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 2hvl_1_A DATA FIRST_RESID 44 DATA SEQUENCE NTPREVTLHF LRTAGHPLTR WALQRQPPSP KQLEEEFLKI PSNFVSPEDL DATA SEQUENCE DIPGHASKDR YKTILPNPQS RVCLGRAQSQ EDGDYINANY IRGYDGKEKV DATA SEQUENCE YIATQGPMPN TVSDFWEMVW QEEVSLIVML TQLXXXXXXC VHYWPTEEET DATA SEQUENCE YGPFQIRIQD MKECPEYTVR QLTIQYQEER RSVKHILFSA WPDHQTPESA DATA SEQUENCE GPLLRLVAEV EESPETAAHP GPIVVHSSAG IGRTGCFIAT RIGCQQLKAR DATA SEQUENCE GEVDILGIVC QLRLDRGGMI QTAEQYQFLH HTLALYAGQL P 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.507 175.510 -0.005 0.000 1.280 44 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 44 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 45 T N -1.522 113.032 114.554 -0.000 0.000 2.952 45 T HA 0.594 4.943 4.350 -0.002 0.000 0.286 45 T C -1.825 172.880 174.700 0.009 0.000 1.024 45 T CA -1.730 60.373 62.100 0.004 0.000 1.029 45 T CB 2.106 70.978 68.868 0.007 0.000 1.094 45 T HN -0.010 nan 8.240 nan 0.000 0.515 46 P HA -0.068 nan 4.420 nan 0.000 0.216 46 P C 1.593 178.900 177.300 0.013 0.000 1.150 46 P CA 0.914 64.017 63.100 0.006 0.000 0.843 46 P CB 0.116 31.818 31.700 0.003 0.000 0.787 47 R N -0.124 120.387 120.500 0.018 0.000 2.090 47 R HA -0.093 4.246 4.340 -0.002 0.000 0.228 47 R C 2.196 178.519 176.300 0.038 0.000 1.110 47 R CA 1.249 57.364 56.100 0.024 0.000 0.973 47 R CB -0.178 30.136 30.300 0.024 0.000 0.869 47 R HN 0.047 nan 8.270 nan 0.000 0.440 48 E N -0.400 119.822 120.200 0.036 0.000 2.150 48 E HA -0.105 4.244 4.350 -0.002 0.000 0.193 48 E C 1.982 178.635 176.600 0.088 0.000 0.985 48 E CA 1.088 57.517 56.400 0.050 0.000 0.814 48 E CB -0.412 29.302 29.700 0.022 0.000 0.752 48 E HN 0.259 nan 8.360 nan 0.000 0.466 49 V N 1.132 121.089 119.914 0.072 0.000 2.261 49 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 49 V C 2.553 178.730 176.094 0.138 0.000 1.047 49 V CA 2.402 64.765 62.300 0.105 0.000 1.015 49 V CB -0.974 30.881 31.823 0.054 0.000 0.642 49 V HN 0.462 nan 8.190 nan 0.000 0.446 50 T N 0.558 115.156 114.554 0.073 0.000 2.607 50 T HA -0.225 4.124 4.350 -0.002 0.000 0.267 50 T C 1.870 176.636 174.700 0.110 0.000 1.049 50 T CA 1.999 64.133 62.100 0.055 0.000 1.162 50 T CB -0.411 68.462 68.868 0.008 0.000 0.863 50 T HN 0.283 nan 8.240 nan 0.000 0.424 51 L N -0.060 121.220 121.223 0.095 0.000 2.079 51 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 51 L C 2.579 179.517 176.870 0.114 0.000 1.081 51 L CA 1.680 56.574 54.840 0.089 0.000 0.752 51 L CB -0.572 41.529 42.059 0.070 0.000 0.896 51 L HN 0.387 nan 8.230 nan 0.000 0.433 52 H N -0.511 118.596 119.070 