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 2jbp_1_C DATA FIRST_RESID 46 DATA SEQUENCE FHVKSGLQIK KNAIIDDYKV TSQVLGLGIN GKVLQIFNKR TQEKFALKML DATA SEQUENCE QDCPKARREV ELHWRASQCP HIVRIVDVYE NLYAGRKCLL IVMECLDGGE DATA SEQUENCE LFSRIQDRGX XAFTEREASE IMKSIGEAIQ YLHSINIAHR DVKPENLLYT DATA SEQUENCE SKRPNAILKL TDFGFAKETT XXXXXXXXXX XPYYVAPEVL GPEKYDKSCD DATA SEQUENCE MWSLGVIMYI LLCGYPPFYX XXXXXXXPGM KTRIRMGQYE FPNPEWSEVS DATA SEQUENCE EEVKMLIRNL LKTEPTQRMT ITEFMNHPWI MQSTKVPQTP LHTSRVLKED DATA SEQUENCE KERWE 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 46 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.883 175.800 0.139 0.000 0.967 46 F CA 0.000 58.065 58.000 0.109 0.000 1.383 46 F CB 0.000 39.036 39.000 0.060 0.000 1.145 47 H N 5.359 124.197 119.070 -0.386 0.000 2.551 47 H HA 0.755 5.311 4.556 -0.000 0.000 0.321 47 H C -1.435 173.676 175.328 -0.362 0.000 1.028 47 H CA -0.613 55.227 56.048 -0.347 0.000 1.215 47 H CB 1.125 30.801 29.762 -0.145 0.000 1.414 47 H HN 0.503 nan 8.280 nan 0.000 0.480 48 V N 1.692 121.277 119.914 -0.549 0.000 2.680 48 V HA 0.635 4.755 4.120 -0.000 0.000 0.309 48 V C -0.801 175.156 176.094 -0.230 0.000 1.052 48 V CA -0.967 61.068 62.300 -0.443 0.000 0.908 48 V CB 2.199 33.784 31.823 -0.396 0.000 1.001 48 V HN 0.616 nan 8.190 nan 0.000 0.431 49 K N 2.205 122.512 120.400 -0.155 0.000 2.258 49 K HA 0.621 4.941 4.320 -0.000 0.000 0.236 49 K C 0.048 176.659 176.600 0.018 0.000 1.008 49 K CA -0.657 55.598 56.287 -0.054 0.000 0.869 49 K CB 2.023 34.492 32.500 -0.052 0.000 1.171 49 K HN 0.826 nan 8.250 nan 0.000 0.447 50 S N -0.164 115.588 115.700 0.087 0.000 2.589 50 S HA 0.336 4.806 4.470 -0.000 0.000 0.265 50 S C 0.532 175.286 174.600 0.257 0.000 1.342 50 S CA -0.427 57.856 58.200 0.139 0.000 1.005 50 S CB 0.724 64.016 63.200 0.153 0.000 0.909 50 S HN 0.667 nan 8.310 nan 0.000 0.555 51 G N -0.314 108.578 108.800 0.153 0.000 2.531 51 G HA2 0.548 4.508 3.960 -0.000 0.000 0.313 51 G HA3 0.548 4.508 3.960 -0.000 0.000 0.313 51 G C -1.131 173.679 174.900 -0.149 0.000 1.238 51 G CA -0.652 44.524 45.100 0.128 0.000 0.994 51 G HN 0.517 nan 8.290 nan 0.000 0.493 52 L N -0.114 120.807 121.223 -0.503 0.000 2.281 52 L HA 0.485 4.825 4.340 -0.000 0.000 0.285 52 L C -0.045 176.469 176.870 -0.595 0.000 1.074 52 L CA -0.584 53.598 54.840 -1.096 0.000 0.817 52 L CB 1.468 42.730 42.059 -1.329 0.000 1.168 52 L HN 0.423 nan 8.230 nan 0.000 0.434 53 Q N 5.290 124.767 119.800 -0.538 0.000 2.466 53 Q HA 0.374 4.714 4.340 -0.000 0.000 0.242 53 Q C -0.984 174.813 176.000 -0.337 0.000 1.046 53 Q CA -0.397 55.204 55.803 -0.337 0.000 0.841 53 Q CB 0.322 28.911 28.738 -0.248 0.000 1.193 53 Q HN 0.558 nan 8.270 nan 0.000 0.508 54 I N 3.676 124.076 120.570 -0.284 0.000 2.533 54 I HA 0.064 4.234 4.170 -0.000 0.000 0.284 54 I C 0.578 176.550 176.117 -0.243 0.000 1.109 54 I CA 0.227 61.372 61.300 -0.259 0.000 1.412 54 I CB 0.321 38.213 38.000 -0.180 0.000 1.396 54 I HN 0.530 nan 8.210 nan 0.000 0.543 55 K N 6.451 126.643 120.400 -0.346 0.000 2.249 55 K HA 0.175 4.495 4.320 -0.000 0.000 0.280 55 K C 0.721 177.242 176.600 -0.132 0.000 1.033 55 K CA -0.579 55.507 56.287 -0.335 0.000 0.946 55 K CB 1.469 33.524 32.500 -0.742 0.000 1.005 55 K HN 0.326 nan 8.250 nan 0.000 0.469 56 K N 1.251 121.628 120.400 -0.038 0.000 2.354 56 K HA 0.020 4.340 4.320 -0.000 0.000 0.194 56 K C 0.438 177.096 176.600 0.096 0.000 1.038 56 K CA 0.177 56.486 56.287 0.036 0.000 1.052 56 K CB -0.012 32.491 32.500 0.006 0.000 0.861 56 K HN 0.684 nan 8.250 nan 0.000 0.535 57 N N 1.763 120.536 118.700 0.121 0.000 2.453 57 N HA 0.042 4.782 4.740 -0.000 0.000 0.253 57 N C -0.048 175.555 175.510 0.156 0.000 1.252 57 N CA 0.010 53.133 53.050 0.123 0.000 0.917 57 N CB 0.670 39.225 38.487 0.113 0.000 1.117 57 N HN -0.095 nan 8.380 nan 0.000 0.442 58 A N 1.530 124.394 122.820 0.073 0.000 2.561 58 A HA -0.027 4.293 4.320 -0.000 0.000 0.234 58 A C 1.436 178.991 177.584 -0.048 0.000 1.055 58 A CA -0.370 51.679 52.037 0.020 0.000 0.756 58 A CB -0.297 18.708 19.000 0.009 0.000 0.986 58 A HN 0.897 nan 8.150 nan 0.000 0.505 59 I N 2.749 123.201 120.570 -0.196 0.000 2.830 59 I HA -0.146 4.024 4.170 -0.000 0.000 0.263 59 I C 1.700 177.696 176.117 -0.201 0.000 1.230 59 I CA 1.353 62.358 61.300 -0.493 0.000 1.480 59 I CB -0.127 37.472 38.000 -0.668 0.000 1.095 59 I HN 0.802 nan 8.210 nan 0.000 0.455 60 I N -2.243 118.265 120.570 -0.104 0.000 2.761 60 I HA -0.127 4.043 4.170 -0.000 0.000 0.261 60 I C 1.457 177.559 176.117 -0.026 0.000 1.198 60 I CA 0.765 62.041 61.300 -0.039 0.000 1.482 60 I CB -0.972 37.012 38.000 -0.026 0.000 1.100 60 I HN 0.048 nan 8.210 nan 0.000 0.445 61 D N 2.257 122.640 120.400 -0.029 0.000 2.254 61 D HA -0.208 4.432 4.640 -0.000 0.000 0.201 61 D C 1.344 177.611 176.300 -0.054 0.000 0.998 61 D CA 1.610 55.597 54.000 -0.021 0.000 0.885 61 D CB -0.109 40.693 40.800 0.003 0.000 0.915 61 D HN 0.538 nan 8.370 nan 0.000 0.460 62 D N -2.395 117.948 120.400 -0.095 0.000 2.457 62 D HA 0.069 4.709 4.640 -0.000 0.000 0.254 62 D C -0.240 175.782 176.300 -0.463 0.000 1.097 62 D CA 0.109 53.948 54.000 -0.269 0.000 0.870 62 D CB 0.693 41.320 40.800 -0.288 0.000 1.253 62 D HN 0.192 nan 8.370 nan 0.000 0.500 63 Y N 0.335 120.611 120.300 -0.040 0.000 2.512 63 Y HA 0.360 4.910 4.550 -0.000 0.000 0.348 63 Y C 0.045 175.957 175.900 0.020 0.000 0.990 63 Y CA -1.335 56.768 58.100 0.005 0.000 1.033 63 Y CB 1.670 40.105 38.460 -0.042 0.000 1.259 63 Y HN -0.437 nan 8.280 nan 0.000 0.461 64 K N 1.760 122.303 120.400 0.238 0.000 2.316 64 K HA 0.504 4.824 4.320 -0.000 0.000 0.289 64 K C -1.521 175.202 176.600 0.205 0.000 1.070 64 K CA -0.176 56.229 56.287 0.197 0.000 0.928 64 K CB 0.371 33.006 32.500 0.225 0.000 1.039 64 K HN 0.500 nan 8.250 nan 0.000 0.480 65 V N 5.490 125.472 119.914 0.113 0.000 2.348 65 V HA 0.190 4.310 4.120 -0.000 0.000 0.270 65 V C 0.658 176.798 176.094 0.076 0.000 1.037 65 V CA -0.612 61.724 62.300 0.060 0.000 0.872 65 V CB 0.563 32.376 31.823 -0.016 0.000 1.002 65 V HN 1.023 nan 8.190 nan 0.000 0.464 66 T N 1.630 116.245 114.554 0.101 0.000 2.814 66 T HA 0.283 4.633 4.350 -0.000 0.000 0.284 66 T C 0.966 175.698 174.700 0.054 0.000 0.998 66 T CA 0.163 62.327 62.100 0.106 0.000 0.935 66 T CB 1.555 70.528 68.868 0.176 0.000 1.167 66 T HN 0.741 nan 8.240 nan 0.000 0.545 67 S N -1.181 114.553 115.700 0.058 0.000 2.650 67 S HA 0.168 4.638 4.470 -0.000 0.000 0.240 67 S C 0.506 175.132 174.600 0.043 0.000 1.007 67 S CA -0.535 57.690 58.200 0.041 0.000 0.984 67 S CB -0.521 62.705 63.200 0.043 0.000 0.910 67 S HN 0.896 nan 8.310 nan 0.000 0.509 68 Q N 2.087 121.919 119.800 0.052 0.000 2.244 68 Q HA 0.233 4.573 4.340 -0.000 0.000 0.278 68 Q C -0.930 175.090 176.000 0.033 0.000 1.093 68 Q CA -0.110 55.722 55.803 0.049 0.000 0.916 68 Q CB 0.542 29.319 28.738 0.065 0.000 1.159 68 Q HN 0.300 nan 8.270 nan 0.000 0.384 69 V N 7.405 127.340 119.914 0.035 0.000 2.389 69 V HA 0.010 4.130 4.120 -0.000 0.000 0.264 69 V C 1.103 177.217 176.094 0.034 0.000 1.049 69 V CA 0.004 62.323 62.300 0.032 0.000 0.932 69 V CB 0.779 32.624 31.823 0.036 0.000 1.011 69 V HN 0.934 nan 8.190 nan 0.000 0.475 70 L N 4.007 125.246 121.223 0.027 0.000 2.270 70 L HA 0.353 4.693 4.340 -0.000 0.000 0.210 70 L C 1.112 178.009 176.870 0.045 0.000 1.104 70 L CA 0.990 55.849 54.840 0.031 0.000 0.804 70 L CB 0.071 42.141 42.059 0.018 0.000 0.937 70 L HN 0.805 nan 8.230 nan 0.000 0.450 71 G N -0.538 108.290 108.800 0.046 0.000 2.632 71 G HA2 0.473 4.433 3.960 -0.000 0.000 0.292 71 G HA3 0.473 4.433 3.960 -0.000 0.000 0.292 71 G C -2.355 172.579 174.900 0.057 0.000 1.465 71 G CA -0.466 44.669 45.100 0.057 0.000 0.824 71 G HN -0.195 nan 8.290 nan 0.000 0.509 72 L N 0.882 122.142 121.223 0.061 0.000 2.346 72 L HA 0.969 5.309 4.340 -0.000 0.000 0.274 72 L C 0.387 177.303 176.870 0.076 0.000 1.007 72 L CA -0.107 54.771 54.840 0.062 0.000 0.818 72 L CB 1.759 43.851 42.059 0.054 0.000 1.284 72 L HN 1.028 nan 8.230 nan 0.000 0.424 73 G N 2.960 111.810 108.800 0.084 0.000 3.015 73 G HA2 0.402 4.362 3.960 -0.000 0.000 0.281 73 G HA3 0.402 4.362 3.960 -0.000 0.000 0.281 73 G C 0.079 175.051 174.900 0.119 0.000 1.386 73 G CA -0.025 45.140 45.100 0.109 0.000 0.959 73 G HN 0.909 nan 8.290 nan 0.000 0.522 74 I N -1.720 118.949 120.570 0.166 0.000 2.439 74 I HA 0.121 4.291 4.170 -0.000 0.000 0.251 74 I C 1.110 177.273 176.117 0.077 0.000 1.139 74 I CA 1.434 62.845 61.300 0.186 0.000 1.438 74 I CB -0.022 38.226 38.000 0.414 0.000 1.085 74 I HN 0.449 nan 8.210 nan 0.000 0.427 75 N N 0.175 118.913 118.700 0.063 0.000 2.200 75 N HA 0.435 5.175 4.740 -0.000 0.000 0.224 75 N C -0.120 175.416 175.510 0.043 0.000 1.179 75 N CA 0.311 53.377 53.050 0.027 0.000 0.877 75 N CB 0.820 39.311 38.487 0.007 0.000 1.072 75 N HN 0.513 nan 8.380 nan 0.000 0.519 76 G N 1.200 110.035 108.800 0.058 0.000 2.376 76 G HA2 0.018 3.978 3.960 -0.000 0.000 0.302 76 G HA3 0.018 3.978 3.960 -0.000 0.000 0.302 76 G C -1.405 173.530 174.900 0.059 0.000 1.586 76 G CA -1.022 44.111 45.100 0.054 0.000 0.907 76 G HN 0.112 nan 8.290 nan 0.000 0.655 77 K N -0.885 119.545 120.400 0.050 0.000 2.149 77 K HA 0.687 5.007 4.320 -0.000 0.000 0.245 77 K C -0.501 176.124 176.600 0.041 0.000 1.024 77 K CA -0.716 55.599 56.287 0.047 0.000 0.899 77 K CB 1.511 34.036 32.500 0.041 0.000 1.038 77 K HN 0.344 nan 8.250 nan 0.000 0.496 78 V N 2.625 122.563 119.914 0.039 0.000 2.409 78 V HA 0.249 4.369 4.120 -0.000 0.000 0.290 78 V C -0.393 175.708 176.094 0.013 0.000 1.017 78 V CA -0.853 61.464 62.300 0.029 0.000 0.841 78 V CB 0.761 32.612 31.823 0.046 0.000 1.003 78 V HN 0.595 nan 8.190 nan 0.000 0.426 79 L N 3.279 124.497 121.223 -0.008 0.000 2.379 79 L HA 0.598 4.938 4.340 -0.000 0.000 0.269 79 L C 0.191 177.031 176.870 -0.051 0.000 1.084 79 L CA -0.569 54.258 54.840 -0.020 0.000 