.442 64.471 63.100 -0.118 0.000 0.822 118 P CB 0.402 31.991 31.700 -0.185 0.000 0.784 119 K N -1.454 118.933 120.400 -0.022 0.000 2.365 119 K HA 0.064 4.382 4.320 -0.004 0.000 0.197 119 K C 0.370 176.716 176.600 -0.424 0.000 1.042 119 K CA 0.742 56.900 56.287 -0.215 0.000 0.987 119 K CB -0.011 32.281 32.500 -0.348 0.000 0.779 119 K HN 0.216 nan 8.250 nan 0.000 0.484 120 F N 1.322 121.411 119.950 0.232 0.000 2.577 120 F HA 0.222 4.746 4.527 -0.004 0.000 0.342 120 F C -1.755 174.115 175.800 0.116 0.000 1.479 120 F CA -2.267 55.804 58.000 0.119 0.000 1.110 120 F CB 0.945 39.974 39.000 0.048 0.000 1.306 120 F HN -0.136 nan 8.300 nan 0.000 0.554 121 P HA -0.329 nan 4.420 nan 0.000 0.219 121 P C 1.392 178.792 177.300 0.167 0.000 1.151 121 P CA 2.046 65.243 63.100 0.162 0.000 0.850 121 P CB 0.331 32.090 31.700 0.097 0.000 0.784 122 A N -0.886 122.036 122.820 0.170 0.000 2.119 122 A HA 0.391 4.709 4.320 -0.004 0.000 0.216 122 A C 1.321 178.997 177.584 0.153 0.000 1.152 122 A CA 1.091 53.214 52.037 0.143 0.000 0.708 122 A CB -1.080 17.991 19.000 0.117 0.000 0.805 122 A HN 0.479 nan 8.150 nan 0.000 0.460 123 G N -1.884 107.024 108.800 0.179 0.000 2.693 123 G HA2 0.243 4.201 3.960 -0.004 0.000 0.226 123 G HA3 0.243 4.201 3.960 -0.004 0.000 0.226 123 G C 0.358 175.305 174.900 0.078 0.000 1.354 123 G CA -0.285 44.913 45.100 0.162 0.000 0.873 123 G HN 1.422 nan 8.290 nan 0.000 0.562 124 G N -0.807 108.055 108.800 0.103 0.000 2.400 124 G HA2 0.575 4.533 3.960 -0.004 0.000 0.301 124 G HA3 0.575 4.533 3.960 -0.004 0.000 0.301 124 G C 0.726 175.675 174.900 0.082 0.000 1.154 124 G CA 0.442 45.580 45.100 0.064 0.000 0.852 124 G HN 0.776 nan 8.290 nan 0.000 0.511 125 K N 1.183 121.617 120.400 0.057 0.000 1.995 125 K HA -0.009 4.308 4.320 -0.004 0.000 0.207 125 K C 2.360 179.018 176.600 0.096 0.000 1.041 125 K CA 0.900 57.229 56.287 0.069 0.000 0.942 125 K CB -0.164 32.355 32.500 0.033 0.000 0.731 125 K HN 0.452 nan 8.250 nan 0.000 0.439 126 M N 1.601 121.252 119.600 0.084 0.000 2.175 126 M HA -0.130 4.348 4.480 -0.004 0.000 0.264 126 M C 2.061 178.427 176.300 0.111 0.000 1.063 126 M CA 1.752 57.113 55.300 0.101 0.000 1.119 126 M CB -0.291 32.387 32.600 0.131 0.000 1.377 126 M HN 0.153 nan 8.290 nan 0.000 0.415 127 S N -0.627 115.145 115.700 0.121 0.000 2.382 127 S HA -0.201 4.266 4.470 -0.004 0.000 0.228 127 S C 1.876 176.483 174.600 0.012 0.000 1.027 127 S CA 1.367 59.604 58.200 0.061 0.000 0.991 127 S CB -0.855 62.393 63.200 0.080 0.000 0.823 127 S HN 0.705 nan 8.310 nan 0.000 0.469 128 Q N -0.527 119.303 119.800 0.049 0.000 2.172 128 Q HA -0.016 4.321 4.340 -0.004 0.000 0.200 128 Q C 1.920 177.965 176.000 0.076 0.000 0.964 128 Q CA 1.292 57.129 55.803 0.058 0.000 0.855 128 Q CB -0.344 28.458 28.738 0.107 0.000 0.918 128 Q HN 0.763 nan 8.270 nan 0.000 0.444 129 Y N 1.283 121.576 120.300 -0.011 0.000 2.181 129 Y HA -0.214 4.334 4.550 -0.003 0.000 0.288 129 Y C 1.763 177.619 175.900 -0.074 0.000 1.146 129 Y CA 1.250 59.336 58.100 -0.023 0.000 1.164 129 Y CB -0.045 38.397 38.460 -0.029 0.000 0.982 129 Y HN 0.006 nan 8.280 nan 0.000 0.515 130 L N -0.044 121.144 121.223 -0.058 0.000 2.017 130 L HA -0.203 4.134 4.340 -0.004 0.000 0.208 130 L C 2.453 179.167 176.870 -0.260 0.000 1.073 130 L CA 1.865 56.484 54.840 -0.369 0.000 0.745 130 L CB -0.603 41.026 42.059 -0.716 0.000 0.894 130 L HN 0.181 nan 8.230 nan 0.000 0.432 131 E N 0.381 120.577 120.200 -0.007 0.000 2.265 131 E HA -0.200 4.147 4.350 -0.004 0.000 0.196 131 E C 1.578 178.228 176.600 0.083 0.000 0.996 131 E CA 1.184 57.688 56.400 0.173 0.000 0.832 131 E CB -0.020 29.773 29.700 0.154 0.000 0.756 131 E HN 0.356 nan 8.360 nan 0.000 0.491 132 N N -0.451 118.225 118.700 -0.041 0.000 2.336 132 N HA 0.090 4.827 4.740 -0.004 0.000 0.189 132 N C -0.119 175.299 175.510 -0.153 0.000 1.113 132 N CA 0.171 53.172 53.050 -0.083 0.000 0.858 132 N CB 0.056 38.480 38.487 -0.104 0.000 0.970 132 N HN 0.273 nan 8.380 nan 0.000 0.471 133 M N 0.721 120.207 119.600 -0.190 0.000 2.240 133 M HA 0.060 4.537 4.480 -0.004 0.000 0.333 133 M C -0.083 176.188 176.300 -0.048 0.000 1.110 133 M CA 0.288 55.490 55.300 -0.163 0.000 1.173 133 M CB 0.407 32.926 32.600 -0.135 0.000 1.458 133 M HN -0.056 nan 8.290 nan 0.000 0.458 134 N N 1.215 119.895 118.700 -0.034 0.000 2.456 134 N HA 0.432 5.170 4.740 -0.004 0.000 0.296 134 N C -0.672 174.842 175.510 0.006 0.000 1.102 134 N CA -0.611 52.434 53.050 -0.008 0.000 0.924 134 N CB 1.238 39.721 38.487 -0.008 0.000 1.186 134 N HN 0.508 nan 8.380 nan 0.000 0.492 135 I N 1.539 122.109 120.570 0.001 0.000 2.775 135 I HA -0.104 4.064 4.170 -0.004 0.000 0.290 135 I C 1.508 177.632 176.117 0.011 0.000 1.203 135 I CA 1.112 62.410 61.300 -0.004 0.000 1.433 135 I CB 0.025 38.014 38.000 -0.019 0.000 1.354 135 I HN 0.977 nan 8.210 nan 0.000 0.579 136 G N 4.672 113.488 108.800 0.026 0.000 2.254 136 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.225 136 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.225 136 G C 0.145 175.084 174.900 0.065 0.000 1.003 136 G CA -0.334 44.790 45.100 0.040 0.000 0.622 136 G HN 0.568 nan 8.290 nan 0.000 0.507 137 D N 1.490 121.932 120.400 0.069 0.000 2.361 137 D HA 0.524 5.161 4.640 -0.004 0.000 0.239 137 D C 1.102 177.495 176.300 0.155 0.000 1.200 137 D CA 1.245 55.300 54.000 0.091 0.000 0.915 137 D CB 1.115 41.955 40.800 0.067 0.000 1.170 137 D HN 0.596 nan 8.370 nan 0.000 0.444 138 T N -2.074 112.577 114.554 0.162 0.000 2.930 138 T HA 0.762 5.110 4.350 -0.004 0.000 0.290 138 T C -0.189 174.631 174.700 0.200 0.000 1.052 138 T CA -0.885 61.333 62.100 0.195 0.000 1.017 138 T CB 1.422 70.374 68.868 0.140 0.000 1.137 138 T HN 0.382 nan 8.240 nan 0.000 0.511 139 I N -0.010 120.667 120.570 0.177 0.000 2.827 139 I HA 0.409 4.576 4.170 -0.004 0.000 0.298 139 I C -1.079 175.090 176.117 0.087 0.000 1.235 139 I CA -0.897 60.464 61.300 0.103 0.000 1.021 139 I CB 2.318 40.357 38.000 0.065 0.000 1.259 139 I HN 0.820 nan 8.210 nan 0.000 0.427 140 E N 5.307 125.526 120.200 0.033 0.000 2.316 140 E HA 0.294 4.642 4.350 -0.004 0.000 0.275 140 E C -1.590 175.033 176.600 0.040 0.000 1.029 140 E CA -0.073 56.373 56.400 0.077 0.000 0.871 140 E CB 1.071 30.785 29.700 0.023 0.000 1.022 140 E HN 0.236 nan 8.360 nan 0.000 0.418 141 F N 2.012 121.973 119.950 0.018 0.000 