0.062 0.000 2.389 52 H HA -0.229 4.326 4.556 -0.002 0.000 0.299 52 H C 1.976 177.339 175.328 0.058 0.000 1.081 52 H CA 1.640 57.717 56.048 0.048 0.000 1.345 52 H CB -0.136 29.653 29.762 0.045 0.000 1.393 52 H HN 0.250 nan 8.280 nan 0.000 0.520 53 F N 0.563 120.455 119.950 -0.097 0.000 2.051 53 F HA -0.166 4.360 4.527 -0.002 0.000 0.296 53 F C 2.084 177.803 175.800 -0.134 0.000 1.122 53 F CA 1.616 59.535 58.000 -0.134 0.000 1.201 53 F CB -0.420 38.546 39.000 -0.056 0.000 0.978 53 F HN 0.147 nan 8.300 nan 0.000 0.472 54 L N -0.042 121.287 121.223 0.178 0.000 2.079 54 L HA -0.238 4.100 4.340 -0.002 0.000 0.210 54 L C 2.524 179.355 176.870 -0.065 0.000 1.081 54 L CA 1.502 56.384 54.840 0.069 0.000 0.752 54 L CB -0.661 41.446 42.059 0.079 0.000 0.896 54 L HN 0.112 nan 8.230 nan 0.000 0.433 55 R N -0.784 119.660 120.500 -0.094 0.000 2.153 55 R HA -0.070 4.269 4.340 -0.002 0.000 0.218 55 R C 2.117 178.308 176.300 -0.182 0.000 1.072 55 R CA 1.681 57.715 56.100 -0.109 0.000 0.990 55 R CB -0.069 30.194 30.300 -0.062 0.000 0.889 55 R HN 0.508 nan 8.270 nan 0.000 0.452 56 T N -3.559 110.805 114.554 -0.316 0.000 2.959 56 T HA 0.351 4.700 4.350 -0.002 0.000 0.254 56 T C 0.725 175.216 174.700 -0.348 0.000 1.003 56 T CA -0.060 61.844 62.100 -0.327 0.000 0.950 56 T CB 0.398 69.010 68.868 -0.426 0.000 1.090 56 T HN 0.094 nan 8.240 nan 0.000 0.503 57 A N 0.716 123.227 122.820 -0.514 0.000 2.483 57 A HA 0.646 4.965 4.320 -0.002 0.000 0.238 57 A C 0.715 178.150 177.584 -0.248 0.000 1.070 57 A CA 0.307 52.017 52.037 -0.545 0.000 0.770 57 A CB -0.452 17.921 19.000 -1.045 0.000 1.008 57 A HN 1.081 nan 8.150 nan 0.000 0.497 58 G N -0.283 108.433 108.800 -0.141 0.000 2.655 58 G HA2 0.502 4.461 3.960 -0.002 0.000 0.296 58 G HA3 0.502 4.461 3.960 -0.002 0.000 0.296 58 G C -1.287 173.663 174.900 0.084 0.000 1.485 58 G CA -0.475 44.616 45.100 -0.015 0.000 0.869 58 G HN 1.139 nan 8.290 nan 0.000 0.540 59 H N 1.931 121.015 119.070 0.022 0.000 2.596 59 H HA 0.417 4.972 4.556 -0.002 0.000 0.240 59 H C -2.662 172.693 175.328 0.047 0.000 1.406 59 H CA -1.670 54.408 56.048 0.049 0.000 1.504 59 H CB 1.712 31.534 29.762 0.100 0.000 1.688 59 H HN 0.303 nan 8.280 nan 0.000 0.546 60 P HA 0.043 nan 4.420 nan 0.000 0.267 60 P C -0.746 176.614 177.300 0.101 0.000 1.205 60 P CA 0.179 63.343 63.100 0.108 0.000 0.765 60 P CB 0.893 32.644 31.700 0.085 0.000 0.828 61 L N 2.887 124.125 121.223 0.025 0.000 2.372 61 L HA 0.362 4.701 4.340 -0.002 0.000 0.274 61 L C 0.839 177.728 176.870 0.031 0.000 0.988 61 L CA -0.738 54.108 54.840 0.010 0.000 0.833 61 L CB 1.760 43.774 