0.802 79 L CB 1.119 43.163 42.059 -0.026 0.000 1.175 79 L HN 0.632 nan 8.230 nan 0.000 0.448 80 Q N 2.927 122.687 119.800 -0.065 0.000 2.293 80 Q HA 0.647 4.987 4.340 -0.000 0.000 0.251 80 Q C -0.874 174.995 176.000 -0.219 0.000 0.930 80 Q CA -0.252 55.456 55.803 -0.158 0.000 0.893 80 Q CB 1.383 30.029 28.738 -0.154 0.000 1.215 80 Q HN 0.548 nan 8.270 nan 0.000 0.425 81 I N -1.099 119.258 120.570 -0.354 0.000 3.095 81 I HA 0.642 4.812 4.170 -0.000 0.000 0.310 81 I C -1.481 174.338 176.117 -0.497 0.000 1.196 81 I CA -1.290 59.843 61.300 -0.279 0.000 0.985 81 I CB 1.858 39.797 38.000 -0.101 0.000 1.250 81 I HN 0.525 nan 8.210 nan 0.000 0.446 82 F N 1.264 121.333 119.950 0.198 0.000 2.532 82 F HA 0.423 4.950 4.527 -0.000 0.000 0.321 82 F C 0.282 176.298 175.800 0.360 0.000 1.089 82 F CA -0.593 57.552 58.000 0.241 0.000 0.926 82 F CB 1.702 40.777 39.000 0.125 0.000 1.168 82 F HN 0.581 nan 8.300 nan 0.000 0.459 83 N N 2.305 121.348 118.700 0.571 0.000 2.442 83 N HA 0.060 4.800 4.740 -0.000 0.000 0.265 83 N C 0.739 176.344 175.510 0.159 0.000 1.138 83 N CA -0.235 53.015 53.050 0.333 0.000 0.956 83 N CB 0.791 39.488 38.487 0.349 0.000 1.067 83 N HN 0.651 nan 8.380 nan 0.000 0.474 84 K N 2.439 122.853 120.400 0.023 0.000 2.103 84 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 84 K C 1.979 178.585 176.600 0.009 0.000 1.048 84 K CA 1.336 57.634 56.287 0.019 0.000 0.930 84 K CB 0.078 32.565 32.500 -0.023 0.000 0.716 84 K HN 0.535 nan 8.250 nan 0.000 0.444 85 R N -0.367 120.122 120.500 -0.018 0.000 2.057 85 R HA -0.035 4.305 4.340 -0.000 0.000 0.224 85 R C 1.540 177.858 176.300 0.030 0.000 1.136 85 R CA 1.726 57.823 56.100 -0.005 0.000 0.968 85 R CB 0.052 30.336 30.300 -0.027 0.000 0.863 85 R HN 0.103 nan 8.270 nan 0.000 0.433 86 T N 0.301 114.892 114.554 0.062 0.000 3.057 86 T HA 0.065 4.415 4.350 -0.000 0.000 0.254 86 T C 0.380 175.138 174.700 0.097 0.000 1.094 86 T CA 0.031 62.181 62.100 0.083 0.000 1.088 86 T CB 0.397 69.336 68.868 0.119 0.000 0.934 86 T HN 0.222 nan 8.240 nan 0.000 0.497 87 Q N -0.132 119.745 119.800 0.129 0.000 2.342 87 Q HA -0.148 4.192 4.340 -0.000 0.000 0.196 87 Q C -0.086 176.048 176.000 0.223 0.000 0.629 87 Q CA 0.736 56.629 55.803 0.150 0.000 1.365 87 Q CB -1.571 27.209 28.738 0.070 0.000 1.406 87 Q HN 0.676 nan 8.270 nan 0.000 0.840 88 E N 1.347 121.670 120.200 0.205 0.000 2.436 88 E HA 0.070 4.420 4.350 -0.000 0.000 0.262 88 E C 0.528 177.161 176.600 0.056 0.000 1.063 88 E CA 0.475 56.934 56.400 0.100 0.000 0.944 88 E CB 0.480 30.226 29.700 0.076 0.000 0.950 88 E HN 0.184 nan 8.360 nan 0.000 0.444 89 K N 1.460 121.726 120.400 -0.224 0.000 2.123 89 K HA 0.601 4.921 4.320 -0.000 0.000 0.248 89 K C -0.801 175.334 176.600 -0.775 0.000 0.969 89 K CA -0.541 55.509 56.287 -0.395 0.000 0.882 89 K CB 1.230 33.520 32.500 -0.349 0.000 1.080 89 K HN 0.264 nan 8.250 nan 0.000 0.441 90 F N -0.777 119.040 119.950 -0.222 0.000 2.711 90 F HA 0.515 5.042 4.527 -0.000 0.000 0.313 90 F C -1.010 174.673 175.800 -0.195 0.000 1.141 90 F CA -1.129 56.778 58.000 -0.156 0.000 0.941 90 F CB 2.219 41.132 39.000 -0.145 0.000 1.349 90 F HN 0.718 nan 8.300 nan 0.000 0.464 91 A N 1.596 124.477 122.820 0.102 0.000 2.317 91 A HA 0.825 5.145 4.320 -0.000 0.000 0.327 91 A C -1.837 175.733 177.584 -0.024 0.000 1.178 91 A CA -0.567 51.478 52.037 0.012 0.000 0.817 91 A CB 1.382 20.407 19.000 0.042 0.000 1.189 91 A HN 0.750 nan 8.150 nan 0.000 0.489 92 L N 1.730 122.919 121.223 -0.056 0.000 2.385 92 L HA 0.675 5.015 4.340 -0.000 0.000 0.273 92 L C -0.482 176.366 176.870 -0.036 0.000 0.990 92 L CA -0.397 54.394 54.840 -0.082 0.000 0.821 92 L CB 1.668 43.639 42.059 -0.148 0.000 1.279 92 L HN 0.699 nan 8.230 nan 0.000 0.412 93 K N 5.908 126.300 120.400 -0.014 0.000 2.244 93 K HA 0.623 4.943 4.320 -0.000 0.000 0.260 93 K C -1.388 175.214 176.600 0.004 0.000 0.951 93 K CA -0.633 55.664 56.287 0.017 0.000 0.826 93 K CB 1.316 33.852 32.500 0.060 0.000 1.108 93 K HN 0.730 nan 8.250 nan 0.000 0.433 94 M N 5.754 125.357 119.600 0.006 0.000 2.336 94 M HA 0.435 4.915 4.480 -0.000 0.000 0.342 94 M C -0.962 175.355 176.300 0.028 0.000 1.128 94 M CA -0.860 54.441 55.300 0.001 0.000 1.016 94 M CB 1.311 33.901 32.600 -0.016 0.000 1.665 94 M HN 0.387 nan 8.290 nan 0.000 0.445 95 L N 1.621 122.862 121.223 0.031 0.000 2.401 95 L HA 0.486 4.826 4.340 -0.000 0.000 0.266 95 L C -0.427 176.466 176.870 0.039 0.000 0.991 95 L CA -0.839 54.023 54.840 0.037 0.000 0.818 95 L CB 2.182 44.262 42.059 0.036 0.000 1.321 95 L HN 0.662 nan 8.230 nan 0.000 0.413 96 Q N 2.416 122.238 119.800 0.038 0.000 2.293 96 Q HA 0.029 4.369 4.340 -0.000 0.000 0.263 96 Q C -0.354 175.661 176.000 0.026 0.000 1.002 96 Q CA -0.281 55.544 55.803 0.038 0.000 0.910 96 Q CB 0.864 29.622 28.738 0.032 0.000 1.185 96 Q HN 0.524 nan 8.270 nan 0.000 0.401 97 D N 3.384 123.800 120.400 0.027 0.000 2.493 97 D HA 0.022 4.662 4.640 -0.000 0.000 0.240 97 D C -0.410 175.896 176.300 0.011 0.000 1.142 97 D CA 0.496 54.506 54.000 0.017 0.000 0.872 97 D CB 0.294 41.103 40.800 0.016 0.000 1.173 97 D HN 0.731 nan 8.370 nan 0.000 0.467 98 C N 2.321 121.624 119.300 0.005 0.000 3.279 98 C HA 0.457 4.917 4.460 -0.000 0.000 0.362 98 C C -2.396 172.593 174.990 -0.002 0.000 1.706 98 C CA -0.653 58.365 59.018 0.000 0.000 1.128 98 C CB 0.742 28.480 27.740 -0.002 0.000 1.990 98 C HN 0.393 nan 8.230 nan 0.000 0.416 99 P HA 0.177 nan 4.420 nan 0.000 0.236 99 P C 1.355 178.652 177.300 -0.005 0.000 1.174 99 P CA 1.214 64.311 63.100 -0.005 0.000 0.840 99 P CB 0.025 31.721 31.700 -0.007 0.000 0.947 100 K N 0.370 120.762 120.400 -0.014 0.000 2.063 100 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 100 K C 1.973 178.569 176.600 -0.007 0.000 1.048 100 K CA 1.763 58.036 56.287 -0.022 0.000 0.928 100 K CB -0.716 31.757 32.500 -0.046 0.000 0.713 100 K HN 0.067 nan 8.250 nan 0.000 0.442 101 A N 1.371 124.191 122.820 0.000 0.000 1.872 101 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 101 A C 2.072 179.670 177.584 0.023 0.000 1.187 101 A CA 0.809 52.855 52.037 0.016 0.000 0.614 101 A CB -0.255 18.755 19.000 0.015 0.000 0.826 101 A HN 0.136 nan 8.150 nan 0.000 0.442 102 R N -0.193 120.316 120.500 0.013 0.000 2.117 102 R HA -0.186 4.154 4.340 -0.000 0.000 0.243 102 R C 2.301 178.617 176.300 0.026 0.000 1.143 102 R CA 1.785 57.892 56.100 0.012 0.000 0.968 102 R CB -0.683 29.619 30.300 0.003 0.000 0.863 102 R HN 0.728 nan 8.270 nan 0.000 0.444 103 R N 1.077 121.595 120.500 0.030 0.000 2.066 103 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 103 R C 2.107 178.454 176.300 0.078 0.000 1.131 103 R CA 1.734 57.862 56.100 0.046 0.000 0.955 103 R CB -0.230 30.090 30.300 0.034 0.000 0.851 103 R HN 0.262 nan 8.270 nan 0.000 0.432 104 E N -0.055 120.195 120.200 0.083 0.000 2.038 104 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 104 E C 1.913 178.597 176.600 0.140 0.000 1.000 104 E CA 1.891 58.374 56.400 0.139 0.000 0.803 104 E CB 0.028 29.810 29.700 0.136 0.000 0.750 104 E HN 0.257 nan 8.360 nan 0.000 0.448 105 V N 1.608 121.582 119.914 0.100 0.000 2.255 105 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 105 V C 2.486 178.647 176.094 0.111 0.000 1.051 105 V CA 2.033 64.382 62.300 0.082 0.000 1.018 105 V CB -0.620 31.220 31.823 0.029 0.000 0.641 105 V HN 0.324 nan 8.190 nan 0.000 0.445 106 E N 0.080 120.334 120.200 0.090 0.000 2.035 106 E HA -0.252 4.098 4.350 -0.000 0.000 0.204 106 E C 2.216 178.903 176.600 0.144 0.000 1.025 106 E CA 1.977 58.444 56.400 0.111 0.000 0.835 106 E CB -0.555 29.188 29.700 0.073 0.000 0.764 106 E HN 0.527 nan 8.360 nan 0.000 0.457 107 L N -0.408 120.884 121.223 0.114 0.000 2.013 107 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 107 L C 2.738 179.594 176.870 -0.023 0.000 1.073 107 L CA 1.841 56.744 54.840 0.104 0.000 0.753 107 L CB -0.604 41.566 42.059 0.185 0.000 0.890 107 L HN 0.361 nan 8.230 nan 0.000 0.432 108 H N -1.120 117.760 119.070 -0.316 0.000 2.353 108 H HA -0.272 4.284 4.556 -0.000 0.000 0.300 108 H C 2.223 177.323 175.328 -0.380 0.000 1.090 108 H CA 1.588 57.151 56.048 -0.808 0.000 1.327 108 H CB -0.091 29.308 29.762 -0.605 0.000 1.383 108 H HN 0.461 nan 8.280 nan 0.000 0.508 109 W N 2.127 123.353 121.300 -0.123 0.000 2.338 109 W HA -0.244 4.416 4.660 0.000 0.000 0.304 109 W C 2.226 178.724 176.519 -0.035 0.000 1.212 109 W CA 1.535 58.812 57.345 -0.113 0.000 1.264 109 W CB -0.326 29.076 29.460 -0.097 0.000 1.142 109 W HN 0.204 nan 8.180 nan 0.000 0.512 110 R N 0.622 121.065 120.500 -0.095 0.000 2.152 110 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 110 R C 2.207 178.471 176.300 -0.060 0.000 1.117 110 R CA 1.856 57.902 56.100 -0.090 0.000 0.981 110 R CB -0.519 29.811 30.300 0.050 0.000 0.870 110 R HN 0.105 nan 8.270 nan 0.000 0.451 111 A N -1.339 121.459 122.820 -0.037 0.000 2.348 111 A HA 0.099 4.419 4.320 -0.000 0.000 0.224 111 A C 1.623 179.258 177.584 0.084 0.000 1.227 111 A CA 0.342 52.481 52.037 0.171 0.000 0.885 111 A CB 0.052 19.176 19.000 0.207 0.000 0.933 111 A HN 0.279 nan 8.150 nan 0.000 0.506 112 S N -0.328 115.281 115.700 -0.153 0.000 2.481 112 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 112 S C 1.828 176.296 174.600 -0.220 0.000 0.996 112 S CA 1.165 59.250 58.200 -0.191 0.000 0.942 112 S CB -0.340 62.601 63.200 -0.431 0.000 0.768 112 S HN 0.692 nan 8.310 nan 0.000 0.520 113 Q N 0.113 119.762 119.800 -0.251 0.000 2.124 113 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 113 Q C 1.338 177.146 176.000 -0.319 0.000 0.977 113 Q CA 0.806 56.448 55.803 -0.269 0.000 0.850 113 Q CB -0.482 28.117 28.738 -0.232 0.000 0.901 113 Q HN 0.623 nan 8.270 nan 0.000 0.429 114 C N 2.223 121.273 119.300 -0.418 0.000 2.596 114 C HA 0.020 4.480 4.460 -0.000 0.000 0.414 114 C C -1.140 173.736 174.990 -0.190 0.000 1.396 114 C CA -1.420 57.349 59.018 -0.415 0.000 