2.492 141 F HA 0.462 4.987 4.527 -0.004 0.000 0.327 141 F C 0.411 176.312 175.800 0.168 0.000 1.079 141 F CA -0.688 57.347 58.000 0.058 0.000 0.967 141 F CB 1.592 40.606 39.000 0.023 0.000 1.169 141 F HN 0.377 nan 8.300 nan 0.000 0.472 142 R N 1.417 122.115 120.500 0.330 0.000 2.680 142 R HA 0.915 5.253 4.340 -0.004 0.000 0.269 142 R C -1.045 175.426 176.300 0.285 0.000 1.026 142 R CA -0.906 55.379 56.100 0.308 0.000 0.889 142 R CB 2.067 32.486 30.300 0.199 0.000 1.241 142 R HN 0.930 nan 8.270 nan 0.000 0.463 143 G N 1.059 110.004 108.800 0.242 0.000 2.343 143 G HA2 0.279 4.237 3.960 -0.004 0.000 0.289 143 G HA3 0.279 4.237 3.960 -0.004 0.000 0.289 143 G C -3.247 171.729 174.900 0.127 0.000 1.295 143 G CA -0.850 44.348 45.100 0.164 0.000 0.869 143 G HN 0.537 nan 8.290 nan 0.000 0.522 144 P HA 0.407 nan 4.420 nan 0.000 0.281 144 P C -1.103 176.188 177.300 -0.015 0.000 1.264 144 P CA -0.502 62.607 63.100 0.015 0.000 0.824 144 P CB 1.581 33.284 31.700 0.005 0.000 1.092 145 N N -0.673 117.927 118.700 -0.167 0.000 2.277 145 N HA 0.609 5.347 4.740 -0.004 0.000 0.286 145 N C -0.795 174.503 175.510 -0.352 0.000 1.140 145 N CA -0.219 52.721 53.050 -0.183 0.000 0.799 145 N CB 2.507 40.991 38.487 -0.005 0.000 1.596 145 N HN 0.774 nan 8.380 nan 0.000 0.473 146 G N 0.394 109.184 108.800 -0.018 0.000 2.312 146 G HA2 0.014 3.972 3.960 -0.004 0.000 0.322 146 G HA3 0.014 3.972 3.960 -0.004 0.000 0.322 146 G C 0.162 175.175 174.900 0.188 0.000 1.645 146 G CA -0.813 44.397 45.100 0.184 0.000 0.919 146 G HN 0.412 nan 8.290 nan 0.000 0.699 147 L N 0.565 121.953 121.223 0.275 0.000 2.376 147 L HA 0.232 4.570 4.340 -0.004 0.000 0.219 147 L C 1.321 178.212 176.870 0.035 0.000 1.133 147 L CA 0.736 55.693 54.840 0.194 0.000 0.816 147 L CB -0.080 42.161 42.059 0.302 0.000 0.933 147 L HN 0.494 nan 8.230 nan 0.000 0.449 148 L N 0.410 121.595 121.223 -0.063 0.000 2.322 148 L HA 0.574 4.911 4.340 -0.004 0.000 0.281 148 L C -1.109 175.768 176.870 0.013 0.000 1.014 148 L CA -0.429 54.256 54.840 -0.258 0.000 0.815 148 L CB 2.043 43.539 42.059 -0.939 0.000 1.247 148 L HN -0.351 nan 8.230 nan 0.000 0.421 149 V N 4.700 124.643 119.914 0.048 0.000 2.531 149 V HA 0.269 4.386 4.120 -0.004 0.000 0.301 149 V C -1.129 175.015 176.094 0.084 0.000 1.034 149 V CA -0.584 61.766 62.300 0.082 0.000 0.865 149 V CB 1.650 33.491 31.823 0.029 0.000 0.995 149 V HN 0.616 nan 8.190 nan 0.000 0.424 150 Y N 3.710 123.952 120.300 -0.098 0.000 2.350 150 Y HA 0.325 4.872 4.550 -0.004 0.000 0.340 150 Y C 1.104 176.832 175.900 -0.288 0.000 1.006 150 Y CA -0.152 57.705 58.100 -0.406 0.000 1.166 150 Y CB 1.409 39.599 38.460 -0.451 0.000 1.168 150 Y HN 0.714 nan 8.280 nan 0.000 0.502 151 Q N 4.810 124.145 119.800 -0.774 0.000 2.246 151 Q HA 0.315 4.653 4.340 -0.004 0.000 0.202 151 Q C 0.587 176.143 176.000 -0.741 0.000 0.883 151 Q CA 0.231 55.697 55.803 -0.563 0.000 0.952 151 Q CB 0.432 28.967 28.738 -0.339 0.000 1.078 151 Q HN 1.050 nan 8.270 nan 0.000 0.493 152 G N 1.841 109.741 108.800 -1.501 0.000 2.758 152 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.686 152 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.686 152 G C -0.470 174.052 174.900 -0.631 0.000 1.389 152 G CA -0.599 43.900 45.100 -1.002 0.000 0.845 152 G HN 0.141 nan 8.290 nan 0.000 0.572 153 K N -0.993 119.258 120.400 -0.249 0.000 3.077 153 K HA -0.202 4.116 4.320 -0.004 0.000 0.264 153 K C 1.683 178.261 176.600 -0.036 0.000 1.008 153 K CA 2.270 58.497 56.287 -0.101 0.000 0.740 153 K CB -1.826 30.607 32.500 -0.111 0.000 1.273 153 K HN 2.841 nan 8.250 nan 0.000 0.477 154 G N -0.337 108.515 108.800 0.086 0.000 2.184 154 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.264 154 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.264 154 G C -0.015 174.967 174.900 0.136 0.000 0.975 154 G CA 0.843 46.078 45.100 0.224 0.000 0.642 154 G HN 0.371 nan 8.290 nan 0.000 0.536 155 K N -0.012 120.267 120.400 -0.200 0.000 2.276 155 K HA 0.552 4.869 4.320 -0.004 0.000 0.285 155 K C -0.934 175.468 176.600 -0.330 0.000 1.062 155 K CA -0.253 55.924 56.287 -0.183 0.000 0.918 155 K CB 0.653 33.027 32.500 -0.210 0.000 1.055 155 K HN 0.109 nan 8.250 nan 0.000 0.477 156 F N 1.317 121.276 119.950 0.016 0.000 2.427 156 F HA 0.308 4.833 4.527 -0.005 0.000 0.348 156 F C 0.264 176.044 175.800 -0.033 0.000 1.125 156 F CA -0.827 57.190 58.000 0.028 0.000 0.989 156 F CB 1.713 40.742 39.000 0.048 0.000 1.165 156 F HN 0.479 nan 8.300 nan 0.000 0.442 157 A N 6.034 128.908 122.820 0.089 0.000 2.279 157 A HA 0.724 5.042 4.320 -0.004 0.000 0.306 157 A C -0.561 177.035 177.584 0.020 0.000 1.300 157 A CA -0.403 51.654 52.037 0.034 0.000 0.925 157 A CB -0.146 18.851 19.000 -0.005 0.000 1.152 157 A HN 0.584 nan 8.150 nan 0.000 0.544 158 I N 2.089 122.661 120.570 0.003 0.000 2.509 158 I HA 0.435 4.602 4.170 -0.004 0.000 0.293 158 I C 0.020 176.138 176.117 0.002 0.000 1.020 158 I CA -0.498 60.778 61.300 -0.040 0.000 1.088 158 I CB 1.853 39.811 38.000 -0.069 0.000 1.267 158 I HN 0.674 nan 8.210 nan 0.000 0.430 159 R N 3.037 123.551 120.500 0.023 0.000 2.294 159 R HA 0.542 4.880 4.340 -0.004 0.000 0.319 159 R C 0.946 177.289 176.300 0.072 0.000 0.984 159 R CA -0.403 55.725 56.100 0.046 0.000 0.861 159 R CB 2.059 32.392 30.300 0.054 0.000 1.104 159 R HN 0.836 nan 8.270 nan 0.000 0.451 160 A N 2.962 125.815 122.820 0.055 0.000 1.940 160 A HA -0.182 4.135 4.320 -0.004 0.000 0.219 160 A C 0.338 177.960 177.584 0.062 0.000 1.176 160 A CA 1.901 53.972 52.037 0.057 0.000 0.631 160 A CB -0.454 18.568 19.000 0.036 0.000 0.814 160 A HN 0.880 nan 8.150 nan 0.000 0.446 161 D N -5.002 115.432 120.400 0.055 0.000 2.665 161 D HA 0.364 5.002 4.640 -0.004 0.000 0.287 161 D C 0.073 176.404 176.300 0.052 0.000 1.266 161 D CA -0.690 53.342 54.000 0.053 0.000 0.830 161 D CB 0.410 41.231 40.800 0.034 0.000 1.356 161 D HN -0.106 nan 8.370 nan 0.000 0.437 162 K N -0.570 119.860 120.400 0.050 0.000 2.209 162 K HA -0.058 4.259 4.320 -0.004 0.000 0.204 162 K C 0.909 177.528 176.600 0.032 0.000 1.048 162 K CA 0.985 57.299 56.287 0.046 0.000 0.940 162 K CB -0.078 32.448 32.500 0.043 0.000 0.729 162 K HN 0.286 nan 8.250 nan 0.000 0.451 163 K N 0.552 120.967 120.400 0.025 0.000 2.437 163 K HA 0.108 4.425 4.320 -0.004 0.000 0.198 163 K C -0.187 176.423 176.600 0.017 0.000 1.024 163 K CA -0.058 56.240 56.287 0.018 0.000 1.148 163 K CB 0.738 33.245 32.500 0.013 0.000 0.860 163 K HN -0.044 nan 8.250 nan 0.000 0.515 164 S N 0.453 116.166 115.700 0.021 0.000 2.664 164 S HA 0.319 4.787 4.470 -0.004 0.000 0.304 164 S C -0.275 174.336 174.600 0.019 0.000 1.099 164 S CA -1.066 57.145 58.200 0.019 0.000 1.003 164 S CB 1.308 64.520 63.200 0.021 0.000 1.092 164 S HN 0.116 nan 8.310 nan 0.000 0.525 165 N N 2.451 121.159 118.700 0.014 0.000 2.483 165 N HA 0.383 5.120 4.740 -0.004 0.000 0.269 165 N C -2.550 172.968 175.510 0.014 0.000 1.209 165 N CA -1.159 51.898 53.050 0.012 0.000 0.969 165 N CB 0.323 38.814 38.487 0.007 0.000 1.173 165 N HN 0.382 nan 8.380 nan 0.000 0.475 166 P HA 0.151 nan 4.420 nan 0.000 0.278 166 P C -0.634 176.673 177.300 0.011 0.000 1.238 166 P CA -0.244 62.864 63.100 0.013 0.000 0.794 166 P CB 0.983 32.688 31.700 0.009 0.000 0.955 167 V N 3.757 123.680 119.914 0.015 0.000 2.394 167 V HA 0.162 4.279 4.120 -0.004 0.000 0.282 167 V C 0.570 176.678 176.094 0.022 0.000 1.031 167 V CA -0.601 61.709 62.300 0.016 0.000 0.881 167 V CB 1.668 33.502 31.823 0.018 0.000 0.982 167 V HN 0.287 nan 8.190 nan 0.000 0.451 168 V N 6.615 126.542 119.914 0.022 0.000 2.567 168 V HA 0.658 4.776 4.120 -0.004 0.000 0.289 168 V C 0.156 176.277 176.094 0.045 0.000 1.049 168 V CA -0.587 61.731 62.300 0.031 0.000 0.969 168 V CB 1.499 33.328 31.823 0.010 0.000 0.995 168 V HN 1.048 nan 8.190 nan 0.000 0.471 169 R N 1.290 121.838 120.500 0.080 0.000 2.698 169 R HA 0.724 5.061 4.340 -0.004 0.000 0.275 169 R C -1.331 175.050 176.300 0.136 0.000 1.001 169 R CA -0.615 55.539 56.100 0.090 0.000 0.896 169 R CB 1.980 32.330 30.300 0.084 0.000 1.218 169 R HN 0.499 nan 8.270 nan 0.000 0.462 170 T N 2.345 116.967 114.554 0.113 0.000 2.779 170 T HA 0.489 4.836 4.350 -0.004 0.000 0.280 170 T C -0.122 174.670 174.700 0.153 0.000 0.987 170 T CA -0.563 61.618 62.100 0.135 0.000 0.966 170 T CB 1.398 70.314 68.868 0.080 0.000 0.933 170 T HN 0.513 nan 8.240 nan 0.000 0.442 171 V N 1.630 121.676 119.914 0.221 0.000 3.158 171 V HA 0.679 4.796 4.120 -0.004 0.000 0.315 171 V C 0.308 176.518 176.094 0.194 0.000 1.148 171 V CA -0.979 61.433 62.300 0.187 0.000 1.042 171 V CB 2.187 34.121 31.823 0.184 0.000 1.101 171 V HN 0.742 nan 8.190 nan 0.000 0.448 172 K N -0.213 120.284 120.400 0.162 0.000 2.425 172 K HA 0.422 4.740 4.320 -0.004 0.000 0.201 172 K C 0.045 176.761 176.600 0.194 0.000 1.128 172 K CA 0.252 56.640 56.287 0.168 0.000 1.000 172 K CB 1.046 33.625 32.500 0.131 0.000 0.961 172 K HN 0.692 nan 8.250 nan 0.000 0.555 173 S N 0.752 116.559 115.700 0.178 0.000 2.547 173 S HA 0.421 4.889 4.470 -0.004 0.000 0.281 173 S C -1.006 173.688 174.600 0.157 0.000 1.118 173 S CA -0.757 57.568 58.200 0.208 0.000 0.947 173 S CB 2.733 66.011 63.200 0.129 0.000 1.053 173 S HN -0.147 nan 8.310 nan 0.000 0.482 174 V N 2.323 122.365 119.914 0.212 0.000 2.376 174 V HA 0.637 4.755 4.120 -0.004 0.000 0.287 174 V C 0.672 176.866 176.094 0.167 0.000 1.015 174 V CA -0.599 61.774 62.300 0.121 0.000 0.834 174 V CB 1.379 33.273 31.823 0.120 0.000 1.001 174 V HN 0.983 nan 8.190 nan 0.000 0.428 175 G N 4.714 113.545 108.800 0.052 0.000 2.444 175 G HA2 0.672 4.630 3.960 -0.004 0.000 0.268 175 G HA3 0.672 4.630 3.960 -0.004 0.000 0.268 175 G C -0.644 174.299 174.900 0.072 0.000 1.203 175 G CA -0.476 44.657 45.100 0.055 0.000 0.835 175 G HN 0.577 nan 8.290 nan 0.000 0.543 176 M N 1.765 121.439 119.600 0.124 0.000 2.224 176 M HA 0.368 4.845 4.480 -0.004 0.000 0.281 176 M C -0.984 175.392 176.300 0.127 0.000 1.025 176 M CA -0.268 55.106 55.300 0.122 0.000 0.954 176 M CB 2.647 35.331 32.600 0.139 0.000 1.639 176 M HN 0.245 nan 8.290 nan 0.000 0.461 177 I N 2.535 123.174 120.570 0.115 0.000 2.382 177 I HA 0.790 4.958 4.170 -0.004 0.000 0.286 177 I C -0.293 175.915 176.117 0.152 0.000 1.002 177 I CA -0.691 60.690 61.300 0.135 0.000 1.135 177 I CB 1.631 39.692 38.000 0.101 0.000 1.288 177 I HN 0.755 nan 8.210 nan 0.000 0.448 178 A N 4.464 127.408 122.820 0.207 0.000 2.386 178 A HA 0.903 5.221 4.320 -0.004 0.000 0.311 178 A C -0.285 177.524 177.584 0.375 0.000 1.068 178 A CA -0.606 51.569 52.037 0.231 0.000 0.743 178 A CB 1.731 20.785 19.000 0.090 0.000 1.258 178 A HN 0.811 nan 8.150 nan 0.000 0.429 179 G N 0.372 109.339 108.800 0.278 0.000 2.590 179 G HA2 0.655 4.612 3.960 -0.004 0.000 0.310 179 G HA3 0.655 4.612 3.960 -0.004 0.000 0.310 179 G C 0.543 175.587 174.900 0.240 0.000 1.347 179 G CA 0.375 45.619 45.100 0.240 0.000 0.963 179 G HN 2.162 nan 8.290 nan 0.000 0.494 180 G N 1.767 110.701 108.800 0.223 0.000 2.611 180 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.301 180 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.301 180 G C 1.628 176.682 174.900 0.257 0.000 1.233 180 G CA 1.580 46.795 45.100 0.192 0.000 0.993 180 G HN 1.940 nan 8.290 nan 0.000 0.553 181 T N -0.812 113.842 114.554 0.166 0.000 3.155 181 T HA 0.274 4.622 4.350 -0.004 0.000 0.264 181 T C 2.290 177.034 174.700 0.073 0.000 1.160 181 T CA 1.401 63.577 62.100 0.127 0.000 1.075 181 T CB -0.326 68.603 68.868 0.100 0.000 0.921 181 T HN 1.765 nan 8.240 nan 0.000 0.533 182 G N 1.129 109.982 108.800 0.087 0.000 2.653 182 G HA2 -0.041 3.916 3.960 -0.004 0.000 0.212 182 G HA3 -0.041 3.916 3.960 -0.004 0.000 0.212 182 G C 1.298 176.183 174.900 -0.026 0.000 1.138 182 G CA 0.067 45.185 45.100 0.029 0.000 0.782 182 G HN 0.523 nan 8.290 nan 0.000 0.535 183 I N 2.031 122.582 120.570 -0.032 0.000 2.439 183 I HA -0.130 4.037 4.170 -0.004 0.000 0.251 183 I C 2.916 178.910 176.117 -0.205 0.000 1.139 183 I CA 1.907 63.065 61.300 -0.238 0.000 1.438 183 I CB -0.653 37.042 38.000 -0.508 0.000 1.085 183 I HN 0.339 nan 8.210 nan 0.000 0.427 184 T N -0.507 113.972 114.554 -0.126 0.000 2.788 184 T HA -0.038 4.310 4.350 -0.004 0.000 0.268 184 T C -0.482 174.102 174.700 -0.192 0.000 1.044 184 T CA 0.757 62.786 62.100 -0.117 0.000 1.139 184 T CB -1.818 67.025 68.868 -0.041 0.000 0.867 184 T HN 0.186 nan 8.240 nan 0.000 0.454 185 P HA 0.078 nan 4.420 nan 0.000 0.221 185 P C 1.662 178.696 177.300 -0.443 0.000 1.150 185 P CA 0.862 63.632 63.100 -0.551 0.000 0.800 185 P CB -0.137 30.958 31.700 -1.009 0.000 0.787 186 M N -2.031 117.406 119.600 -0.272 0.000 2.287 186 M HA 0.025 4.502 4.480 -0.004 0.000 0.266 186 M C 