1.698 114 C CB 0.383 27.942 27.740 -0.303 0.000 2.572 114 C HN 0.313 nan 8.230 nan 0.000 0.604 115 P HA -0.084 nan 4.420 nan 0.000 0.222 115 P C 0.756 177.879 177.300 -0.296 0.000 1.147 115 P CA 1.560 64.503 63.100 -0.261 0.000 0.790 115 P CB -0.121 31.371 31.700 -0.346 0.000 0.780 116 H N -1.908 117.141 119.070 -0.035 0.000 2.542 116 H HA 0.329 4.885 4.556 -0.000 0.000 0.283 116 H C 0.514 175.854 175.328 0.019 0.000 1.059 116 H CA -0.124 55.916 56.048 -0.013 0.000 1.162 116 H CB 0.539 30.290 29.762 -0.018 0.000 1.539 116 H HN 0.186 nan 8.280 nan 0.000 0.543 117 I N 1.224 121.874 120.570 0.133 0.000 2.465 117 I HA 0.072 4.242 4.170 -0.000 0.000 0.291 117 I C 0.163 176.382 176.117 0.169 0.000 1.014 117 I CA -0.944 60.466 61.300 0.184 0.000 1.093 117 I CB 3.224 41.376 38.000 0.252 0.000 1.267 117 I HN -0.203 nan 8.210 nan 0.000 0.431 118 V N 7.503 127.552 119.914 0.226 0.000 2.540 118 V HA 0.054 4.174 4.120 -0.000 0.000 0.297 118 V C 0.605 176.832 176.094 0.221 0.000 1.024 118 V CA 0.091 62.516 62.300 0.207 0.000 1.105 118 V CB 0.587 32.551 31.823 0.235 0.000 0.938 118 V HN 0.815 nan 8.190 nan 0.000 0.482 119 R N 6.263 126.825 120.500 0.102 0.000 2.442 119 R HA 0.326 4.666 4.340 -0.000 0.000 0.291 119 R C -0.248 176.051 176.300 -0.003 0.000 1.069 119 R CA -0.424 55.693 56.100 0.028 0.000 1.022 119 R CB 0.377 30.684 30.300 0.012 0.000 0.976 119 R HN 0.824 nan 8.270 nan 0.000 0.443 120 I N 5.373 125.880 120.570 -0.104 0.000 2.416 120 I HA -0.024 4.146 4.170 -0.000 0.000 0.288 120 I C 1.086 177.230 176.117 0.045 0.000 1.051 120 I CA -0.296 60.952 61.300 -0.088 0.000 1.375 120 I CB 1.717 39.641 38.000 -0.126 0.000 1.407 120 I HN 0.597 nan 8.210 nan 0.000 0.516 121 V N 4.759 124.679 119.914 0.010 0.000 2.575 121 V HA 0.080 4.200 4.120 -0.000 0.000 0.242 121 V C 0.211 176.303 176.094 -0.004 0.000 1.045 121 V CA 1.390 63.686 62.300 -0.006 0.000 1.065 121 V CB -0.209 31.517 31.823 -0.163 0.000 0.717 121 V HN 0.762 nan 8.190 nan 0.000 0.467 122 D N -2.255 118.118 120.400 -0.045 0.000 2.648 122 D HA 0.443 5.083 4.640 -0.000 0.000 0.244 122 D C -1.567 174.663 176.300 -0.116 0.000 1.244 122 D CA -0.078 53.858 54.000 -0.107 0.000 0.772 122 D CB 2.973 43.726 40.800 -0.080 0.000 1.379 122 D HN -0.148 nan 8.370 nan 0.000 0.428 123 V N 2.097 121.869 119.914 -0.238 0.000 2.577 123 V HA 0.443 4.563 4.120 -0.000 0.000 0.303 123 V C -1.103 174.851 176.094 -0.233 0.000 1.042 123 V CA -0.640 61.572 62.300 -0.146 0.000 0.872 123 V CB 1.374 33.104 31.823 -0.155 0.000 0.998 123 V HN 0.410 nan 8.190 nan 0.000 0.423 124 Y N 1.878 122.130 120.300 -0.080 0.000 2.420 124 Y HA 0.561 5.111 4.550 -0.000 0.000 0.334 124 Y C 0.370 176.240 175.900 -0.050 0.000 1.094 124 Y CA -0.912 57.154 58.100 -0.057 0.000 1.126 124 Y CB 1.589 40.027 38.460 -0.037 0.000 1.217 124 Y HN 0.633 nan 8.280 nan 0.000 0.462 125 E N 2.883 123.141 120.200 0.095 0.000 2.114 125 E HA 0.385 4.735 4.350 -0.000 0.000 0.266 125 E C -1.440 175.208 176.600 0.080 0.000 0.896 125 E CA -0.305 56.130 56.400 0.058 0.000 0.750 125 E CB 0.516 30.223 29.700 0.013 0.000 1.121 125 E HN 0.869 nan 8.360 nan 0.000 0.413 126 N N 3.169 121.914 118.700 0.075 0.000 2.629 126 N HA 0.452 5.192 4.740 -0.000 0.000 0.279 126 N C -1.171 174.384 175.510 0.074 0.000 1.344 126 N CA -0.821 52.270 53.050 0.069 0.000 0.789 126 N CB 1.583 40.099 38.487 0.047 0.000 1.508 126 N HN 0.288 nan 8.380 nan 0.000 0.516 127 L N 1.686 122.959 121.223 0.084 0.000 2.307 127 L HA 0.362 4.702 4.340 -0.000 0.000 0.282 127 L C -1.331 175.656 176.870 0.195 0.000 1.051 127 L CA -0.427 54.475 54.840 0.105 0.000 0.804 127 L CB 0.599 42.702 42.059 0.073 0.000 1.197 127 L HN 0.554 nan 8.230 nan 0.000 0.431 128 Y N 3.889 124.192 120.300 0.006 0.000 2.594 128 Y HA 0.508 5.058 4.550 -0.000 0.000 0.338 128 Y C 0.166 176.069 175.900 0.004 0.000 1.019 128 Y CA -1.069 57.033 58.100 0.004 0.000 1.306 128 Y CB 1.057 39.518 38.460 0.003 0.000 1.094 128 Y HN 0.662 nan 8.280 nan 0.000 0.534 129 A N 3.558 126.287 122.820 -0.151 0.000 2.429 129 A HA 0.148 4.468 4.320 -0.000 0.000 0.290 129 A C 1.551 179.067 177.584 -0.113 0.000 1.439 129 A CA 1.293 53.195 52.037 -0.225 0.000 0.731 129 A CB -1.909 16.808 19.000 -0.470 0.000 1.138 129 A HN 2.390 nan 8.150 nan 0.000 0.384 130 G N -0.685 108.089 108.800 -0.044 0.000 2.205 130 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.269 130 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.269 130 G C 0.276 175.168 174.900 -0.013 0.000 0.977 130 G CA 1.383 46.468 45.100 -0.024 0.000 0.652 130 G HN 1.440 nan 8.290 nan 0.000 0.539 131 R N -0.495 120.002 120.500 -0.005 0.000 2.778 131 R HA 0.627 4.967 4.340 -0.000 0.000 0.277 131 R C -0.249 176.082 176.300 0.051 0.000 0.977 131 R CA -0.941 55.169 56.100 0.017 0.000 0.950 131 R CB 1.618 31.925 30.300 0.012 0.000 1.165 131 R HN 0.125 nan 8.270 nan 0.000 0.474 132 K N 1.462 121.889 120.400 0.045 0.000 2.183 132 K HA 0.377 4.697 4.320 -0.000 0.000 0.274 132 K C -1.235 175.400 176.600 0.058 0.000 1.009 132 K CA -0.399 55.918 56.287 0.049 0.000 0.888 132 K CB 1.033 33.551 32.500 0.030 0.000 1.078 132 K HN 0.543 nan 8.250 nan 0.000 0.459 133 C N 3.970 123.310 119.300 0.067 0.000 2.634 133 C HA 0.474 4.934 4.460 -0.000 0.000 0.313 133 C C -1.148 173.868 174.990 0.044 0.000 1.198 133 C CA -1.050 58.005 59.018 0.062 0.000 1.605 133 C CB 0.978 28.767 27.740 0.082 0.000 2.196 133 C HN 0.644 nan 8.230 nan 0.000 0.486 134 L N 3.684 124.927 121.223 0.034 0.000 2.265 134 L HA 0.577 4.917 4.340 -0.000 0.000 0.289 134 L C -0.308 176.579 176.870 0.028 0.000 1.033 134 L CA 0.108 54.965 54.840 0.029 0.000 0.814 134 L CB 0.791 42.861 42.059 0.019 0.000 1.203 134 L HN 0.492 nan 8.230 nan 0.000 0.423 135 L N 5.471 126.720 121.223 0.043 0.000 2.305 135 L HA 0.571 4.911 4.340 -0.000 0.000 0.284 135 L C -0.278 176.617 176.870 0.041 0.000 1.013 135 L CA -0.502 54.350 54.840 0.019 0.000 0.819 135 L CB 1.485 43.526 42.059 -0.028 0.000 1.227 135 L HN 0.402 nan 8.230 nan 0.000 0.417 136 I N 3.641 124.214 120.570 0.005 0.000 2.336 136 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 136 I C -0.252 175.839 176.117 -0.045 0.000 0.991 136 I CA -0.743 60.551 61.300 -0.009 0.000 1.227 136 I CB 2.203 40.203 38.000 0.001 0.000 1.366 136 I HN 0.265 nan 8.210 nan 0.000 0.466 137 V N 7.577 127.448 119.914 -0.072 0.000 2.370 137 V HA 0.472 4.592 4.120 -0.000 0.000 0.283 137 V C 0.219 176.251 176.094 -0.103 0.000 1.023 137 V CA -0.442 61.758 62.300 -0.167 0.000 0.857 137 V CB 1.452 33.082 31.823 -0.321 0.000 0.985 137 V HN 0.702 nan 8.190 nan 0.000 0.443 138 M N 3.043 122.630 119.600 -0.022 0.000 2.727 138 M HA 0.712 5.192 4.480 -0.000 0.000 0.300 138 M C -0.072 176.360 176.300 0.219 0.000 1.246 138 M CA -0.863 54.472 55.300 0.057 0.000 0.835 138 M CB 1.970 34.609 32.600 0.064 0.000 1.755 138 M HN 0.699 nan 8.290 nan 0.000 0.473 139 E N 0.432 120.775 120.200 0.238 0.000 2.447 139 E HA 0.137 4.487 4.350 -0.000 0.000 0.259 139 E C -1.101 175.592 176.600 0.155 0.000 1.196 139 E CA -0.616 55.956 56.400 0.287 0.000 0.995 139 E CB 0.842 30.645 29.700 0.171 0.000 0.974 139 E HN 0.695 nan 8.360 nan 0.000 0.465 140 C N 2.980 122.299 119.300 0.032 0.000 2.293 140 C HA 0.376 4.836 4.460 -0.000 0.000 0.323 140 C C -0.142 174.844 174.990 -0.006 0.000 1.240 140 C CA -0.717 58.288 59.018 -0.021 0.000 1.497 140 C CB -1.238 26.415 27.740 -0.145 0.000 2.171 140 C HN 0.648 nan 8.230 nan 0.000 0.465 141 L N 6.407 127.649 121.223 0.031 0.000 2.389 141 L HA 0.269 4.609 4.340 -0.000 0.000 0.265 141 L C 0.833 177.732 176.870 0.048 0.000 1.167 141 L CA 0.004 54.873 54.840 0.048 0.000 1.045 141 L CB 0.066 42.164 42.059 0.066 0.000 1.351 141 L HN 0.776 nan 8.230 nan 0.000 0.419 142 D N -0.344 120.074 120.400 0.031 0.000 2.355 142 D HA -0.071 4.569 4.640 -0.000 0.000 0.218 142 D C 1.918 178.249 176.300 0.052 0.000 1.004 142 D CA 0.356 54.375 54.000 0.031 0.000 0.880 142 D CB 0.240 41.046 40.800 0.010 0.000 0.911 142 D HN 0.401 nan 8.370 nan 0.000 0.528 143 G N -0.082 108.763 108.800 0.074 0.000 2.527 143 G HA2 0.244 4.204 3.960 -0.000 0.000 0.219 143 G HA3 0.244 4.204 3.960 -0.000 0.000 0.219 143 G C 0.993 175.972 174.900 0.131 0.000 1.117 143 G CA 0.197 45.355 45.100 0.096 0.000 0.759 143 G HN 0.759 nan 8.290 nan 0.000 0.556 144 G N -0.675 108.204 108.800 0.133 0.000 2.746 144 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.685 144 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.685 144 G C -0.318 174.692 174.900 0.184 0.000 1.350 144 G CA -0.356 44.831 45.100 0.144 0.000 0.837 144 G HN 0.476 nan 8.290 nan 0.000 0.564 145 E N -0.145 120.154 120.200 0.165 0.000 2.371 145 E HA 0.353 4.703 4.350 -0.000 0.000 0.257 145 E C 1.540 178.240 176.600 0.167 0.000 1.134 145 E CA -0.431 56.060 56.400 0.153 0.000 0.919 145 E CB 1.175 30.989 29.700 0.190 0.000 1.025 145 E HN 0.574 nan 8.360 nan 0.000 0.438 146 L N 1.021 122.273 121.223 0.048 0.000 1.990 146 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 146 L C 1.615 178.441 176.870 -0.073 0.000 1.072 146 L CA 1.920 56.698 54.840 -0.104 0.000 0.755 146 L CB -0.468 41.357 42.059 -0.391 0.000 0.889 146 L HN 0.587 nan 8.230 nan 0.000 0.432 147 F N -1.368 118.679 119.950 0.161 0.000 2.664 147 F HA 0.068 4.595 4.527 -0.000 0.000 0.296 147 F C 2.412 178.264 175.800 0.087 0.000 1.125 147 F CA 0.679 58.741 58.000 0.104 0.000 1.444 147 F CB -0.446 38.586 39.000 0.054 0.000 1.114 147 F HN -0.012 nan 8.300 nan 0.000 0.576 148 S N 0.459 116.330 115.700 0.285 0.000 2.354 148 S HA -0.187 4.283 4.470 -0.000 0.000 0.219 148 S C 2.157 176.840 174.600 0.137 0.000 1.035 148 S CA 1.257 59.574 58.200 0.196 0.000 1.037 148 S CB -0.251 63.058 63.200 0.181 0.000 0.956 148 S HN 0.285 nan 8.310 nan 0.000 0.428 149 R N 0.724 121.301 120.500 0.129 0.000 2.133 149 R HA -0.134 4.206 4.340 -0.000 0.000 0.247 149 