1.942 178.141 176.300 -0.168 0.000 1.079 186 M CA 1.092 56.303 55.300 -0.148 0.000 1.146 186 M CB -1.545 30.992 32.600 -0.104 0.000 1.374 186 M HN -0.001 nan 8.290 nan 0.000 0.435 187 L N 1.076 122.184 121.223 -0.192 0.000 2.093 187 L HA -0.148 4.189 4.340 -0.004 0.000 0.208 187 L C 2.570 179.342 176.870 -0.163 0.000 1.085 187 L CA 1.837 56.565 54.840 -0.188 0.000 0.755 187 L CB -0.797 41.172 42.059 -0.150 0.000 0.904 187 L HN 0.380 nan 8.230 nan 0.000 0.435 188 Q N -1.056 118.661 119.800 -0.140 0.000 2.084 188 Q HA -0.171 4.167 4.340 -0.004 0.000 0.202 188 Q C 2.096 178.032 176.000 -0.106 0.000 0.978 188 Q CA 2.257 57.998 55.803 -0.104 0.000 0.844 188 Q CB -0.019 28.666 28.738 -0.089 0.000 0.898 188 Q HN 0.456 nan 8.270 nan 0.000 0.426 189 V N 1.049 120.896 119.914 -0.111 0.000 2.307 189 V HA -0.281 3.837 4.120 -0.004 0.000 0.245 189 V C 2.349 178.323 176.094 -0.199 0.000 1.045 189 V CA 1.662 63.886 62.300 -0.127 0.000 1.024 189 V CB -0.493 31.304 31.823 -0.044 0.000 0.651 189 V HN 0.375 nan 8.190 nan 0.000 0.449 190 I N -0.376 120.063 120.570 -0.218 0.000 2.151 190 I HA -0.315 3.853 4.170 -0.004 0.000 0.243 190 I C 2.755 178.689 176.117 -0.305 0.000 1.080 190 I CA 1.820 62.929 61.300 -0.317 0.000 1.339 190 I CB -0.412 37.289 38.000 -0.498 0.000 1.039 190 I HN 0.211 nan 8.210 nan 0.000 0.409 191 R N 0.410 120.765 120.500 -0.242 0.000 2.092 191 R HA -0.098 4.240 4.340 -0.004 0.000 0.231 191 R C 2.446 178.656 176.300 -0.149 0.000 1.119 191 R CA 1.307 57.291 56.100 -0.192 0.000 0.970 191 R CB -0.391 29.829 30.300 -0.134 0.000 0.864 191 R HN 0.389 nan 8.270 nan 0.000 0.440 192 A N 0.520 123.272 122.820 -0.115 0.000 1.877 192 A HA -0.121 4.196 4.320 -0.004 0.000 0.216 192 A C 2.304 179.863 177.584 -0.042 0.000 1.186 192 A CA 1.401 53.409 52.037 -0.049 0.000 0.620 192 A CB -0.593 18.420 19.000 0.021 0.000 0.822 192 A HN 0.108 nan 8.150 nan 0.000 0.443 193 V N 0.402 120.260 119.914 -0.094 0.000 2.255 193 V HA -0.281 3.837 4.120 -0.004 0.000 0.247 193 V C 2.579 178.593 176.094 -0.134 0.000 1.051 193 V CA 2.132 64.386 62.300 -0.077 0.000 1.018 193 V CB -0.861 30.883 31.823 -0.132 0.000 0.641 193 V HN 0.585 nan 8.190 nan 0.000 0.445 194 L N -0.633 120.447 121.223 -0.238 0.000 2.131 194 L HA -0.169 4.168 4.340 -0.004 0.000 0.210 194 L C 2.470 179.147 176.870 -0.321 0.000 1.092 194 L CA 1.481 56.081 54.840 -0.401 0.000 0.759 194 L CB -0.722 40.944 42.059 -0.654 0.000 0.903 194 L HN 0.304 nan 8.230 nan 0.000 0.435 195 K N -0.334 119.952 120.400 -0.190 0.000 2.283 195 K HA -0.120 4.197 4.320 -0.004 0.000 0.202 195 K C 0.500 177.056 176.600 -0.074 0.000 1.048 195 K CA 0.511 56.735 56.287 -0.106 0.000 0.948 195 K CB -0.107 32.348 32.500 -0.076 0.000 0.742 195 K HN 0.122 nan 8.250 nan 0.000 0.458 196 D N 1.134 121.484 120.400 -0.082 0.000 2.411 196 D HA 0.044 4.681 4.640 -0.004 0.000 0.225 196 D C -1.617 174.636 176.300 -0.079 0.000 1.156 196 D CA -2.549 51.409 54.000 -0.071 0.000 0.874 196 D CB 1.279 42.038 40.800 -0.069 0.000 1.034 196 D HN -0.065 nan 8.370 nan 0.000 0.502 197 P HA -0.114 nan 4.420 nan 0.000 0.223 197 P C 0.380 177.638 177.300 -0.071 0.000 1.144 197 P CA 0.671 63.758 63.100 -0.021 0.000 0.783 197 P CB 0.503 32.210 31.700 0.013 0.000 0.771 198 N N -0.333 118.290 118.700 -0.128 0.000 2.280 198 N HA 0.001 4.739 4.740 -0.004 0.000 0.192 198 N C 0.188 175.399 175.510 -0.498 0.000 1.109 198 N CA 0.216 53.121 53.050 -0.242 0.000 0.855 198 N CB -0.009 38.412 38.487 -0.109 0.000 0.974 198 N HN 0.175 nan 8.380 nan 0.000 0.482 199 D N 0.644 120.836 120.400 -0.347 0.000 2.313 199 D HA 0.043 4.680 4.640 -0.004 0.000 0.239 199 D C 0.473 176.588 176.300 -0.308 0.000 1.142 199 D CA -0.112 53.723 54.000 -0.275 0.000 0.847 199 D CB 0.468 41.216 40.800 -0.086 0.000 1.082 199 D HN 0.148 nan 8.370 nan 0.000 0.480 200 H N 2.328 121.435 119.070 0.063 0.000 2.526 200 H HA 0.095 4.648 4.556 -0.004 0.000 0.274 200 H C 0.222 175.606 175.328 0.092 0.000 0.999 200 H CA 0.071 56.161 56.048 0.070 0.000 1.157 200 H CB 0.036 29.836 29.762 0.063 0.000 1.407 200 H HN 0.264 nan 8.280 nan 0.000 0.568 201 T N 2.041 116.692 114.554 0.161 0.000 2.928 201 T HA 0.156 4.504 4.350 -0.004 0.000 0.305 201 T C 0.584 175.378 174.700 0.156 0.000 1.035 201 T CA -0.054 62.152 62.100 0.177 0.000 1.145 201 T CB 1.408 70.386 68.868 0.184 0.000 0.963 201 T HN -0.082 nan 8.240 nan 0.000 0.545 202 V N 3.483 123.515 119.914 0.197 0.000 2.398 202 V HA 0.273 4.390 4.120 -0.004 0.000 0.286 202 V C 0.231 176.466 176.094 0.235 0.000 1.026 202 V CA -0.855 61.549 62.300 0.173 0.000 0.868 202 V CB 1.181 33.126 31.823 0.203 0.000 0.982 202 V HN 1.046 nan 8.190 nan 0.000 0.443 203 C N 5.456 124.841 119.300 0.140 0.000 2.319 203 C HA 0.642 5.100 4.460 -0.004 0.000 0.335 203 C C -0.556 174.537 174.990 0.172 0.000 1.274 203 C CA -0.896 58.260 59.018 0.230 0.000 1.806 203 C CB -0.092 27.750 27.740 0.170 0.000 2.329 203 C HN 0.738 nan 8.230 nan 0.000 0.524 204 Y N 2.970 123.374 120.300 0.173 0.000 2.328 204 Y HA 0.610 5.157 4.550 -0.004 0.000 0.333 204 Y C -0.105 175.884 175.900 0.148 0.000 0.958 204 Y CA -0.873 57.312 58.100 0.141 0.000 1.167 204 Y CB 0.933 39.454 38.460 0.100 0.000 1.151 204 Y HN 0.521 nan 8.280 nan 0.000 0.470 205 L N 5.401 126.775 121.223 0.252 0.000 2.307 205 L HA 0.702 5.040 4.340 -0.004 0.000 0.284 205 L C -1.649 175.323 176.870 0.171 0.000 1.023 205 L CA -0.946 54.020 54.840 0.209 0.000 0.810 205 L CB 1.446 43.650 42.059 0.241 0.000 1.231 205 L HN 0.562 nan 8.230 nan 0.000 0.423 206 L N 6.105 127.450 121.223 0.203 0.000 2.345 206 L HA 0.525 4.862 4.340 -0.004 0.000 0.274 206 L C -1.746 175.303 176.870 0.300 0.000 0.999 206 L CA -0.147 54.838 54.840 0.241 0.000 0.849 206 L CB 0.934 43.141 42.059 0.247 0.000 1.220 206 L HN 0.541 nan 8.230 nan 0.000 0.422 207 F N 5.084 125.085 119.950 0.084 0.000 2.388 207 F HA 0.790 5.314 4.527 -0.004 0.000 0.358 207 F C -0.105 175.812 175.800 0.195 0.000 1.122 207 F CA -1.279 56.803 58.000 0.137 0.000 1.056 207 F CB 1.203 40.290 39.000 0.145 0.000 1.155 207 F HN 0.641 nan 8.300 nan 0.000 0.461 208 A N 6.573 129.548 122.820 0.258 0.000 2.318 208 A HA 0.753 5.071 4.320 -0.004 0.000 0.324 208 A C -0.773 176.772 177.584 -0.066 0.000 1.170 208 A CA -0.576 51.515 52.037 0.089 0.000 0.810 208 A CB 0.828 19.940 19.000 0.186 0.000 1.198 