R C 2.181 178.515 176.300 0.055 0.000 1.151 149 R CA 1.467 57.601 56.100 0.057 0.000 0.971 149 R CB -0.760 29.535 30.300 -0.008 0.000 0.866 149 R HN 0.401 nan 8.270 nan 0.000 0.447 150 I N 1.246 121.882 120.570 0.111 0.000 2.163 150 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 150 I C 2.417 178.602 176.117 0.114 0.000 1.085 150 I CA 1.556 62.952 61.300 0.160 0.000 1.347 150 I CB -1.260 36.894 38.000 0.256 0.000 1.044 150 I HN 0.302 nan 8.210 nan 0.000 0.408 151 Q N 0.707 120.559 119.800 0.087 0.000 2.096 151 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 151 Q C 0.085 176.109 176.000 0.039 0.000 0.993 151 Q CA 1.321 57.154 55.803 0.049 0.000 0.862 151 Q CB -0.359 28.406 28.738 0.044 0.000 0.915 151 Q HN 0.532 nan 8.270 nan 0.000 0.416 152 D N 1.524 121.946 120.400 0.036 0.000 2.479 152 D HA 0.089 4.729 4.640 -0.000 0.000 0.253 152 D C -0.406 175.897 176.300 0.005 0.000 1.278 152 D CA 0.815 54.825 54.000 0.017 0.000 1.145 152 D CB -0.203 40.602 40.800 0.008 0.000 1.118 152 D HN 0.095 nan 8.370 nan 0.000 0.513 153 R N 0.055 120.559 120.500 0.007 0.000 2.833 153 R HA 0.555 4.895 4.340 -0.000 0.000 0.259 153 R C -0.271 176.029 176.300 -0.001 0.000 1.047 153 R CA -0.781 55.319 56.100 0.001 0.000 0.916 153 R CB 1.589 31.897 30.300 0.014 0.000 1.259 153 R HN 0.347 nan 8.270 nan 0.000 0.482 158 F N 3.740 123.652 119.950 -0.064 0.000 2.388 158 F HA 0.646 5.173 4.527 -0.000 0.000 0.358 158 F C 0.737 176.500 175.800 -0.061 0.000 1.122 158 F CA 0.000 57.963 58.000 -0.062 0.000 1.056 158 F CB 1.399 40.362 39.000 -0.062 0.000 1.155 158 F HN 0.665 nan 8.300 nan 0.000 0.461 159 T N 1.006 115.740 114.554 0.299 0.000 2.925 159 T HA 0.234 4.584 4.350 -0.000 0.000 0.285 159 T C 0.916 175.753 174.700 0.229 0.000 1.021 159 T CA -0.659 61.552 62.100 0.185 0.000 1.042 159 T CB 1.823 70.710 68.868 0.032 0.000 1.037 159 T HN 0.833 nan 8.240 nan 0.000 0.481 160 E N 0.643 120.929 120.200 0.144 0.000 2.086 160 E HA -0.292 4.058 4.350 -0.000 0.000 0.200 160 E C 2.192 178.860 176.600 0.112 0.000 1.012 160 E CA 1.461 57.967 56.400 0.176 0.000 0.812 160 E CB -0.040 29.764 29.700 0.173 0.000 0.743 160 E HN 0.700 nan 8.360 nan 0.000 0.453 161 R N 0.510 121.010 120.500 0.001 0.000 2.081 161 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 161 R C 2.025 178.232 176.300 -0.154 0.000 1.131 161 R CA 1.798 57.817 56.100 -0.135 0.000 0.960 161 R CB -0.114 30.110 30.300 -0.126 0.000 0.856 161 R HN 0.222 nan 8.270 nan 0.000 0.436 162 E N 0.077 120.207 120.200 -0.117 0.000 2.171 162 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 162 E C 1.896 178.461 176.600 -0.060 0.000 0.997 162 E CA 1.260 57.543 56.400 -0.194 0.000 0.810 162 E CB -0.122 29.281 29.700 -0.494 0.000 0.738 162 E HN 0.492 nan 8.360 nan 0.000 0.467 163 A N 1.012 123.932 122.820 0.167 0.000 1.855 163 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 163 A C 2.277 179.878 177.584 0.029 0.000 1.191 163 A CA 1.778 53.990 52.037 0.290 0.000 0.613 163 A CB -0.832 18.401 19.000 0.388 0.000 0.829 163 A HN 0.259 nan 8.150 nan 0.000 0.442 164 S N -0.109 115.372 115.700 -0.366 0.000 2.359 164 S HA -0.269 4.201 4.470 -0.000 0.000 0.223 164 S C 1.898 176.246 174.600 -0.421 0.000 1.039 164 S CA 1.935 59.557 58.200 -0.964 0.000 1.042 164 S CB -0.592 61.760 63.200 -1.415 0.000 0.915 164 S HN 0.631 nan 8.310 nan 0.000 0.439 165 E N 0.701 120.727 120.200 -0.290 0.000 2.065 165 E HA -0.187 4.163 4.350 -0.000 0.000 0.201 165 E C 2.192 178.732 176.600 -0.101 0.000 1.016 165 E CA 1.790 58.086 56.400 -0.174 0.000 0.818 165 E CB -0.493 29.118 29.700 -0.147 0.000 0.749 165 E HN 0.637 nan 8.360 nan 0.000 0.453 166 I N 0.511 121.045 120.570 -0.059 0.000 2.226 166 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 166 I C 2.528 178.636 176.117 -0.015 0.000 1.100 166 I CA 0.775 62.060 61.300 -0.026 0.000 1.374 166 I CB -0.283 37.727 38.000 0.017 0.000 1.057 166 I HN 0.132 nan 8.210 nan 0.000 0.413 167 M N 0.783 120.415 119.600 0.053 0.000 2.117 167 M HA -0.209 4.271 4.480 -0.000 0.000 0.262 167 M C 2.275 178.669 176.300 0.156 0.000 1.065 167 M CA 1.658 57.060 55.300 0.171 0.000 1.114 167 M CB -1.092 31.747 32.600 0.399 0.000 1.361 167 M HN 0.171 nan 8.290 nan 0.000 0.408 168 K N 0.057 120.488 120.400 0.050 0.000 2.209 168 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 168 K C 1.808 178.371 176.600 -0.061 0.000 1.048 168 K CA 1.694 58.001 56.287 0.032 0.000 0.940 168 K CB 0.121 32.587 32.500 -0.056 0.000 0.729 168 K HN 0.389 nan 8.250 nan 0.000 0.451 169 S N 0.855 116.452 115.700 -0.173 0.000 2.395 169 S HA -0.027 4.443 4.470 -0.000 0.000 0.225 169 S C 1.971 176.286 174.600 -0.475 0.000 1.027 169 S CA 0.658 58.564 58.200 -0.491 0.000 0.965 169 S CB -0.357 62.547 63.200 -0.493 0.000 0.812 169 S HN 0.246 nan 8.310 nan 0.000 0.482 170 I N 2.593 123.021 120.570 -0.238 0.000 2.286 170 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 170 I C 2.823 178.853 176.117 -0.146 0.000 1.115 170 I CA 1.426 62.617 61.300 -0.182 0.000 1.392 170 I CB -1.694 36.226 38.000 -0.134 0.000 1.065 170 I HN 0.453 nan 8.210 nan 0.000 0.418 171 G N 0.939 109.709 108.800 -0.051 0.000 2.446 171 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 171 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 171 G C 1.546 176.449 174.900 0.004 0.000 1.168 171 G CA 0.587 45.708 45.100 0.035 0.000 0.771 171 G HN 0.447 nan 8.290 nan 0.000 0.551 172 E N 0.469 120.648 120.200 -0.035 0.000 2.153 172 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 172 E C 2.911 179.546 176.600 0.057 0.000 0.988 172 E CA 0.636 57.046 56.400 0.017 0.000 0.811 172 E CB -0.147 29.554 29.700 0.002 0.000 0.746 172 E HN 0.431 nan 8.360 nan 0.000 0.466 173 A N 1.419 124.237 122.820 -0.005 0.000 1.898 173 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 173 A C 2.126 179.730 177.584 0.033 0.000 1.181 173 A CA 0.970 53.050 52.037 0.071 0.000 0.620 173 A CB -0.323 18.691 19.000 0.023 0.000 0.819 173 A HN 0.102 nan 8.150 nan 0.000 0.442 174 I N 0.178 120.690 120.570 -0.097 0.000 2.252 174 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 174 I C 2.689 178.640 176.117 -0.277 0.000 1.102 174 I CA 1.974 63.111 61.300 -0.270 0.000 1.385 174 I CB -1.443 36.330 38.000 -0.379 0.000 1.064 174 I HN 0.670 nan 8.210 nan 0.000 0.414 175 Q N 0.488 120.242 119.800 -0.077 0.000 2.124 175 Q HA -0.276 4.064 4.340 -0.000 0.000 0.202 175 Q C 2.437 178.498 176.000 0.102 0.000 0.977 175 Q CA 1.736 57.559 55.803 0.034 0.000 0.850 175 Q CB -0.508 28.291 28.738 0.102 0.000 0.901 175 Q HN 0.480 nan 8.270 nan 0.000 0.429 176 Y N 0.592 120.913 120.300 0.035 0.000 2.242 176 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 176 Y C 1.679 177.635 175.900 0.093 0.000 1.137 176 Y CA 1.450 59.592 58.100 0.069 0.000 1.181 176 Y CB -0.101 38.402 38.460 0.072 0.000 0.989 176 Y HN 0.148 nan 8.280 nan 0.000 0.527 177 L N -1.098 120.134 121.223 0.014 0.000 2.109 177 L HA -0.236 4.104 4.340 -0.000 0.000 0.207 177 L C 2.300 179.226 176.870 0.093 0.000 1.086 177 L CA 1.524 56.377 54.840 0.022 0.000 0.760 177 L CB -0.537 41.588 42.059 0.110 0.000 0.910 177 L HN 0.360 nan 8.230 nan 0.000 0.437 178 H N -1.576 117.482 119.070 -0.020 0.000 2.428 178 H HA -0.095 4.461 4.556 -0.000 0.000 0.296 178 H C 2.437 177.743 175.328 -0.036 0.000 1.062 178 H CA 0.994 57.036 56.048 -0.010 0.000 1.350 178 H CB 0.293 30.068 29.762 0.021 0.000 1.403 178 H HN 0.366 nan 8.280 nan 0.000 0.533 179 S N 1.249 116.989 115.700 0.066 0.000 2.507 179 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 179 S C 1.577 176.139 174.600 -0.064 0.000 0.988 179 S CA 0.840 59.042 58.200 0.004 0.000 0.944 179 S CB -0.519 62.682 63.200 0.002 0.000 0.762 179 S HN 0.596 nan 8.310 nan 0.000 0.526 180 I N -2.724 117.771 120.570 -0.125 0.000 3.947 180 I HA 0.491 4.661 4.170 -0.000 0.000 0.327 180 I C -0.439 175.651 176.117 -0.044 0.000 1.519 180 I CA -0.701 60.531 61.300 -0.114 0.000 1.122 180 I CB -0.818 37.049 38.000 -0.222 0.000 1.146 180 I HN 0.071 nan 8.210 nan 0.000 0.442 181 N N 1.745 120.438 118.700 -0.011 0.000 2.816 181 N HA -0.091 4.649 4.740 -0.000 0.000 0.247 181 N C -0.810 174.716 175.510 0.026 0.000 1.100 181 N CA 0.551 53.600 53.050 -0.001 0.000 0.687 181 N CB -1.039 37.442 38.487 -0.010 0.000 1.003 181 N HN 0.512 nan 8.380 nan 0.000 0.554 182 I N 0.177 120.791 120.570 0.074 0.000 2.433 182 I HA 0.647 4.817 4.170 -0.000 0.000 0.292 182 I C 0.263 176.487 176.117 0.178 0.000 1.001 182 I CA -0.898 60.471 61.300 0.116 0.000 1.119 182 I CB 1.761 39.856 38.000 0.158 0.000 1.289 182 I HN 0.130 nan 8.210 nan 0.000 0.438 183 A N 3.835 126.728 122.820 0.123 0.000 2.324 183 A HA 0.367 4.687 4.320 -0.000 0.000 0.330 183 A C 0.325 177.976 177.584 0.111 0.000 1.165 183 A CA -0.352 51.791 52.037 0.176 0.000 0.813 183 A CB 0.634 19.685 19.000 0.085 0.000 1.197 183 A HN 0.900 nan 8.150 nan 0.000 0.484 184 H N 1.224 120.316 119.070 0.037 0.000 2.384 184 H HA 0.055 4.611 4.556 -0.000 0.000 0.300 184 H C 0.728 176.015 175.328 -0.067 0.000 1.057 184 H CA 1.705 57.679 56.048 -0.122 0.000 1.370 184 H CB 0.089 29.725 29.762 -0.209 0.000 1.417 184 H HN 0.719 nan 8.280 nan 0.000 0.527 185 R N -0.303 120.273 120.500 0.126 0.000 3.951 185 R HA -0.186 4.154 4.340 -0.000 0.000 0.352 185 R C -0.727 175.572 176.300 -0.001 0.000 1.178 185 R CA 1.123 57.262 56.100 0.065 0.000 0.949 185 R CB -2.227 28.114 30.300 0.068 0.000 1.452 185 R HN 0.572 nan 8.270 nan 0.000 0.540 186 D N -0.693 119.822 120.400 0.191 0.000 3.244 186 D HA 0.075 4.715 4.640 -0.000 0.000 0.292 186 D C -0.802 175.532 176.300 0.057 0.000 1.652 186 D CA -0.091 53.931 54.000 0.035 0.000 0.803 186 D CB 0.562 41.268 40.800 -0.157 0.000 1.390 186 D HN -0.038 nan 8.370 nan 0.000 0.528 187 V N 2.937 122.814 119.914 -0.061 0.000 2.409 187 V HA 0.185 4.305 4.120 -0.000 0.000 0.270 187 V C 0.551 176.587 176.094 -0.096 0.000 1.019 187 V CA 0.662 62.816 62.300 -0.243 0.000 1.066 187 V CB -0.030 31.655 31.823 -0.230 0.000 1.021 187 V HN 0.155 nan 8.190 nan 0.000 0.476 188 K N 4.912 125.267 120.400 -0.075 0.000 2.409 188 K HA 0.649 4.969 4.320 -0.000 0.000 0.252 188 K C -2.589 174.054 176.600 0.071 0.000 1.036 188 K CA -2.005 54.288 56.287 0.009 0.000 0.871 188 K CB 1.330 33.830 32.500 -0.001 0.000 1.374 188 K HN -0.015 nan 8.250 nan 0.000 0.459 189 P HA -0.160 nan 4.420 nan 0.000 0.215 189 P C 0.213 177.656 177.300 0.237 0.000 1.153 189 P CA 1.373 64.688 63.100 0.357 0.000 0.853 189 P CB 0.087 32.168 31.700 0.635 0.000 0.788 190 E N -0.944 119.351 120.200 0.158 0.000 2.396 190 E HA -0.145 4.205 4.350 -0.000 0.000 0.200 190 E C 1.029 177.676 176.600 0.078 0.000 1.023 190 E CA 0.891 57.360 56.400 0.114 0.000 0.857 190 E CB -1.142 28.599 29.700 0.069 0.000 0.775 190 E HN 0.436 nan 8.360 nan 0.000 0.525 191 N N -0.274 118.454 118.700 0.047 0.000 2.235 191 N HA 0.168 4.908 4.740 -0.000 0.000 0.209 191 N C -0.699 174.798 175.510 -0.023 0.000 1.122 191 N CA -0.097 52.961 53.050 0.014 0.000 0.845 191 N CB 0.441 38.913 38.487 -0.025 0.000 1.004 191 N HN 0.028 nan 8.380 nan 0.000 0.499 192 L N 2.220 123.431 121.223 -0.019 0.000 2.384 192 L HA 0.434 4.774 4.340 -0.000 0.000 0.261 192 L C -0.930 175.867 176.870 -0.122 0.000 1.024 192 L CA -0.292 54.492 54.840 -0.093 0.000 0.899 192 L CB 0.949 42.934 42.059 -0.124 0.000 1.243 192 L HN -0.050 nan 8.230 nan 0.000 0.449 193 L N 1.568 122.732 121.223 -0.099 0.000 2.344 193 L HA 0.503 4.843 4.340 -0.000 0.000 0.272 193 L C -0.710 176.080 176.870 -0.133 0.000 1.035 193 L CA -0.866 53.940 54.840 -0.056 0.000 0.807 193 L CB 1.552 43.630 42.059 0.031 0.000 1.237 193 L HN 0.261 nan 8.230 nan 0.000 0.442 194 Y N -0.441 119.872 120.300 0.022 0.000 2.376 194 Y HA 0.111 4.661 4.550 -0.000 0.000 0.325 194 Y C 1.600 177.508 175.900 0.013 0.000 1.199 194 Y CA -0.279 57.828 58.100 0.012 0.000 1.206 194 Y CB 1.756 40.215 38.460 -0.002 0.000 1.229 194 Y HN 0.700 nan 8.280 nan 0.000 0.480 195 T N -2.496 112.184 114.554 0.210 0.000 2.857 195 T HA 0.071 4.421 4.350 -0.000 0.000 0.266 195 T C 0.479 175.222 174.700 0.072 0.000 1.048 195 T CA 1.015 63.176 62.100 0.103 0.000 1.139 195 T CB -0.239 68.672 68.868 0.072 0.000 0.874 195 T HN 0.543 nan 8.240 nan 0.000 0.455 196 S N -1.207 114.536 115.700 0.072 0.000 2.688 196 S HA 0.579 5.049 4.470 -0.000 0.000 0.275 196 S C -0.100 174.501 174.600 0.002 0.000 1.175 196 S CA -1.096 57.119 58.200 0.025 0.000 0.818 196 S CB 1.797 65.000 63.200 0.005 0.000 1.157 196 S HN -0.066 nan 8.310 nan 0.000 0.482 197 K N 0.136 120.525 120.400 -0.019 0.000 2.361 197 K HA 0.254 4.574 4.320 -0.000 0.000 0.194 197 K C 0.556 177.116 176.600 -0.068 0.000 1.032 197 K CA -0.017 56.241 56.287 -0.048 0.000 1.048 197 K CB -0.025 32.457 32.500 -0.030 0.000 0.842 197 K HN 0.517 nan 8.250 nan 0.000 0.526 198 R N 1.238 121.707 120.500 -0.051 0.000 2.924 198 R HA -0.071 4.269 4.340 -0.000 0.000 0.272 198 R C -1.464 174.789 176.300 -0.079 0.000 1.012 198 R CA -0.499 55.570 56.100 -0.053 0.000 1.171 198 R CB -0.164 30.114 30.300 -0.037 0.000 1.086 198 R HN -0.038 nan 8.270 nan 0.000 0.489 199 P HA 0.033 nan 4.420 nan 0.000 0.249 199 P C -0.680 176.565 177.300 -0.092 0.000 1.229 199 P CA 0.857 63.898 63.100 -0.098 0.000 0.788 199 P CB 0.348 31.999 31.700 -0.081 0.000 1.072 200 N N -0.007 118.654 118.700 -0.065 0.000 2.599 200 N HA 0.349 5.089 4.740 -0.000 0.000 0.309 200 N C -0.415 175.085 175.510 -0.017 0.000 1.743 200 N CA -0.261 52.762 53.050 -0.045 0.000 0.918 200 N CB 0.560 39.025 38.487 -0.036 0.000 1.339 200 N HN 0.048 nan 8.380 nan 0.000 0.493 201 A N 0.360 123.172 122.820 -0.013 0.000 2.279 201 A HA 0.616 4.936 4.320 -0.000 0.000 0.303 201 A C 0.082 177.758 177.584 0.153 0.000 1.108 201 A CA -0.447 51.622 52.037 0.052 0.000 0.830 201 A CB 0.541 19.573 19.000 0.054 0.000 1.106 201 A HN 0.162 nan 8.150 nan 0.000 0.493 202 I N 0.899 121.554 120.570 0.142 0.000 2.581 202 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 202 I C 0.039 176.273 176.117 0.195 0.000 1.047 202 I CA -0.701 60.685 61.300 0.145 0.000 1.374 202 I CB 0.658 38.660 38.000 0.003 0.000 1.423 202 I HN 0.498 nan 8.210 nan 0.000 0.549 203 L N 6.254 127.537 121.223 0.100 0.000 2.276 203 L HA 0.361 4.701 4.340 -0.000 0.000 0.286 203 L C -0.126 176.734 176.870 -0.017 0.000 1.061 203 L CA 0.246 54.941 54.840 -0.240 0.000 0.807 203 L CB -0.044 41.796 42.059 -0.364 0.000 1.177 203 L HN 0.532 nan 8.230 nan 0.000 0.429 204 K N 4.439 124.797 120.400 -0.071 0.000 2.328 204 K HA 0.518 4.838 4.320 -0.000 0.000 0.246 204 K C -1.460 175.137 176.600 -0.006 0.000 0.955 204 K CA -1.120 55.181 56.287 0.024 0.000 0.817 204 K CB 2.508 35.041 32.500 0.055 0.000 1.208 204 K HN 0.415 nan 8.250 nan 0.000 0.432 205 L N 1.407 122.648 121.223 0.030 0.000 2.334 205 L HA 0.439 4.779 4.340 -0.000 0.000 0.277 205 L C -0.252 176.668 176.870 0.082 0.000 1.075 205 L CA 0.544 55.373 54.840 -0.018 0.000 0.804 205 L CB 1.424 43.438 42.059 -0.074 0.000 1.174 205 L HN 0.879 nan 8.230 nan 0.000 0.438 206 T N -0.172 114.424 114.554 0.070 0.000 2.742 206 T HA 0.546 4.896 4.350 -0.000 0.000 0.282 206 T C -0.729 174.096 174.700 0.209 0.000 1.025 206 T CA -0.590 61.619 62.100 0.181 0.000 1.020 206 T CB 1.120 70.085 68.868 0.163 0.000 1.317 206 T HN 0.697 nan 8.240 nan 0.000 0.538 207 D N -0.300 120.251 120.400 0.252 0.000 4.353 207 D HA -0.143 4.497 4.640 -0.000 0.000 0.242 207 D C -0.853 175.479 176.300 0.053 0.000 1.063 207 D CA 0.201 54.334 54.000 0.221 0.000 1.224 207 D CB -1.114 39.803 40.800 0.196 0.000 0.831 207 D HN 0.540 nan 8.370 nan 0.000 0.405 208 F N 1.021 120.932 119.950 -0.065 0.000 2.713 208 F HA 0.348 4.875 4.527 -0.000 0.000 0.294 208 F C 2.209 177.985 175.800 -0.040 0.000 1.152 208 F CA 0.263 58.172 58.000 -0.152 0.000 1.385 208 F CB 0.363 39.284 39.000 -0.132 0.000 0.981 208 F HN 0.407 nan 8.300 nan 0.000 0.514 209 G N -0.545 108.345 108.800 0.150 0.000 2.462 209 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 209 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 209 G C 1.277 176.153 174.900 -0.039 0.000 1.121 209 G CA 0.782 45.936 45.100 0.091 0.000 0.758 209 G HN 0.427 nan 8.290 nan 0.000 0.559 210 F N 0.657 120.545 119.950 -0.103 0.000 2.706 210 F HA 0.537 5.064 4.527 0.000 0.000 0.313 210 F C 1.630 177.359 175.800 -0.118 0.000 1.096 210 F CA -0.610 57.337 58.000 -0.089 0.000 1.219 210 F CB 0.556 39.508 39.000 -0.080 0.000 1.051 210 F HN 0.134 nan 8.300 nan 0.000 0.568 211 A N 1.792 124.604 122.820 -0.015 0.000 2.531 211 A HA 0.310 4.630 4.320 -0.000 0.000 0.236 211 A C 0.114 177.729 177.584 0.052 0.000 1.062 211 A CA 0.252 52.263 52.037 -0.044 0.000 0.760 211 A CB 0.180 19.189 19.000 0.015 0.000 0.995 211 A HN 0.337 nan 8.150 nan 0.000 0.501 212 K N 1.880 122.312 120.400 0.052 0.000 2.513 212 K HA 0.395 4.715 4.320 -0.000 0.000 0.251 212 K C -0.378 176.249 176.600 0.045 0.000 0.939 212 K CA -0.460 55.853 56.287 0.044 0.000 0.793 212 K CB 1.469 33.989 32.500 0.033 0.000 1.241 212 K HN 0.810 nan 8.250 nan 0.000 0.431 213 E N 0.772 120.995 120.200 0.039 0.000 2.409 213 E HA 0.043 4.393 4.350 -0.000 0.000 0.257 213 E C -0.466 176.137 176.600 0.005 0.000 1.150 213 E CA 0.202 56.619 56.400 0.029 0.000 0.942 213 E CB 0.659 30.374 29.700 0.025 0.000 0.979 213 E HN 0.612 nan 8.360 nan 0.000 0.447 214 T N -0.505 114.045 114.554 -0.007 0.000 3.483 214 T HA 0.348 4.698 4.350 -0.000 0.000 0.258 214 T C -0.613 174.066 174.700 -0.036 0.000 1.013 214 T CA -0.324 61.757 62.100 -0.032 0.000 1.078 214 T CB -0.230 68.605 68.868 -0.054 0.000 1.111 214 T HN 0.436 nan 8.240 nan 0.000 0.538 228 Y N -0.283 119.756 120.300 -0.434 0.000 2.616 228 Y HA 0.045 4.595 4.550 -0.000 0.000 0.296 228 Y C 1.452 177.250 175.900 -0.170 0.000 1.154 228 Y CA 1.013 58.988 58.100 -0.207 0.000 1.325 228 Y CB -0.937 37.504 38.460 -0.033 0.000 1.007 228 Y HN 0.418 nan 8.280 nan 0.000 0.542 229 Y N -2.135 117.991 120.300 -0.290 0.000 2.444 229 Y HA 0.430 4.980 4.550 -0.000 0.000 0.252 229 Y C 0.893 176.754 175.900 -0.065 0.000 1.091 229 Y CA -1.133 56.888 58.100 -0.133 0.000 1.276 229 Y CB -1.032 37.230 38.460 -0.330 0.000 1.170 229 Y HN -0.066 nan 8.280 nan 0.000 0.517 230 V N 2.053 121.766 119.914 -0.334 0.000 3.432 230 V HA 0.493 4.613 4.120 -0.000 0.000 0.304 230 V C 0.495 176.575 176.094 -0.023 0.000 1.107 230 V CA -0.208 62.032 62.300 -0.098 0.000 1.153 230 V CB 0.757 32.468 31.823 -0.186 0.000 1.072 230 V HN 0.524 nan 8.190 nan 0.000 0.485 231 A N 5.345 128.171 122.820 0.010 0.000 2.306 231 A HA 0.753 5.073 4.320 -0.000 0.000 0.330 231 A C -1.585 176.006 177.584 0.011 0.000 1.146 231 A CA -1.303 50.749 52.037 0.024 0.000 0.827 231 A CB 1.091 20.112 19.000 0.035 0.000 1.178 231 A HN 0.703 nan 8.150 nan 0.000 0.490 232 P HA -0.127 nan 4.420 nan 0.000 0.217 232 P C 0.593 177.899 177.300 0.010 0.000 1.151 232 P CA 1.313 64.421 63.100 0.012 0.000 0.828 232 P CB 0.155 31.867 31.700 0.021 0.000 0.788 233 E N 0.133 120.342 120.200 0.016 0.000 2.097 233 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 233 E C 2.142 178.746 176.600 0.006 0.000 1.000 233 E CA 1.099 57.507 56.400 0.013 0.000 0.804 233 E CB -1.453 28.259 29.700 0.020 0.000 0.740 233 E HN 0.075 nan 8.360 nan 0.000 0.454 234 V N 0.840 120.759 119.914 0.007 0.000 2.270 234 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 234 V C 1.393 177.483 176.094 -0.006 0.000 1.043 234 V CA 0.968 63.270 62.300 0.003 0.000 1.014 234 V CB -0.465 31.363 31.823 0.008 0.000 0.645 234 V HN 0.268 nan 8.190 nan 0.000 0.447 235 L N 1.913 123.129 121.223 -0.012 0.000 3.783 235 L HA 0.162 4.502 4.340 -0.000 0.000 0.267 235 L C 1.002 177.865 176.870 -0.013 0.000 1.502 235 L CA 0.612 55.443 54.840 -0.016 0.000 1.111 235 L CB -2.033 