208 A HN 0.793 nan 8.150 nan 0.000 0.484 209 N N 0.657 119.291 118.700 -0.109 0.000 2.647 209 N HA 0.202 4.940 4.740 -0.004 0.000 0.266 209 N C 0.269 175.739 175.510 -0.067 0.000 1.373 209 N CA -0.566 52.406 53.050 -0.131 0.000 0.807 209 N CB 1.579 39.885 38.487 -0.301 0.000 1.513 209 N HN 0.715 nan 8.380 nan 0.000 0.505 210 Q N 0.085 119.861 119.800 -0.040 0.000 2.050 210 Q HA -0.048 4.290 4.340 -0.004 0.000 0.202 210 Q C 0.366 176.307 176.000 -0.099 0.000 0.980 210 Q CA 1.281 57.072 55.803 -0.020 0.000 0.840 210 Q CB 0.096 28.847 28.738 0.022 0.000 0.898 210 Q HN 0.697 nan 8.270 nan 0.000 0.424 211 S N -2.260 113.348 115.700 -0.154 0.000 2.625 211 S HA 0.180 4.647 4.470 -0.004 0.000 0.271 211 S C 0.242 174.662 174.600 -0.301 0.000 1.161 211 S CA -0.848 57.211 58.200 -0.236 0.000 0.820 211 S CB 1.627 64.728 63.200 -0.165 0.000 1.137 211 S HN 0.242 nan 8.310 nan 0.000 0.470 212 E N 1.269 121.228 120.200 -0.402 0.000 2.118 212 E HA -0.247 4.101 4.350 -0.004 0.000 0.195 212 E C 1.789 178.260 176.600 -0.215 0.000 0.992 212 E CA 1.744 57.912 56.400 -0.386 0.000 0.804 212 E CB -0.246 29.215 29.700 -0.398 0.000 0.741 212 E HN 0.699 nan 8.360 nan 0.000 0.458 213 K N -0.053 120.253 120.400 -0.155 0.000 2.283 213 K HA -0.140 4.178 4.320 -0.004 0.000 0.202 213 K C 0.789 177.342 176.600 -0.079 0.000 1.048 213 K CA 1.659 57.891 56.287 -0.091 0.000 0.948 213 K CB 0.147 32.611 32.500 -0.060 0.000 0.742 213 K HN 0.030 nan 8.250 nan 0.000 0.458 214 D N 1.030 121.365 120.400 -0.108 0.000 2.340 214 D HA 0.087 4.725 4.640 -0.004 0.000 0.220 214 D C 0.126 176.349 176.300 -0.130 0.000 1.039 214 D CA 0.244 54.190 54.000 -0.090 0.000 0.866 214 D CB 0.093 40.845 40.800 -0.079 0.000 0.913 214 D HN 0.300 nan 8.370 nan 0.000 0.523 215 I N 2.151 122.616 120.570 -0.176 0.000 2.357 215 I HA -0.027 4.141 4.170 -0.004 0.000 0.300 215 I C 0.239 176.373 176.117 0.029 0.000 1.159 215 I CA -0.532 60.634 61.300 -0.223 0.000 1.339 215 I CB 0.126 37.941 38.000 -0.308 0.000 1.458 215 I HN -0.171 nan 8.210 nan 0.000 0.577 216 L N 7.713 129.034 121.223 0.163 0.000 2.455 216 L HA 0.099 4.436 4.340 -0.004 0.000 0.272 216 L C 0.729 177.779 176.870 0.301 0.000 1.174 216 L CA 0.403 55.378 54.840 0.226 0.000 0.869 216 L CB 0.190 42.388 42.059 0.231 0.000 1.130 216 L HN 0.562 nan 8.230 nan 0.000 0.474 217 L N 3.976 125.300 121.223 0.168 0.000 3.865 217 L HA -0.315 4.023 4.340 -0.004 0.000 0.408 217 L C 1.812 178.791 176.870 0.182 0.000 1.209 217 L CA 0.897 55.820 54.840 0.138 0.000 0.940 217 L CB -1.188 40.930 42.059 0.098 0.000 1.971 217 L HN 0.801 nan 8.230 nan 0.000 0.899 218 R N 0.613 121.229 120.500 0.194 0.000 2.091 218 R HA -0.167 4.170 4.340 -0.004 0.000 0.238 218 R C -0.585 175.813 176.300 0.165 0.000 1.136 218 R CA 2.082 58.307 56.100 0.208 0.000 0.959 218 R CB -0.381 29.977 30.300 0.096 0.000 0.856 218 R HN 0.318 nan 8.270 nan 0.000 0.437 219 P HA -0.122 nan 4.420 nan 0.000 0.215 219 P C 0.512 177.871 177.300 0.100 0.000 1.157 219 P CA 1.410 64.564 63.100 0.090 0.000 0.868 219 P CB 0.058 31.794 31.700 0.060 0.000 0.788 220 E N -0.616 119.639 120.200 0.092 0.000 2.077 220 E HA -0.127 4.221 4.350 -0.004 0.000 0.193 220 E C 2.006 178.672 176.600 0.110 0.000 0.989 220 E CA 1.000 57.448 56.400 0.079 0.000 0.800 220 E CB -1.137 28.593 29.700 0.050 0.000 0.746 220 E HN 0.193 nan 8.360 nan 0.000 0.452 221 L N 0.622 121.937 121.223 0.153 0.000 2.046 221 L HA -0.172 4.165 4.340 -0.004 0.000 0.208 221 L C 2.188 179.245 176.870 0.311 0.000 1.077 221 L CA 1.324 56.312 54.840 0.247 0.000 0.747 221 L CB -0.359 41.871 42.059 0.285 0.000 0.896 221 L HN 0.159 nan 8.230 nan 0.000 0.432 222 E N -0.296 120.041 120.200 0.229 0.000 2.152 222 E HA -0.228 4.120 4.350 -0.004 0.000 0.192 222 E C 1.963 178.658 176.600 0.157 0.000 0.983 222 E CA 0.775 57.287 56.400 0.187 0.000 0.818 222 E CB 0.104 29.902 29.700 0.163 0.000 0.758 222 E HN 0.361 nan 8.360 nan 0.000 0.467 223 E N 1.472 121.756 120.200 0.140 0.000 2.051 223 E HA -0.159 4.189 4.350 -0.004 0.000 0.192 223 E C 1.927 178.615 176.600 0.145 0.000 0.991 223 E CA 1.007 57.473 56.400 0.111 0.000 0.799 223 E CB -0.217 29.535 29.700 0.087 0.000 0.748 223 E HN 0.188 nan 8.360 nan 0.000 0.449 224 L N 0.162 121.504 121.223 0.198 0.000 2.083 224 L HA -0.099 4.239 4.340 -0.004 0.000 0.209 224 L C 2.865 179.986 176.870 0.419 0.000 1.083 224 L CA 1.512 56.516 54.840 0.274 0.000 0.752 224 L CB -0.457 41.676 42.059 0.125 0.000 0.899 224 L HN 0.169 nan 8.230 nan 0.000 0.433 225 R N 0.508 121.254 120.500 0.410 0.000 2.092 225 R HA -0.175 4.163 4.340 -0.004 0.000 0.231 225 R C 1.937 178.318 176.300 0.136 0.000 1.119 225 R CA 1.785 58.028 56.100 0.238 0.000 0.970 225 R CB -0.129 30.179 30.300 0.014 0.000 0.864 225 R HN 0.340 nan 8.270 nan 0.000 0.440 226 N N 0.231 118.998 118.700 0.111 0.000 2.084 226 N HA -0.154 4.584 4.740 -0.004 0.000 0.190 226 N C 1.151 176.660 175.510 -0.002 0.000 1.030 226 N CA 1.859 54.939 53.050 0.049 0.000 0.849 226 N CB 0.129 38.642 38.487 0.044 0.000 1.012 226 N HN 0.378 nan 8.380 nan 0.000 0.423 227 E N -1.490 118.687 120.200 -0.038 0.000 2.318 227 E HA -0.007 4.341 4.350 -0.004 0.000 0.193 227 E C -0.075 176.210 176.600 -0.524 0.000 0.998 227 E CA 0.658 56.891 56.400 -0.277 0.000 0.859 227 E CB 0.261 29.751 29.700 -0.350 0.000 0.812 227 E HN 0.558 nan 8.360 nan 0.000 0.492 228 H N -0.970 118.158 119.070 0.095 0.000 2.716 228 H HA 0.173 4.727 4.556 -0.004 0.000 0.230 228 H C 0.837 176.233 175.328 0.114 0.000 1.401 228 H CA -0.155 55.951 56.048 0.097 0.000 1.168 228 H CB 0.820 30.638 29.762 0.094 0.000 1.935 228 H HN -0.085 nan 8.280 nan 0.000 0.538 229 S N 0.688 116.465 115.700 0.129 0.000 2.374 229 S HA -0.237 4.231 4.470 -0.004 0.000 0.227 229 S C 2.358 176.995 174.600 0.062 0.000 1.037 229 S CA 2.046 60.290 58.200 0.074 0.000 1.024 229 S CB -0.089 63.130 63.200 0.031 0.000 0.861 229 S HN 0.661 nan 8.310 nan 0.000 0.456 230 S N 0.619 116.368 115.700 0.081 0.000 2.419 230 S HA 0.036 4.504 4.470 -0.004 0.000 0.233 230 S C 1.669 176.314 174.600 0.074 0.000 1.016 230 S CA 0.602 58.843 58.200 0.068 0.000 0.974 230 S CB -0.376 62.872 63.200 0.081 0.000 0.786 230 S HN 0.634 nan 8.310 nan 0.000 0.492 231 R N -0.549 120.024 120.500 0.121 0.000 2.472 231 R HA 0.396 4.734 4.340 -0.004 0.000 0.279 231 R C -1.034 175.355 