40.015 42.059 -0.019 0.000 1.424 235 L HN 0.515 nan 8.230 nan 0.000 0.439 236 G N 1.772 110.565 108.800 -0.012 0.000 2.870 236 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.685 236 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.685 236 G C -1.657 173.232 174.900 -0.017 0.000 1.556 236 G CA -0.530 44.561 45.100 -0.014 0.000 1.042 236 G HN 0.408 nan 8.290 nan 0.000 0.592 237 P HA -0.033 nan 4.420 nan 0.000 0.198 237 P C 0.529 177.804 177.300 -0.041 0.000 1.043 237 P CA 1.587 64.669 63.100 -0.031 0.000 0.892 237 P CB -0.005 31.671 31.700 -0.041 0.000 0.701 238 E N -1.668 118.493 120.200 -0.065 0.000 7.438 238 E HA -0.066 4.284 4.350 -0.000 0.000 0.230 238 E C -0.744 175.777 176.600 -0.133 0.000 0.890 238 E CA -0.168 56.181 56.400 -0.084 0.000 1.606 238 E CB -0.235 29.431 29.700 -0.057 0.000 0.905 238 E HN 0.028 nan 8.360 nan 0.000 0.266 239 K N 2.923 123.196 120.400 -0.211 0.000 2.127 239 K HA 0.177 4.497 4.320 -0.000 0.000 0.240 239 K C 0.879 177.273 176.600 -0.344 0.000 1.024 239 K CA 0.051 56.078 56.287 -0.433 0.000 0.918 239 K CB -0.044 32.163 32.500 -0.489 0.000 1.108 239 K HN 0.494 nan 8.250 nan 0.000 0.485 240 Y N 0.447 120.733 120.300 -0.023 0.000 2.465 240 Y HA -0.269 4.281 4.550 -0.000 0.000 0.289 240 Y C 1.544 177.428 175.900 -0.027 0.000 1.150 240 Y CA 0.315 58.402 58.100 -0.022 0.000 1.293 240 Y CB -0.299 38.149 38.460 -0.020 0.000 0.977 240 Y HN 0.550 nan 8.280 nan 0.000 0.556 241 D N 1.205 121.588 120.400 -0.029 0.000 3.866 241 D HA -0.303 4.337 4.640 -0.000 0.000 0.210 241 D C 1.736 178.041 176.300 0.008 0.000 1.279 241 D CA 2.343 56.334 54.000 -0.015 0.000 0.868 241 D CB -0.284 40.480 40.800 -0.059 0.000 0.938 241 D HN 0.456 nan 8.370 nan 0.000 0.571 242 K N 0.170 120.532 120.400 -0.063 0.000 2.057 242 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 242 K C 2.309 178.951 176.600 0.070 0.000 1.050 242 K CA 1.350 57.563 56.287 -0.124 0.000 0.935 242 K CB -0.267 31.919 32.500 -0.522 0.000 0.715 242 K HN 0.232 nan 8.250 nan 0.000 0.439 243 S N 1.456 117.208 115.700 0.088 0.000 2.392 243 S HA -0.316 4.154 4.470 -0.000 0.000 0.232 243 S C 2.317 177.016 174.600 0.165 0.000 1.041 243 S CA 1.562 59.846 58.200 0.140 0.000 1.026 243 S CB -1.133 62.154 63.200 0.145 0.000 0.845 243 S HN 0.435 nan 8.310 nan 0.000 0.465 244 C N 2.177 121.558 119.300 0.134 0.000 2.349 244 C HA -0.196 4.264 4.460 -0.000 0.000 0.274 244 C C 2.508 177.608 174.990 0.182 0.000 1.178 244 C CA 1.791 60.885 59.018 0.126 0.000 1.769 244 C CB -1.749 26.042 27.740 0.084 0.000 2.047 244 C HN 0.659 nan 8.230 nan 0.000 0.448 245 D N -0.090 120.414 120.400 0.174 0.000 2.104 245 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 245 D C 2.173 178.526 176.300 0.089 0.000 0.994 245 D CA 1.337 55.420 54.000 0.138 0.000 0.830 245 D CB -0.499 40.413 40.800 0.187 0.000 0.959 245 D HN 0.394 nan 8.370 nan 0.000 0.452 246 M N -0.359 119.317 119.600 0.126 0.000 2.202 246 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 246 M C 2.078 178.430 176.300 0.087 0.000 1.063 246 M CA 0.809 56.141 55.300 0.053 0.000 1.097 246 M CB -1.150 31.513 32.600 0.105 0.000 1.382 246 M HN 0.360 nan 8.290 nan 0.000 0.413 247 W N 1.353 122.651 121.300 -0.003 0.000 2.380 247 W HA -0.163 4.497 4.660 -0.000 0.000 0.317 247 W C 2.047 178.557 176.519 -0.015 0.000 1.196 247 W CA 1.813 59.159 57.345 0.002 0.000 1.307 247 W CB -0.696 28.772 29.460 0.013 0.000 1.157 247 W HN 0.214 nan 8.180 nan 0.000 0.483 248 S N 1.869 117.674 115.700 0.174 0.000 2.389 248 S HA -0.294 4.176 4.470 -0.000 0.000 0.231 248 S C 1.807 176.347 174.600 -0.101 0.000 1.052 248 S CA 2.042 60.263 58.200 0.034 0.000 1.053 248 S CB -0.998 62.231 63.200 0.049 0.000 0.886 248 S HN 0.288 nan 8.310 nan 0.000 0.456 249 L N 1.327 122.473 121.223 -0.128 0.000 2.046 249 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 249 L C 2.455 179.221 176.870 -0.173 0.000 1.077 249 L CA 1.748 56.469 54.840 -0.199 0.000 0.747 249 L CB -1.016 40.825 42.059 -0.363 0.000 0.896 249 L HN 0.393 nan 8.230 nan 0.000 0.432 250 G N -1.792 106.880 108.800 -0.213 0.000 2.443 250 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 250 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 250 G C 1.502 176.245 174.900 -0.263 0.000 1.131 250 G CA 0.852 45.821 45.100 -0.218 0.000 0.775 250 G HN 0.289 nan 8.290 nan 0.000 0.547 251 V N 1.155 120.852 119.914 -0.362 0.000 2.270 251 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 251 V C 2.753 178.824 176.094 -0.039 0.000 1.043 251 V CA 1.530 63.665 62.300 -0.276 0.000 1.014 251 V CB -0.451 31.220 31.823 -0.252 0.000 0.645 251 V HN 0.371 nan 8.190 nan 0.000 0.447 252 I N -0.372 120.210 120.570 0.019 0.000 2.163 252 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 252 I C 2.536 178.753 176.117 0.167 0.000 1.085 252 I CA 2.321 63.720 61.300 0.164 0.000 1.347 252 I CB -0.314 37.773 38.000 0.145 0.000 1.044 252 I HN 0.337 nan 8.210 nan 0.000 0.408 253 M N -0.571 119.086 119.600 0.094 0.000 2.296 253 M HA -0.265 4.215 4.480 -0.000 0.000 0.265 253 M C 2.349 178.691 176.300 0.070 0.000 1.064 253 M CA 1.772 57.135 55.300 0.105 0.000 1.109 253 M CB -0.164 32.496 32.600 0.101 0.000 1.396 253 M HN 0.257 nan 8.290 nan 0.000 0.430 254 Y N 1.173 121.452 120.300 -0.035 0.000 2.130 254 Y HA -0.170 4.380 4.550 -0.000 0.000 0.287 254 Y C 1.857 177.719 175.900 -0.063 0.000 1.124 254 Y CA 2.082 60.190 58.100 0.013 0.000 1.118 254 Y CB -0.363 38.022 38.460 -0.124 0.000 0.994 254 Y HN 0.177 nan 8.280 nan 0.000 0.497 255 I N 0.036 120.694 120.570 0.147 0.000 2.151 255 I HA -0.379 3.791 4.170 -0.000 0.000 0.243 255 I C 2.461 178.512 176.117 -0.110 0.000 1.080 255 I CA 1.537 62.819 61.300 -0.030 0.000 1.339 255 I CB -0.624 37.345 38.000 -0.052 0.000 1.039 255 I HN 0.305 nan 8.210 nan 0.000 0.409 256 L N 0.190 121.447 121.223 0.057 0.000 2.189 256 L HA -0.226 4.114 4.340 -0.000 0.000 0.214 256 L C 2.269 178.925 176.870 -0.356 0.000 1.097 256 L CA 1.364 56.182 54.840 -0.036 0.000 0.764 256 L CB -0.191 41.898 42.059 0.051 0.000 0.900 256 L HN 0.359 nan 8.230 nan 0.000 0.436 257 L N -1.507 119.448 121.223 -0.446 0.000 2.529 257 L HA -0.042 4.298 4.340 -0.000 0.000 0.223 257 L C 1.726 178.023 176.870 -0.956 0.000 1.113 257 L CA 0.204 54.649 54.840 -0.659 0.000 0.861 257 L CB 0.226 41.854 42.059 -0.718 0.000 1.012 257 L HN 0.525 nan 8.230 nan 0.000 0.461 258 C N -4.677 114.065 119.300 -0.930 0.000 4.343 258 C HA 0.548 5.008 4.460 -0.000 0.000 0.364 258 C C 1.488 176.080 174.990 -0.662 0.000 1.825 258 C CA 0.013 58.440 59.018 -0.986 0.000 1.833 258 C CB 0.293 27.110 27.740 -1.538 0.000 3.065 258 C HN 0.545 nan 8.230 nan 0.000 0.632 259 G N 0.905 109.388 108.800 -0.528 0.000 2.176 259 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.253 259 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.253 259 G C -0.321 174.455 174.900 -0.207 0.000 0.979 259 G CA 1.083 45.976 45.100 -0.345 0.000 0.641 259 G HN 1.701 nan 8.290 nan 0.000 0.530 260 Y N -1.862 118.367 120.300 -0.118 0.000 2.588 260 Y HA 0.816 5.366 4.550 -0.000 0.000 0.343 260 Y C -2.758 173.202 175.900 0.100 0.000 1.065 260 Y CA -3.050 55.041 58.100 -0.014 0.000 1.038 260 Y CB 0.778 39.251 38.460 0.020 0.000 1.297 260 Y HN 0.059 nan 8.280 nan 0.000 0.467 261 P HA 0.175 nan 4.420 nan 0.000 0.274 261 P C -2.329 174.772 177.300 -0.333 0.000 1.237 261 P CA -1.666 61.433 63.100 -0.002 0.000 0.793 261 P CB 1.583 33.316 31.700 0.054 0.000 0.977 262 P HA 0.081 nan 4.420 nan 0.000 0.230 262 P C -0.155 176.467 177.300 -1.129 0.000 1.168 262 P CA 0.758 62.935 63.100 -1.539 0.000 0.793 262 P CB 0.270 30.481 31.700 -2.482 0.000 0.851 263 F N -0.323 119.468 119.950 -0.266 0.000 2.388 263 F HA 0.364 4.891 4.527 -0.000 0.000 0.358 263 F C 0.985 176.803 175.800 0.030 0.000 1.122 263 F CA -1.137 56.826 58.000 -0.061 0.000 1.056 263 F CB 0.892 39.903 39.000 0.018 0.000 1.155 263 F HN -0.188 nan 8.300 nan 0.000 0.461 274 G N 0.074 108.879 108.800 0.007 0.000 2.623 274 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.214 274 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.214 274 G C 1.298 176.216 174.900 0.030 0.000 1.138 274 G CA 0.810 45.919 45.100 0.015 0.000 0.794 274 G HN 0.283 nan 8.290 nan 0.000 0.535 275 M N -0.194 119.428 119.600 0.037 0.000 2.160 275 M HA 0.161 4.641 4.480 -0.000 0.000 0.264 275 M C 2.517 178.814 176.300 -0.004 0.000 1.073 275 M CA 1.135 56.471 55.300 0.060 0.000 1.142 275 M CB -0.086 32.565 32.600 0.084 0.000 1.358 275 M HN 0.083 nan 8.290 nan 0.000 0.422 276 K N -0.148 120.237 120.400 -0.025 0.000 2.052 276 K HA -0.217 4.103 4.320 -0.000 0.000 0.215 276 K C 1.640 178.180 176.600 -0.099 0.000 1.053 276 K CA 2.619 58.865 56.287 -0.069 0.000 0.934 276 K CB -0.409 32.058 32.500 -0.055 0.000 0.717 276 K HN 0.561 nan 8.250 nan 0.000 0.450 277 T N -1.513 113.003 114.554 -0.064 0.000 3.055 277 T HA 0.006 4.356 4.350 -0.000 0.000 0.265 277 T C 1.696 176.355 174.700 -0.069 0.000 1.111 277 T CA 0.527 62.587 62.100 -0.067 0.000 1.118 277 T CB -0.006 68.839 68.868 -0.039 0.000 0.909 277 T HN 0.161 nan 8.240 nan 0.000 0.501 278 R N 0.076 120.545 120.500 -0.051 0.000 2.200 278 R HA 0.324 4.664 4.340 -0.000 0.000 0.208 278 R C 2.125 178.287 176.300 -0.229 0.000 1.033 278 R CA 0.502 56.600 56.100 -0.003 0.000 1.000 278 R CB -0.204 30.191 30.300 0.159 0.000 0.906 278 R HN 0.430 nan 8.270 nan 0.000 0.462 279 I N -0.016 120.283 120.570 -0.451 0.000 2.406 279 I HA -0.180 3.990 4.170 -0.000 0.000 0.249 279 I C 2.199 178.046 176.117 -0.449 0.000 1.122 279 I CA 0.993 61.789 61.300 -0.840 0.000 1.431 279 I CB -0.056 37.609 38.000 -0.558 0.000 1.087 279 I HN 0.082 nan 8.210 nan 0.000 0.424 280 R N 0.180 120.515 120.500 -0.276 0.000 2.062 280 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 280 R C 2.277 178.498 176.300 -0.132 0.000 1.136 280 R CA 1.276 