176.300 0.148 0.000 0.953 231 R CA -0.156 56.009 56.100 0.109 0.000 1.088 231 R CB 0.501 30.864 30.300 0.106 0.000 1.197 231 R HN 0.426 nan 8.270 nan 0.000 0.536 232 F N 1.662 121.568 119.950 -0.074 0.000 2.730 232 F HA 0.381 4.906 4.527 -0.004 0.000 0.335 232 F C -1.394 174.328 175.800 -0.130 0.000 1.212 232 F CA -1.428 56.510 58.000 -0.103 0.000 1.016 232 F CB 0.969 39.953 39.000 -0.027 0.000 1.290 232 F HN -0.349 nan 8.300 nan 0.000 0.495 233 K N 6.266 126.397 120.400 -0.448 0.000 2.159 233 K HA 0.674 4.992 4.320 -0.004 0.000 0.266 233 K C -1.473 174.781 176.600 -0.577 0.000 0.975 233 K CA -0.858 55.140 56.287 -0.481 0.000 0.865 233 K CB 2.354 34.600 32.500 -0.422 0.000 1.087 233 K HN 0.710 nan 8.250 nan 0.000 0.446 234 L N 2.482 123.415 121.223 -0.482 0.000 2.409 234 L HA 0.592 4.930 4.340 -0.004 0.000 0.272 234 L C -1.835 174.920 176.870 -0.192 0.000 0.980 234 L CA -0.331 54.229 54.840 -0.467 0.000 0.826 234 L CB 1.541 43.155 42.059 -0.743 0.000 1.268 234 L HN 0.715 nan 8.230 nan 0.000 0.407 235 W N 5.293 126.294 121.300 -0.498 0.000 3.127 235 W HA 0.461 5.119 4.660 -0.004 0.000 0.330 235 W C -1.945 174.267 176.519 -0.510 0.000 1.187 235 W CA -0.554 56.483 57.345 -0.512 0.000 1.198 235 W CB 2.121 31.209 29.460 -0.619 0.000 1.408 235 W HN 0.459 nan 8.180 nan 0.000 0.529 236 Y N 1.536 121.344 120.300 -0.821 0.000 2.562 236 Y HA 0.596 5.144 4.550 -0.004 0.000 0.343 236 Y C 0.313 176.161 175.900 -0.085 0.000 1.025 236 Y CA -0.799 57.062 58.100 -0.398 0.000 1.082 236 Y CB 2.280 40.396 38.460 -0.574 0.000 1.264 236 Y HN 0.145 nan 8.280 nan 0.000 0.478 237 T N 1.808 116.539 114.554 0.296 0.000 2.993 237 T HA 0.680 5.027 4.350 -0.004 0.000 0.312 237 T C -1.826 172.986 174.700 0.186 0.000 1.115 237 T CA -0.634 61.664 62.100 0.330 0.000 1.027 237 T CB 0.638 69.698 68.868 0.319 0.000 1.116 237 T HN 0.678 nan 8.240 nan 0.000 0.464 238 V N 2.230 122.207 119.914 0.105 0.000 2.823 238 V HA 0.630 4.747 4.120 -0.004 0.000 0.312 238 V C 0.626 176.667 176.094 -0.088 0.000 1.072 238 V CA -0.753 61.486 62.300 -0.103 0.000 0.937 238 V CB 2.088 33.657 31.823 -0.423 0.000 1.013 238 V HN 0.783 nan 8.190 nan 0.000 0.430 239 D N 1.465 121.817 120.400 -0.079 0.000 2.084 239 D HA -0.048 4.589 4.640 -0.004 0.000 0.196 239 D C 0.534 176.754 176.300 -0.133 0.000 0.985 239 D CA 1.650 55.594 54.000 -0.093 0.000 0.826 239 D CB 0.121 40.897 40.800 -0.040 0.000 0.978 239 D HN 0.711 nan 8.370 nan 0.000 0.456 240 K N 1.126 121.432 120.400 -0.157 0.000 2.263 240 K HA 0.662 4.980 4.320 -0.004 0.000 0.272 240 K C -0.636 175.796 176.600 -0.280 0.000 1.033 240 K CA -0.599 55.587 56.287 -0.169 0.000 0.884 240 K CB 2.304 34.725 32.500 -0.133 0.000 1.107 240 K HN -0.138 nan 8.250 nan 0.000 0.460 241 A N 5.346 128.005 122.820 -0.268 0.000 2.290 241 A HA 0.509 4.826 4.320 -0.004 0.000 0.310 241 A C -1.838 175.592 177.584 -0.257 0.000 1.202 241 A CA -1.319 50.469 52.037 -0.414 0.000 0.837 241 A CB 0.065 18.908 19.000 -0.261 0.000 1.139 241 A HN 0.604 nan 8.150 nan 0.000 0.509 242 P HA 0.143 nan 4.420 nan 0.000 0.274 242 P C -0.210 177.096 177.300 0.011 0.000 1.260 242 P CA -0.310 62.725 63.100 -0.108 0.000 0.793 242 P CB 0.765 32.408 31.700 -0.095 0.000 1.048 243 D N -0.354 120.063 120.400 0.029 0.000 2.144 243 D HA -0.045 4.592 4.640 -0.004 0.000 0.200 243 D C 0.735 177.097 176.300 0.103 0.000 0.978 243 D CA 1.170 55.204 54.000 0.056 0.000 0.833 243 D CB -0.081 40.738 40.800 0.032 0.000 0.961 243 D HN 0.431 nan 8.370 nan 0.000 0.470 244 A N 0.891 123.783 122.820 0.119 0.000 2.478 244 A HA 0.306 4.624 4.320 -0.004 0.000 0.327 244 A C -0.951 176.799 177.584 0.277 0.000 1.431 244 A CA -0.477 51.642 52.037 0.137 0.000 1.014 244 A CB -0.121 18.934 19.000 0.092 0.000 1.143 244 A HN 0.291 nan 8.150 nan 0.000 0.532 245 W N 3.133 124.424 121.300 -0.015 0.000 3.211 245 W HA 0.269 4.927 4.660 -0.004 0.000 0.335 245 W C -1.465 175.029 176.519 -0.042 0.000 1.113 245 W CA -0.585 56.755 57.345 -0.007 0.000 1.235 245 W CB 1.979 31.447 29.460 0.013 0.000 1.365 245 W HN 0.707 nan 8.180 nan 0.000 0.476 246 D N 3.764 123.757 120.400 -0.679 0.000 2.369 246 D HA 0.052 4.690 4.640 -0.004 0.000 0.211 246 D C -0.060 175.620 176.300 -1.032 0.000 1.077 246 D CA 0.671 54.220 54.000 -0.752 0.000 0.842 246 D CB 0.616 40.908 40.800 -0.847 0.000 0.947 246 D HN 0.194 nan 8.370 nan 0.000 0.509 247 Y N 0.300 119.896 120.300 -1.172 0.000 2.943 247 Y HA 0.344 4.892 4.550 -0.004 0.000 0.335 247 Y C 1.211 177.117 175.900 0.011 0.000 1.266 247 Y CA -0.931 56.683 58.100 -0.810 0.000 1.123 247 Y CB 0.227 37.947 38.460 -1.233 0.000 1.406 247 Y HN -0.397 nan 8.280 nan 0.000 0.707 248 S N -0.101 115.916 115.700 0.528 0.000 2.672 248 S HA 0.353 4.821 4.470 -0.004 0.000 0.276 248 S C -0.992 173.927 174.600 0.532 0.000 1.207 248 S CA -0.839 57.699 58.200 0.565 0.000 1.002 248 S CB 1.239 64.795 63.200 0.592 0.000 0.998 248 S HN 0.439 nan 8.310 nan 0.000 0.542 249 Q N -0.024 119.981 119.800 0.342 0.000 2.356 249 Q HA 0.573 4.911 4.340 -0.004 0.000 0.270 249 Q C -0.410 175.663 176.000 0.123 0.000 1.058 249 Q CA -0.243 55.676 55.803 0.193 0.000 0.802 249 Q CB 1.396 30.211 28.738 0.129 0.000 1.303 249 Q HN 1.033 nan 8.270 nan 0.000 0.444 250 G N 1.585 110.415 108.800 0.051 0.000 2.497 250 G HA2 -0.093 3.865 3.960 -0.004 0.000 0.686 250 G HA3 -0.093 3.865 3.960 -0.004 0.000 0.686 250 G C -1.157 173.816 174.900 0.122 0.000 1.288 250 G CA -0.869 44.218 45.100 -0.022 0.000 0.899 250 G HN 0.410 nan 8.290 nan 0.000 0.608 251 F N -0.223 119.783 119.950 0.093 0.000 2.539 251 F HA 0.388 4.913 4.527 -0.003 0.000 0.340 251 F C 1.730 177.604 175.800 0.123 0.000 1.185 251 F CA -0.597 57.463 58.000 0.101 0.000 1.333 251 F CB 0.321 39.376 39.000 0.093 0.000 1.152 251 F HN 0.351 nan 8.300 nan 0.000 0.602 252 V N 3.284 123.397 119.914 0.333 0.000 2.694 252 V HA 0.023 4.140 4.120 -0.004 0.000 0.306 252 V C 0.176 176.400 176.094 0.218 0.000 1.054 252 V CA 0.079 62.524 62.300 0.242 0.000 1.161 252 V CB -0.065 31.869 31.823 0.185 0.000 0.916 252 V HN 0.919 nan 8.190 nan 0.000 0.490 253 N N 2.319 121.132 118.700 0.189 0.000 3.102 253 N HA 0.244 4.982 4.740 -0.004 0.000 0.299 253 N C 0.603 176.187 175.510 0.124 0.000 1.482 253 N CA -0.644 52.499 53.050 0.156 0.000 0.785 253 N CB 0.967 39.545 38.487 0.152 0.000 1.680 253 N HN 0.452 nan 