57.257 56.100 -0.200 0.000 0.948 280 R CB -0.287 29.927 30.300 -0.143 0.000 0.845 280 R HN 0.192 nan 8.270 nan 0.000 0.430 281 M N -0.487 119.056 119.600 -0.095 0.000 2.279 281 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 281 M C 1.071 177.369 176.300 -0.004 0.000 1.062 281 M CA 1.451 56.723 55.300 -0.046 0.000 1.099 281 M CB -0.875 31.705 32.600 -0.032 0.000 1.394 281 M HN 0.561 nan 8.290 nan 0.000 0.426 282 G N 1.759 110.583 108.800 0.040 0.000 2.248 282 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.263 282 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.263 282 G C -0.173 174.817 174.900 0.151 0.000 1.082 282 G CA -0.125 45.112 45.100 0.229 0.000 0.863 282 G HN 0.549 nan 8.290 nan 0.000 0.495 283 Q N -0.257 119.680 119.800 0.229 0.000 2.456 283 Q HA 0.556 4.896 4.340 -0.000 0.000 0.234 283 Q C -0.053 176.074 176.000 0.212 0.000 1.061 283 Q CA -0.462 55.403 55.803 0.103 0.000 0.896 283 Q CB 0.398 29.186 28.738 0.083 0.000 1.233 283 Q HN 0.782 nan 8.270 nan 0.000 0.506 284 Y N -0.989 119.282 120.300 -0.049 0.000 2.625 284 Y HA 0.674 5.224 4.550 -0.000 0.000 0.338 284 Y C -0.713 174.951 175.900 -0.392 0.000 1.123 284 Y CA -1.347 56.576 58.100 -0.295 0.000 1.046 284 Y CB 1.509 39.568 38.460 -0.668 0.000 1.299 284 Y HN 0.195 nan 8.280 nan 0.000 0.464 285 E N 0.541 120.580 120.200 -0.268 0.000 2.393 285 E HA 0.490 4.840 4.350 -0.000 0.000 0.265 285 E C -1.894 174.369 176.600 -0.561 0.000 0.941 285 E CA -1.135 55.038 56.400 -0.379 0.000 0.801 285 E CB 2.520 32.129 29.700 -0.152 0.000 1.313 285 E HN 0.617 nan 8.360 nan 0.000 0.435 286 F N 2.110 121.845 119.950 -0.359 0.000 2.366 286 F HA 0.267 4.794 4.527 -0.000 0.000 0.328 286 F C -1.985 173.544 175.800 -0.451 0.000 1.180 286 F CA -1.944 55.501 58.000 -0.924 0.000 1.232 286 F CB 0.795 39.222 39.000 -0.954 0.000 1.513 286 F HN 0.019 nan 8.300 nan 0.000 0.540 287 P HA 0.031 nan 4.420 nan 0.000 0.269 287 P C -0.649 176.849 177.300 0.331 0.000 1.209 287 P CA -0.110 63.118 63.100 0.213 0.000 0.776 287 P CB 0.863 32.722 31.700 0.265 0.000 0.876 288 N N 2.803 121.622 118.700 0.199 0.000 2.493 288 N HA 0.219 4.959 4.740 -0.000 0.000 0.275 288 N C -1.116 174.466 175.510 0.119 0.000 1.186 288 N CA -1.762 51.381 53.050 0.156 0.000 0.978 288 N CB -0.552 38.000 38.487 0.108 0.000 1.184 288 N HN 0.354 nan 8.380 nan 0.000 0.487 289 P HA 0.020 nan 4.420 nan 0.000 0.224 289 P C 0.325 177.522 177.300 -0.171 0.000 1.157 289 P CA 0.818 63.927 63.100 0.016 0.000 0.799 289 P CB 0.502 32.248 31.700 0.076 0.000 0.809 290 E N -0.023 119.985 120.200 -0.320 0.000 2.136 290 E HA -0.195 4.155 4.350 -0.000 0.000 0.202 290 E C 1.101 177.392 176.600 -0.515 0.000 1.019 290 E CA 1.663 57.635 56.400 -0.714 0.000 0.819 290 E CB -0.955 28.521 29.700 -0.372 0.000 0.739 290 E HN 0.485 nan 8.360 nan 0.000 0.458 291 W N -0.144 121.052 121.300 -0.174 0.000 3.239 291 W HA 0.263 4.923 4.660 -0.000 0.000 0.348 291 W C 1.644 178.116 176.519 -0.079 0.000 1.183 291 W CA 0.115 57.381 57.345 -0.130 0.000 1.819 291 W CB -0.111 29.303 29.460 -0.077 0.000 1.091 291 W HN -0.090 nan 8.180 nan 0.000 0.629 292 S N 1.236 117.012 115.700 0.127 0.000 2.420 292 S HA -0.236 4.234 4.470 -0.000 0.000 0.237 292 S C 1.456 176.101 174.600 0.076 0.000 1.023 292 S CA 1.897 60.157 58.200 0.100 0.000 0.991 292 S CB -0.239 63.008 63.200 0.079 0.000 0.792 292 S HN 0.475 nan 8.310 nan 0.000 0.488 293 E N 0.269 120.504 120.200 0.057 0.000 2.758 293 E HA 0.262 4.612 4.350 -0.000 0.000 0.215 293 E C -0.468 176.142 176.600 0.017 0.000 0.985 293 E CA -0.207 56.215 56.400 0.037 0.000 1.102 293 E CB -0.401 29.322 29.700 0.039 0.000 1.042 293 E HN 0.240 nan 8.360 nan 0.000 0.480 294 V N 2.467 122.392 119.914 0.018 0.000 2.509 294 V HA 0.264 4.384 4.120 -0.000 0.000 0.284 294 V C 0.656 176.737 176.094 -0.021 0.000 1.047 294 V CA -0.441 61.853 62.300 -0.009 0.000 0.952 294 V CB 1.462 33.292 31.823 0.012 0.000 0.988 294 V HN 0.387 nan 8.190 nan 0.000 0.469 295 S N 2.310 117.985 115.700 -0.042 0.000 2.564 295 S HA 0.140 4.610 4.470 -0.000 0.000 0.278 295 S C 0.979 175.520 174.600 -0.098 0.000 1.333 295 S CA -0.123 58.052 58.200 -0.042 0.000 1.048 295 S CB 1.266 64.465 63.200 -0.003 0.000 0.900 295 S HN 0.795 nan 8.310 nan 0.000 0.505 296 E N 1.668 121.830 120.200 -0.065 0.000 2.097 296 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 296 E C 1.819 178.362 176.600 -0.095 0.000 1.000 296 E CA 2.171 58.524 56.400 -0.078 0.000 0.804 296 E CB -0.451 29.231 29.700 -0.030 0.000 0.740 296 E HN 0.917 nan 8.360 nan 0.000 0.454 297 E N -0.481 119.685 120.200 -0.058 0.000 2.130 297 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 297 E C 1.924 178.435 176.600 -0.148 0.000 0.998 297 E CA 1.746 58.130 56.400 -0.026 0.000 0.806 297 E CB -0.012 29.718 29.700 0.050 0.000 0.738 297 E HN 0.261 nan 8.360 nan 0.000 0.459 298 V N 1.062 120.784 119.914 -0.320 0.000 2.283 298 V HA -0.210 3.910 4.120 -0.000 0.000 0.243 298 V C 2.328 178.145 176.094 -0.461 0.000 1.039 298 V CA 2.053 63.990 62.300 -0.605 0.000 1.016 298 V CB -0.452 30.935 31.823 -0.727 0.000 0.650 298 V HN 0.224 nan 8.190 nan 0.000 0.449 299 K N -0.574 119.558 120.400 -0.446 0.000 2.063 299 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 299 K C 2.161 178.654 176.600 -0.178 0.000 1.048 299 K CA 1.942 57.864 56.287 -0.608 0.000 0.928 299 K CB -0.346 31.639 32.500 -0.859 0.000 0.713 299 K HN 0.251 nan 8.250 nan 0.000 0.442 300 M N 1.096 120.632 119.600 -0.108 0.000 2.108 300 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 300 M C 1.913 178.230 176.300 0.028 0.000 1.066 300 M CA 1.289 56.596 55.300 0.010 0.000 1.107 300 M CB -0.354 32.261 32.600 0.025 0.000 1.356 300 M HN 0.131 nan 8.290 nan 0.000 0.406 301 L N 0.048 121.237 121.223 -0.057 0.000 2.046 301 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 301 L C 2.109 178.969 176.870 -0.017 0.000 1.077 301 L CA 1.795 56.593 54.840 -0.070 0.000 0.747 301 L CB -0.750 41.084 42.059 -0.376 0.000 0.896 301 L HN 0.380 nan 8.230 nan 0.000 0.432 302 I N -0.752 119.785 120.570 -0.055 0.000 2.264 302 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 302 I C 2.604 178.772 176.117 0.085 0.000 1.111 302 I CA 1.267 62.579 61.300 0.019 0.000 1.382 302 I CB -0.740 37.330 38.000 0.117 0.000 1.060 302 I HN 0.356 nan 8.210 nan 0.000 0.418 303 R N 0.793 121.397 120.500 0.173 0.000 2.115 303 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 303 R C 1.755 178.160 176.300 0.175 0.000 1.111 303 R CA 1.369 57.611 56.100 0.237 0.000 0.976 303 R CB -0.221 30.220 30.300 0.235 0.000 0.870 303 R HN 0.386 nan 8.270 nan 0.000 0.445 304 N N -0.060 118.722 118.700 0.137 0.000 2.463 304 N HA 0.013 4.753 4.740 -0.000 0.000 0.181 304 N C 1.298 176.891 175.510 0.138 0.000 1.078 304 N CA 0.456 53.589 53.050 0.138 0.000 0.902 304 N CB 0.258 38.829 38.487 0.139 0.000 0.970 304 N HN 0.135 nan 8.380 nan 0.000 0.451 305 L N -0.562 120.723 121.223 0.104 0.000 2.202 305 L HA 0.126 4.466 4.340 -0.000 0.000 0.205 305 L C 0.927 177.832 176.870 0.057 0.000 1.083 305 L CA 0.593 55.475 54.840 0.070 0.000 0.790 305 L CB 0.013 42.072 42.059 0.000 0.000 0.942 305 L HN 0.141 nan 8.230 nan 0.000 0.452 306 L N 0.057 121.272 121.223 -0.012 0.000 2.688 306 L HA 0.095 4.435 4.340 -0.000 0.000 0.234 306 L C 0.443 177.557 176.870 0.407 0.000 1.192 306 L CA -0.126 54.678 54.840 -0.061 0.000 0.984 306 L CB -0.320 41.509 42.059 -0.383 0.000 1.232 306 L HN 0.043 nan 8.230 nan 0.000 0.465 307 K N 0.780 121.381 120.400 0.336 0.000 2.451 307 K HA 0.006 4.326 4.320 -0.000 0.000 0.280 307 K C 1.405 178.192 176.600 0.313 0.000 1.020 307 K CA 0.311 56.772 56.287 0.290 0.000 1.008 307 K CB 1.214 33.826 32.500 0.186 0.000 0.917 307 K HN 0.178 nan 8.250 nan 0.000 0.478 308 T N -1.464 113.212 114.554 0.203 0.000 3.023 308 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 308 T C 0.679 175.360 174.700 -0.032 0.000 1.093 308 T CA 0.244 62.383 62.100 0.065 0.000 1.129 308 T CB 0.123 68.998 68.868 0.011 0.000 0.899 308 T HN 0.410 nan 8.240 nan 0.000 0.491 309 E N 2.876 123.075 120.200 -0.002 0.000 2.152 309 E HA 0.272 4.622 4.350 -0.000 0.000 0.285 309 E C -1.873 174.692 176.600 -0.059 0.000 1.043 309 E CA -3.141 53.224 56.400 -0.060 0.000 0.839 309 E CB 1.292 30.967 29.700 -0.041 0.000 1.069 309 E HN 0.015 nan 8.360 nan 0.000 0.399 310 P HA -0.180 nan 4.420 nan 0.000 0.216 310 P C 1.141 178.425 177.300 -0.026 0.000 1.150 310 P CA 1.758 64.800 63.100 -0.096 0.000 0.843 310 P CB 0.104 31.653 31.700 -0.251 0.000 0.787 311 T N -2.844 111.668 114.554 -0.070 0.000 3.014 311 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 311 T C 1.905 176.622 174.700 0.029 0.000 1.078 311 T CA 0.780 62.880 62.100 -0.001 0.000 1.135 311 T CB -0.695 68.160 68.868 -0.023 0.000 0.895 311 T HN 0.057 nan 8.240 nan 0.000 0.480 312 Q N 0.047 119.860 119.800 0.022 0.000 2.436 312 Q HA 0.125 4.465 4.340 -0.000 0.000 0.209 312 Q C 1.066 177.113 176.000 0.079 0.000 0.965 312 Q CA 0.130 55.961 55.803 0.047 0.000 0.910 312 Q CB 0.113 28.877 28.738 0.043 0.000 0.980 312 Q HN 0.474 nan 8.270 nan 0.000 0.491 313 R N 0.703 121.258 120.500 0.091 0.000 2.539 313 R HA 0.141 4.481 4.340 -0.000 0.000 0.275 313 R C 0.054 176.430 176.300 0.127 0.000 1.077 313 R CA -0.194 55.983 56.100 0.127 0.000 1.097 313 R CB 0.560 30.950 30.300 0.150 0.000 1.018 313 R HN 0.114 nan 8.270 nan 0.000 0.483 314 M N 2.278 121.964 119.600 0.143 0.000 2.252 314 M HA -0.027 4.453 4.480 -0.000 0.000 0.321 314 M C -0.025 176.371 176.300 0.160 0.000 1.070 314 M CA 0.765 56.160 55.300 0.158 0.000 1.143 314 M CB 0.661 33.381 32.600 0.200 0.000 1.498 314 M HN 0.758 nan 8.290 nan 0.000 0.445 315 T N 1.555 116.209 114.554 0.166 0.000 2.929 315 T HA 0.269 4.619 4.350 -0.000 0.000 0.284 315 T C 0.812 175.637 174.700 0.210 0.000 1.014 315 T CA -0.971 61.229 62.100 0.167 0.000 