8.380 nan 0.000 0.594 254 E N -0.085 120.177 120.200 0.102 0.000 2.038 254 E HA -0.288 4.060 4.350 -0.004 0.000 0.195 254 E C 1.183 177.825 176.600 0.071 0.000 1.000 254 E CA 1.576 58.024 56.400 0.081 0.000 0.803 254 E CB -0.066 29.673 29.700 0.065 0.000 0.750 254 E HN 0.716 nan 8.360 nan 0.000 0.448 255 E N -0.051 120.190 120.200 0.069 0.000 2.070 255 E HA -0.254 4.094 4.350 -0.004 0.000 0.197 255 E C 2.160 178.791 176.600 0.051 0.000 1.004 255 E CA 1.648 58.077 56.400 0.048 0.000 0.805 255 E CB -0.094 29.640 29.700 0.057 0.000 0.744 255 E HN 0.335 nan 8.360 nan 0.000 0.451 256 M N 0.311 119.982 119.600 0.119 0.000 2.159 256 M HA -0.181 4.297 4.480 -0.004 0.000 0.263 256 M C 2.210 178.595 176.300 0.141 0.000 1.063 256 M CA 0.979 56.392 55.300 0.188 0.000 1.110 256 M CB -0.140 32.616 32.600 0.261 0.000 1.374 256 M HN 0.235 nan 8.290 nan 0.000 0.411 257 I N -0.019 120.613 120.570 0.104 0.000 2.142 257 I HA -0.278 3.890 4.170 -0.004 0.000 0.240 257 I C 2.394 178.536 176.117 0.042 0.000 1.078 257 I CA 1.718 63.065 61.300 0.077 0.000 1.343 257 I CB -1.106 36.942 38.000 0.080 0.000 1.046 257 I HN 0.346 nan 8.210 nan 0.000 0.405 258 R N 0.679 121.191 120.500 0.020 0.000 2.083 258 R HA -0.177 4.161 4.340 -0.004 0.000 0.237 258 R C 1.801 178.034 176.300 -0.112 0.000 1.137 258 R CA 1.692 57.778 56.100 -0.024 0.000 0.951 258 R CB -0.210 30.072 30.300 -0.029 0.000 0.851 258 R HN 0.414 nan 8.270 nan 0.000 0.434 259 D N -1.104 119.174 120.400 -0.205 0.000 2.277 259 D HA -0.056 4.582 4.640 -0.004 0.000 0.208 259 D C 1.154 177.014 176.300 -0.734 0.000 0.962 259 D CA 1.117 54.818 54.000 -0.498 0.000 0.865 259 D CB 0.149 40.539 40.800 -0.682 0.000 0.939 259 D HN 0.405 nan 8.370 nan 0.000 0.510 260 H N -1.071 117.950 119.070 -0.082 0.000 3.233 260 H HA 0.307 4.860 4.556 -0.004 0.000 0.263 260 H C 0.351 175.738 175.328 0.098 0.000 1.168 260 H CA -0.067 55.972 56.048 -0.015 0.000 1.159 260 H CB 1.690 31.422 29.762 -0.050 0.000 1.593 260 H HN 0.016 nan 8.280 nan 0.000 0.580 261 L N 2.802 124.067 121.223 0.070 0.000 2.333 261 L HA 0.394 4.732 4.340 -0.004 0.000 0.269 261 L C -2.115 174.590 176.870 -0.276 0.000 1.010 261 L CA -2.009 52.801 54.840 -0.049 0.000 0.818 261 L CB 2.176 44.199 42.059 -0.060 0.000 1.306 261 L HN -0.115 nan 8.230 nan 0.000 0.430 262 P HA 0.124 nan 4.420 nan 0.000 0.269 262 P C -2.680 174.553 177.300 -0.112 0.000 1.215 262 P CA -1.041 61.722 63.100 -0.561 0.000 0.780 262 P CB -0.206 31.101 31.700 -0.655 0.000 0.898 263 P HA 0.271 nan 4.420 nan 0.000 0.274 263 P C -2.550 174.715 177.300 -0.058 0.000 1.231 263 P CA -1.825 61.250 63.100 -0.041 0.000 0.790 263 P CB -0.999 30.659 31.700 -0.071 0.000 0.951 264 P HA 0.306 nan 4.420 nan 0.000 0.267 264 P C 0.160 177.379 177.300 -0.135 0.000 1.200 264 P CA 0.824 63.708 63.100 -0.361 0.000 0.772 264 P CB 0.056 31.428 31.700 -0.547 0.000 0.855 265 G N 0.977 109.735 108.800 -0.069 0.000 2.340 265 G HA2 0.004 3.962 3.960 -0.004 0.000 0.300 265 G HA3 0.004 3.962 3.960 -0.004 0.000 0.300 265 G C 0.244 175.143 174.900 -0.001 0.000 1.488 265 G CA -0.497 44.584 45.100 -0.032 0.000 0.878 265 G HN 0.416 nan 8.290 nan 0.000 0.618 266 E N -0.396 119.806 120.200 0.004 0.000 2.160 266 E HA -0.149 4.198 4.350 -0.004 0.000 0.195 266 E C 1.691 178.310 176.600 0.031 0.000 0.991 266 E CA 1.706 58.116 56.400 0.016 0.000 0.810 266 E CB 0.068 29.777 29.700 0.016 0.000 0.742 266 E HN 0.638 nan 8.360 nan 0.000 0.466 267 E N -0.307 119.913 120.200 0.034 0.000 2.516 267 E HA -0.008 4.339 4.350 -0.004 0.000 0.199 267 E C -0.205 176.430 176.600 0.058 0.000 1.069 267 E CA 0.351 56.783 56.400 0.053 0.000 0.876 267 E CB 0.434 30.165 29.700 0.052 0.000 0.843 267 E HN -0.013 nan 8.360 nan 0.000 0.530 268 T N 1.075 115.653 114.554 0.041 0.000 2.807 268 T HA 0.466 4.813 4.350 -0.004 0.000 0.279 268 T C -1.079 173.632 174.700 0.019 0.000 0.993 268 T CA -0.625 61.498 62.100 0.038 0.000 0.970 268 T CB 1.431 70.331 68.868 0.053 0.000 0.950 268 T HN -0.076 nan 8.240 nan 0.000 0.441 269 L N 4.718 125.921 121.223 -0.033 0.000 2.385 269 L HA 0.675 5.013 4.340 -0.004 0.000 0.273 269 L C -1.511 175.285 176.870 -0.124 0.000 0.990 269 L CA -0.741 54.030 54.840 -0.115 0.000 0.821 269 L CB 1.200 43.087 42.059 -0.287 0.000 1.279 269 L HN 0.459 nan 8.230 nan 0.000 0.412 270 I N 5.609 126.109 120.570 -0.117 0.000 2.377 270 I HA 0.382 4.550 4.170 -0.004 0.000 0.293 270 I C -0.575 175.492 176.117 -0.082 0.000 0.987 270 I CA -0.575 60.653 61.300 -0.119 0.000 1.185 270 I CB 1.448 39.337 38.000 -0.183 0.000 1.341 270 I HN 0.456 nan 8.210 nan 0.000 0.455 271 L N 7.052 128.257 121.223 -0.030 0.000 2.334 271 L HA 0.617 4.955 4.340 -0.004 0.000 0.276 271 L C -0.130 176.796 176.870 0.093 0.000 1.014 271 L CA -0.245 54.619 54.840 0.039 0.000 0.815 271 L CB 1.634 43.784 42.059 0.153 0.000 1.268 271 L HN 0.479 nan 8.230 nan 0.000 0.428 272 M N 2.707 122.366 119.600 0.099 0.000 2.501 272 M HA 0.552 5.030 4.480 -0.004 0.000 0.293 272 M C -1.461 174.953 176.300 0.190 0.000 1.192 272 M CA -0.409 54.955 55.300 0.106 0.000 0.886 272 M CB 2.501 35.102 32.600 0.001 0.000 1.710 272 M HN 0.582 nan 8.290 nan 0.000 0.457 273 C N 2.064 121.459 119.300 0.159 0.000 2.924 273 C HA 0.878 5.336 4.460 -0.004 0.000 0.400 273 C C -0.474 174.563 174.990 0.078 0.000 1.032 273 C CA 0.236 59.332 59.018 0.131 0.000 1.236 273 C CB 0.570 28.407 27.740 0.161 0.000 1.660 273 C HN 1.142 nan 8.230 nan 0.000 0.510 274 G N 5.328 114.151 108.800 0.039 0.000 2.342 274 G HA2 0.612 4.570 3.960 -0.004 0.000 0.297 274 G HA3 0.612 4.570 3.960 -0.004 0.000 0.297 274 G C -3.325 171.574 174.900 -0.000 0.000 1.313 274 G CA -0.466 44.658 45.100 0.039 0.000 0.830 274 G HN 0.588 nan 8.290 nan 0.000 0.506 275 P HA 0.221 nan 4.420 nan 0.000 0.265 275 P C -2.119 175.158 177.300 -0.039 0.000 1.193 275 P CA -0.737 62.346 63.100 -0.027 0.000 0.765 275 P CB 1.279 32.967 31.700 -0.020 0.000 0.823 276 P HA -0.170 nan 4.420 nan 0.000 0.217 276 P C -1.247 176.007 177.300 -0.078 0.000 1.158 276 P CA 2.510 65.568 63.100 -0.070 0.000 0.887 276 P CB -1.563 30.105 31.700 -0.054 0.000 0.792 277 P HA -0.119 nan 4.420 nan 0.000 0.220 277 P C 1.718 179.053 177.300 0.058 0.000 1.148 277 P CA 1.313 64.495 63.100 0.137 0.000 0.803 277 P CB -0.471 31.321 31.700 0.152 0.000 0.782 278 M N -1.135 118.436 119.600 -0.048 0.000 2.123 278 M HA -0.106 4.372 4.480 -0.004 0.000 0.263 278 M C 1.512 177.777 176.300 -0.059 0.000 1.069 278 M CA 1.843 57.096 55.300 -0.078 0.000 1.133 278 M CB -0.283 32.285 32.600 -0.053 0.000 1.356 278 M HN -0.216 nan 8.290 nan 0.000 0.415 279 I N 0.362 120.884 120.570 -0.079 0.000 2.252 279 I HA -0.250 3.918 4.170 -0.004 0.000 0.245 279 I C 2.402 178.424 176.117 -0.160 0.000 1.102 279 I CA 1.536 62.778 61.300 -0.097 0.000 1.385 279 I CB -1.670 36.266 38.000 -0.107 0.000 1.064 279 I HN 0.540 nan 8.210 nan 0.000 0.414 280 Q N 0.242 119.873 119.800 -0.281 0.000 2.083 280 Q HA -0.142 4.195 4.340 -0.004 0.000 0.198 280 Q C 2.077 177.756 176.000 -0.535 0.000 0.969 280 Q CA 1.692 57.193 55.803 -0.503 0.000 0.838 280 Q CB 0.090 28.330 28.738 -0.829 0.000 0.900 280 Q HN 0.392 nan 8.270 nan 0.000 0.436 281 F N -1.413 118.505 119.950 -0.052 0.000 2.559 281 F HA 0.328 4.853 4.527 -0.003 0.000 0.286 281 F C 1.919 177.703 175.800 -0.026 0.000 1.108 281 F CA 0.549 58.525 58.000 -0.040 0.000 1.436 281 F CB -0.124 38.843 39.000 -0.055 0.000 1.130 281 F HN 0.094 nan 8.300 nan 0.000 0.584 282 A N -1.587 121.300 122.820 0.111 0.000 2.063 282 A HA 0.089 4.407 4.320 -0.004 0.000 0.211 282 A C 1.816 179.442 177.584 0.071 0.000 1.177 282 A CA 0.886 52.977 52.037 0.090 0.000 0.759 282 A CB -1.030 17.995 19.000 0.042 0.000 0.857 282 A HN 0.395 nan 8.150 nan 0.000 0.468 283 C N -0.955 118.363 119.300 0.029 0.000 2.664 283 C HA 0.236 4.694 4.460 -0.004 0.000 0.285 283 C C 2.482 177.478 174.990 0.010 0.000 1.386 283 C CA 0.448 59.479 59.018 0.021 0.000 1.753 283 C CB -1.269 26.471 27.740 -0.001 0.000 2.115 283 C HN 0.570 nan 8.230 nan 0.000 0.577 284 L N 2.211 123.422 121.223 -0.020 0.000 1.971 284 L HA -0.128 4.210 4.340 -0.004 0.000 0.215 284 L C -0.069 176.806 176.870 0.009 0.000 1.072 284 L CA 2.113 56.941 54.840 -0.020 0.000 0.758 284 L CB -2.445 39.579 42.059 -0.058 0.000 0.889 284 L HN 0.276 nan 8.230 nan 0.000 0.433 285 P HA -0.172 nan 4.420 nan 0.000 0.216 285 P C 0.942 178.272 177.300 0.051 0.000 1.153 285 P CA 1.625 64.749 63.100 0.039 0.000 0.858 285 P CB -0.195 31.542 31.700 0.062 0.000 0.789 286 N N -0.251 118.485 118.700 0.061 0.000 2.216 286 N HA -0.011 4.726 4.740 -0.004 0.000 0.183 286 N C 2.070 177.627 175.510 0.079 0.000 1.017 286 N CA 0.756 53.849 53.050 0.071 0.000 0.861 286 N CB -0.698 37.839 38.487 0.083 0.000 0.986 286 N HN 0.211 nan 8.380 nan 0.000 0.428 287 L N 0.980 122.248 121.223 0.074 0.000 2.093 287 L HA -0.149 4.189 4.340 -0.004 0.000 0.208 287 L C 2.448 179.392 176.870 0.122 0.000 1.085 287 L CA 1.032 55.942 54.840 0.116 0.000 0.755 287 L CB -0.259 41.835 42.059 0.059 0.000 0.904 287 L HN 0.092 nan 8.230 nan 0.000 0.435 288 E N 0.640 120.881 120.200 0.068 0.000 2.051 288 E HA -0.213 4.135 4.350 -0.004 0.000 0.192 288 E C 2.268 178.888 176.600 0.035 0.000 0.991 288 E CA 1.437 57.864 56.400 0.044 0.000 0.799 288 E CB -0.024 29.693 29.700 0.027 0.000 0.748 288 E HN 0.174 nan 8.360 nan 0.000 0.449 289 R N -0.393 120.131 120.500 0.040 0.000 2.091 289 R HA -0.101 4.236 4.340 -0.004 0.000 0.238 289 R C 2.334 178.647 176.300 0.022 0.000 1.136 289 R CA 1.541 57.660 56.100 0.031 0.000 0.959 289 R CB -0.436 29.887 30.300 0.039 0.000 0.856 289 R HN 0.154 nan 8.270 nan 0.000 0.437 290 V N -0.679 119.261 119.914 0.043 0.000 2.759 290 V HA -0.034 4.084 4.120 -0.004 0.000 0.256 290 V C 1.413 177.469 176.094 -0.063 0.000 1.080 290 V CA 1.612 63.926 62.300 0.023 0.000 1.101 290 V CB 0.064 31.953 31.823 0.109 0.000 0.698 290 V HN 0.766 nan 8.190 nan 0.000 0.477 291 G N -0.750 108.016 108.800 -0.057 0.000 2.154 291 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.186 291 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.186 291 G C -0.146 174.631 174.900 -0.205 0.000 1.000 291 G CA -0.217 44.806 45.100 -0.129 0.000 0.664 291 G HN 0.613 nan 8.290 nan 0.000 0.513 292 H N 2.249 121.309 119.070 -0.018 0.000 2.761 292 H HA 0.429 4.982 4.556 -0.004 0.000 0.284 292 H C -1.763 173.553 175.328 -0.019 0.000 1.105 292 H CA -0.908 55.126 56.048 -0.022 0.000 1.352 292 H CB 1.320 31.068 29.762 -0.024 0.000 1.423 292 H HN 0.226 nan 8.280 nan 0.000 0.464 293 P HA -0.021 nan 4.420 nan 0.000 0.272 293 P C 0.346 177.666 177.300 0.033 0.000 1.230 293 P CA -0.548 62.570 63.100 0.029 0.000 0.788 293 P CB 1.501 33.206 31.700 0.008 0.000 0.949 294 K N 1.730 122.140 120.400 0.015 0.000 2.152 294 K HA -0.168 4.150 4.320 -0.004 0.000 0.206 294 K C 1.404 178.009 176.600 0.008 0.000 1.048 294 K CA 1.432 57.721 56.287 0.005 0.000 0.933 294 K CB -0.444 32.052 32.500 -0.007 0.000 0.721 294 K HN 0.415 nan 8.250 nan 0.000 0.447 295 E N 1.636 121.843 120.200 0.011 0.000 2.515 295 E HA -0.152 4.196 4.350 -0.004 0.000 0.201 295 E C 0.854 177.462 176.600 0.013 0.000 1.071 295 E CA 0.667 57.075 56.400 0.014 0.000 0.880 295 E CB 0.009 29.715 29.700 0.011 0.000 0.828 295 E HN 0.447 nan 8.360 nan 0.000 0.540 296 R N -0.174 120.336 120.500 0.016 0.000 2.596 296 R HA 0.286 4.624 4.340 -0.004 0.000 0.369 296 R C -0.596 175.703 176.300 -0.002 0.000 1.042 296 R CA -0.211 55.894 56.100 0.008 0.000 1.120 296 R CB 0.720 31.039 30.300 0.032 0.000 1.353 296 R HN 0.040 nan 8.270 nan 0.000 0.564 297 C N 0.874 120.177 119.300 0.004 0.000 2.369 297 C HA 0.521 4.979 4.460 -0.004 0.000 0.322 297 C C -0.673 174.326 174.990 0.015 0.000 1.258 297 C CA -1.044 57.966 59.018 -0.013 0.000 1.487 297 C CB 0.456 28.181 27.740 -0.025 0.000 2.165 297 C HN 0.333 nan 8.230 nan 0.000 0.483 298 F N 1.967 121.805 119.950 -0.187 0.000 2.520 298 F HA 0.624 5.149 4.527 -0.005 0.000 0.322 298 F C 0.052 175.694 175.800 -0.264 0.000 1.103 298 F CA 0.049 57.905 58.000 -0.240 0.000 0.926 298 F CB 1.633 40.430 39.000 -0.338 0.000 1.154 298 F HN 0.498 nan 8.300 nan 0.000 0.453 299 T N 6.936 120.880 114.554 -1.016 0.000 2.772 299 T HA 0.392 4.740 4.350 -0.004 0.000 0.288 299 T C -0.210 173.978 174.700 -0.854 0.000 0.994 299 T CA -0.181 61.518 62.100 -0.668 0.000 0.951 299 T CB 0.162 68.794 68.868 -0.394 0.000 0.933 299 T HN 0.320 nan 8.240 nan 0.000 0.447 300 F N 0.000 119.756 119.950 -0.324 0.000 2.286 300 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 300 F CA 0.000 57.934 58.000 -0.110 0.000 1.383 300 F CB 0.000 39.026 39.000 0.043 0.000 1.145 300 F HN 0.000 nan 8.300 nan 0.000 0.574