1.051 315 T CB 1.085 70.035 68.868 0.138 0.000 1.028 315 T HN 0.707 nan 8.240 nan 0.000 0.485 316 I N 2.185 122.887 120.570 0.220 0.000 2.502 316 I HA -0.101 4.069 4.170 -0.000 0.000 0.258 316 I C 2.188 178.452 176.117 0.245 0.000 1.172 316 I CA 1.805 63.236 61.300 0.218 0.000 1.430 316 I CB -0.636 37.486 38.000 0.204 0.000 1.086 316 I HN 0.910 nan 8.210 nan 0.000 0.440 317 T N 0.218 114.893 114.554 0.203 0.000 2.851 317 T HA -0.091 4.259 4.350 -0.000 0.000 0.262 317 T C 1.661 176.467 174.700 0.177 0.000 1.043 317 T CA 1.387 63.591 62.100 0.173 0.000 1.140 317 T CB -0.175 68.771 68.868 0.131 0.000 0.872 317 T HN 0.483 nan 8.240 nan 0.000 0.446 318 E N 0.616 120.926 120.200 0.183 0.000 2.118 318 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 318 E C 1.858 178.591 176.600 0.223 0.000 0.992 318 E CA 1.005 57.510 56.400 0.174 0.000 0.804 318 E CB -0.333 29.467 29.700 0.167 0.000 0.741 318 E HN 0.483 nan 8.360 nan 0.000 0.458 319 F N 1.377 121.406 119.950 0.132 0.000 2.075 319 F HA -0.209 4.318 4.527 -0.000 0.000 0.297 319 F C 2.229 178.116 175.800 0.144 0.000 1.113 319 F CA 1.291 59.374 58.000 0.139 0.000 1.218 319 F CB -0.005 39.054 39.000 0.098 0.000 0.984 319 F HN -0.077 nan 8.300 nan 0.000 0.472 320 M N 0.303 120.044 119.600 0.234 0.000 2.539 320 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 320 M C 1.173 177.494 176.300 0.034 0.000 1.069 320 M CA 1.098 56.466 55.300 0.113 0.000 1.081 320 M CB -1.342 31.358 32.600 0.167 0.000 1.412 320 M HN 0.268 nan 8.290 nan 0.000 0.482 321 N N -1.271 117.463 118.700 0.057 0.000 2.250 321 N HA -0.033 4.707 4.740 -0.000 0.000 0.190 321 N C 0.378 175.914 175.510 0.043 0.000 1.116 321 N CA 0.070 53.147 53.050 0.045 0.000 0.881 321 N CB 0.266 38.785 38.487 0.053 0.000 1.006 321 N HN 0.347 nan 8.380 nan 0.000 0.491 322 H N 2.415 121.446 119.070 -0.064 0.000 2.871 322 H HA 0.069 4.625 4.556 -0.000 0.000 0.355 322 H C -1.634 173.673 175.328 -0.035 0.000 1.092 322 H CA -0.824 55.194 56.048 -0.049 0.000 1.420 322 H CB 1.554 31.259 29.762 -0.096 0.000 1.400 322 H HN -0.057 nan 8.280 nan 0.000 0.604 323 P HA -0.117 nan 4.420 nan 0.000 0.217 323 P C 1.431 178.897 177.300 0.278 0.000 1.151 323 P CA 1.092 64.296 63.100 0.174 0.000 0.828 323 P CB -0.179 31.562 31.700 0.068 0.000 0.788 324 W N 0.178 121.644 121.300 0.277 0.000 2.364 324 W HA -0.152 4.508 4.660 -0.000 0.000 0.281 324 W C 1.532 177.990 176.519 -0.102 0.000 1.219 324 W CA 1.336 58.681 57.345 -0.000 0.000 1.220 324 W CB -0.302 29.057 29.460 -0.168 0.000 1.127 324 W HN -0.179 nan 8.180 nan 0.000 0.556 325 I N -0.730 119.846 120.570 0.010 0.000 2.628 325 I HA -0.192 3.978 4.170 -0.000 0.000 0.255 325 I C 2.281 178.311 176.117 -0.145 0.000 1.119 325 I CA 0.888 62.073 61.300 -0.192 0.000 1.448 325 I CB -1.355 36.449 38.000 -0.326 0.000 1.133 325 I HN 0.002 nan 8.210 nan 0.000 0.438 326 M N 0.816 120.381 119.600 -0.059 0.000 2.091 326 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 326 M C 0.715 176.978 176.300 -0.062 0.000 1.076 326 M CA 1.615 56.889 55.300 -0.042 0.000 1.111 326 M CB -0.831 31.765 32.600 -0.007 0.000 1.291 326 M HN 0.233 nan 8.290 nan 0.000 0.417 327 Q N 0.571 120.338 119.800 -0.055 0.000 2.681 327 Q HA 0.196 4.536 4.340 -0.000 0.000 0.222 327 Q C 0.847 176.772 176.000 -0.125 0.000 1.258 327 Q CA -0.248 55.514 55.803 -0.069 0.000 1.014 327 Q CB 0.276 28.991 28.738 -0.039 0.000 1.384 327 Q HN 0.241 nan 8.270 nan 0.000 0.570 328 S N 0.946 116.548 115.700 -0.163 0.000 2.402 328 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 328 S C 2.136 176.627 174.600 -0.181 0.000 1.021 328 S CA 1.710 59.768 58.200 -0.236 0.000 0.974 328 S CB -0.051 63.019 63.200 -0.216 0.000 0.800 328 S HN 0.831 nan 8.310 nan 0.000 0.484 329 T N 0.768 115.250 114.554 -0.121 0.000 2.746 329 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 329 T C 1.562 176.214 174.700 -0.080 0.000 1.039 329 T CA 1.274 63.320 62.100 -0.091 0.000 1.142 329 T CB -0.300 68.529 68.868 -0.065 0.000 0.866 329 T HN 0.252 nan 8.240 nan 0.000 0.444 330 K N 0.390 120.746 120.400 -0.073 0.000 2.525 330 K HA 0.199 4.519 4.320 -0.000 0.000 0.192 330 K C -0.173 176.402 176.600 -0.043 0.000 1.029 330 K CA -0.132 56.129 56.287 -0.045 0.000 1.029 330 K CB 0.021 32.504 32.500 -0.027 0.000 0.814 330 K HN 0.286 nan 8.250 nan 0.000 0.503 331 V N 3.063 122.921 119.914 -0.093 0.000 2.546 331 V HA 0.161 4.281 4.120 -0.000 0.000 0.284 331 V C -2.239 173.826 176.094 -0.047 0.000 1.050 331 V CA -2.234 60.018 62.300 -0.081 0.000 0.981 331 V CB 1.096 32.767 31.823 -0.253 0.000 0.990 331 V HN 0.113 nan 8.190 nan 0.000 0.474 332 P HA -0.026 nan 4.420 nan 0.000 0.261 332 P C 0.297 177.602 177.300 0.009 0.000 1.173 332 P CA 0.294 63.405 63.100 0.018 0.000 0.760 332 P CB 0.317 32.047 31.700 0.051 0.000 0.783 333 Q N 0.795 120.593 119.800 -0.004 0.000 2.466 333 Q HA -0.019 4.321 4.340 -0.000 0.000 0.210 333 Q C 0.799 176.803 176.000 0.008 0.000 0.961 333 Q CA 0.372 56.169 55.803 -0.009 0.000 0.953 333 Q CB -0.563 28.162 28.738 -0.021 0.000 1.011 333 Q HN 0.539 nan 8.270 nan 0.000 0.516 334 T N 1.502 116.068 114.554 0.020 0.000 2.934 334 T HA 0.030 4.380 4.350 -0.000 0.000 0.321 334 T C -2.541 172.177 174.700 0.030 0.000 1.080 334 T CA -0.840 61.273 62.100 0.022 0.000 1.132 334 T CB 0.679 69.564 68.868 0.027 0.000 1.039 334 T HN -0.045 nan 8.240 nan 0.000 0.543 335 P HA 0.484 nan 4.420 nan 0.000 0.292 335 P C -0.944 176.358 177.300 0.005 0.000 1.283 335 P CA -0.843 62.267 63.100 0.017 0.000 0.835 335 P CB 0.885 32.577 31.700 -0.013 0.000 1.017 336 L N 2.641 123.859 121.223 -0.008 0.000 2.286 336 L HA 0.410 4.750 4.340 -0.000 0.000 0.265 336 L C 1.384 178.233 176.870 -0.035 0.000 1.012 336 L CA -0.741 54.070 54.840 -0.047 0.000 0.818 336 L CB -0.203 41.714 42.059 -0.237 0.000 1.337 336 L HN 0.437 nan 8.230 nan 0.000 0.438 337 H N -0.811 118.116 119.070 -0.240 0.000 2.555 337 H HA 0.020 4.576 4.556 -0.000 0.000 0.269 337 H C 1.498 176.702 175.328 -0.207 0.000 0.988 337 H CA 0.817 56.761 56.048 -0.175 0.000 1.178 337 H CB -0.283 29.398 29.762 -0.135 0.000 1.373 337 H HN 0.630 nan 8.280 nan 0.000 0.588 338 T N -0.682 113.740 114.554 -0.220 0.000 2.680 338 T HA -0.293 4.057 4.350 -0.000 0.000 0.268 338 T C 2.286 176.869 174.700 -0.196 0.000 1.033 338 T CA 1.957 63.859 62.100 -0.329 0.000 1.152 338 T CB -0.327 68.145 68.868 -0.660 0.000 0.859 338 T HN 0.407 nan 8.240 nan 0.000 0.452 339 S N 0.230 115.862 115.700 -0.113 0.000 2.357 339 S HA -0.051 4.419 4.470 -0.000 0.000 0.221 339 S C 2.151 176.732 174.600 -0.031 0.000 1.031 339 S CA 1.129 59.316 58.200 -0.022 0.000 0.982 339 S CB -0.215 63.019 63.200 0.055 0.000 0.853 339 S HN 0.487 nan 8.310 nan 0.000 0.458 340 R N 0.581 121.063 120.500 -0.031 0.000 2.096 340 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 340 R C 2.038 178.333 176.300 -0.008 0.000 1.134 340 R CA 2.204 58.293 56.100 -0.018 0.000 0.917 340 R CB -0.943 29.342 30.300 -0.025 0.000 0.832 340 R HN 0.346 nan 8.270 nan 0.000 0.430 341 V N 1.342 121.261 119.914 0.008 0.000 2.613 341 V HA -0.264 3.856 4.120 -0.000 0.000 0.259 341 V C 2.144 178.217 176.094 -0.035 0.000 1.099 341 V CA 1.504 63.819 62.300 0.026 0.000 1.115 341 V CB -0.486 31.377 31.823 0.066 0.000 0.686 341 V HN 0.317 nan 8.190 nan 0.000 0.481 342 L N -0.638 120.525 121.223 -0.100 0.000 2.249 342 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 342 L C 2.417 179.232 176.870 -0.093 0.000 1.090 342 L CA 1.435 56.164 54.840 -0.185 0.000 0.802 342 L CB -0.505 41.406 42.059 -0.247 0.000 0.947 342 L HN 0.318 nan 8.230 nan 0.000 0.453 343 K N -0.420 119.960 120.400 -0.033 0.000 2.044 343 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 343 K C 1.303 177.915 176.600 0.021 0.000 1.049 343 K CA 0.623 56.913 56.287 0.005 0.000 0.945 343 K CB -0.417 32.089 32.500 0.011 0.000 0.724 343 K HN 0.222 nan 8.250 nan 0.000 0.440 344 E N 1.474 121.685 120.200 0.018 0.000 2.506 344 E HA -0.150 4.200 4.350 -0.000 0.000 0.210 344 E C -0.441 176.188 176.600 0.047 0.000 1.325 344 E CA 0.315 56.733 56.400 0.031 0.000 1.273 344 E CB -0.022 29.697 29.700 0.031 0.000 1.276 344 E HN 0.180 nan 8.360 nan 0.000 0.442 345 D N -0.722 119.714 120.400 0.059 0.000 2.599 345 D HA -0.025 4.615 4.640 -0.000 0.000 0.472 345 D C 0.843 177.233 176.300 0.150 0.000 1.161 345 D CA -0.186 53.874 54.000 0.099 0.000 1.048 345 D CB -0.137 40.731 40.800 0.114 0.000 1.602 345 D HN 0.072 nan 8.370 nan 0.000 0.380 346 K N 1.188 121.667 120.400 0.132 0.000 2.520 346 K HA -0.162 4.158 4.320 -0.000 0.000 0.198 346 K C 1.303 178.022 176.600 0.198 0.000 1.045 346 K CA 1.079 57.482 56.287 0.194 0.000 0.934 346 K CB 0.350 32.933 32.500 0.138 0.000 0.766 346 K HN 0.315 nan 8.250 nan 0.000 0.483 347 E N 0.259 120.550 120.200 0.151 0.000 2.012 347 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 347 E C 1.892 178.566 176.600 0.124 0.000 0.977 347 E CA 1.236 57.705 56.400 0.115 0.000 0.832 347 E CB -0.238 29.512 29.700 0.083 0.000 0.790 347 E HN 0.379 nan 8.360 nan 0.000 0.466 348 R N 0.870 121.452 120.500 0.136 0.000 2.237 348 R HA -0.080 4.260 4.340 -0.000 0.000 0.219 348 R C 1.204 177.598 176.300 0.157 0.000 1.080 348 R CA 0.370 56.544 56.100 0.124 0.000 0.995 348 R CB -0.673 29.701 30.300 0.122 0.000 0.875 348 R HN 0.254 nan 8.270 nan 0.000 0.462 349 W N 2.410 123.733 121.300 0.040 0.000 2.315 349 W HA 0.204 4.864 4.660 -0.000 0.000 0.482 349 W C -0.749 175.783 176.519 0.022 0.000 0.955 349 W CA 0.961 58.320 57.345 0.023 0.000 1.803 349 W CB -0.418 29.051 29.460 0.014 0.000 1.718 349 W HN 0.458 nan 8.180 nan 0.000 0.332 350 E N 0.000 119.988 120.200 -0.353 0.000 2.725 350 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 350 E CA 0.000 56.205 56.400 -0.325 0.000 0.976 350 E CB 0.000 29.624 29.700 -0.126 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440