42.059 -0.077 0.000 1.236 61 L HN 0.340 nan 8.230 nan 0.000 0.410 62 T N -1.249 113.354 114.554 0.081 0.000 2.856 62 T HA 0.168 4.517 4.350 -0.002 0.000 0.306 62 T C 1.314 176.063 174.700 0.082 0.000 1.062 62 T CA -0.402 61.757 62.100 0.098 0.000 1.083 62 T CB 1.124 70.087 68.868 0.159 0.000 0.984 62 T HN 0.569 nan 8.240 nan 0.000 0.542 63 R N 0.007 120.551 120.500 0.072 0.000 2.133 63 R HA -0.200 4.139 4.340 -0.002 0.000 0.245 63 R C 2.083 178.420 176.300 0.062 0.000 1.137 63 R CA 2.450 58.578 56.100 0.048 0.000 0.947 63 R CB -0.582 29.748 30.300 0.050 0.000 0.865 63 R HN 0.882 nan 8.270 nan 0.000 0.437 64 W N 0.666 121.951 121.300 -0.024 0.000 2.353 64 W HA -0.212 4.447 4.660 -0.002 0.000 0.319 64 W C 2.335 178.844 176.519 -0.017 0.000 1.207 64 W CA 2.062 59.394 57.345 -0.021 0.000 1.291 64 W CB -0.509 28.942 29.460 -0.014 0.000 1.159 64 W HN 0.143 nan 8.180 nan 0.000 0.478 65 A N 0.083 122.973 122.820 0.118 0.000 1.940 65 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 65 A C 1.930 179.381 177.584 -0.221 0.000 1.176 65 A CA 1.817 53.785 52.037 -0.114 0.000 0.631 65 A CB -1.161 17.934 19.000 0.158 0.000 0.814 65 A HN 0.455 nan 8.150 nan 0.000 0.446 66 L N -0.310 120.830 121.223 -0.138 0.000 1.994 66 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 66 L C 2.531 179.279 176.870 -0.203 0.000 1.071 66 L CA 2.413 57.168 54.840 -0.142 0.000 0.745 66 L CB -0.702 41.294 42.059 -0.106 0.000 0.892 66 L HN 0.506 nan 8.230 nan 0.000 0.431 67 Q N -1.322 118.327 119.800 -0.251 0.000 2.049 67 Q HA -0.091 4.248 4.340 -0.002 0.000 0.198 67 Q C 1.939 177.725 176.000 -0.356 0.000 0.971 67 Q CA 1.243 56.886 55.803 -0.267 0.000 0.833 67 Q CB 0.063 28.664 28.738 -0.227 0.000 0.896 67 Q HN 0.360 nan 8.270 nan 0.000 0.434 68 R N -0.594 119.535 120.500 -0.619 0.000 2.279 68 R HA 0.153 4.492 4.340 -0.002 0.000 0.195 68 R C 0.472 176.385 176.300 -0.646 0.000 0.905 68 R CA 0.330 55.998 56.100 -0.720 0.000 1.044 68 R CB 0.675 30.274 30.300 -1.169 0.000 1.056 68 R HN 0.179 nan 8.270 nan 0.000 0.535 69 Q N 1.089 120.506 119.800 -0.638 0.000 3.007 69 Q HA 0.220 4.559 4.340 -0.002 0.000 0.321 69 Q C -2.524 173.364 176.000 -0.186 0.000 0.784 69 Q CA -1.396 54.192 55.803 -0.357 0.000 0.990 69 Q CB 1.432 29.959 28.738 -0.352 0.000 1.493 69 Q HN -0.038 nan 8.270 nan 0.000 0.382 70 P HA 0.211 nan 4.420 nan 0.000 0.271 70 P C -2.524 174.745 177.300 -0.052 0.000 1.233 70 P CA -0.928 62.117 63.100 -0.092 0.000 0.789 70 P CB -0.184 31.464 31.700 -0.087 0.000 0.951 71 P HA 0.034 nan 4.420 nan 0.000 0.269 71 P C 0.186 177.465 177.300 -0.036 0.000 1.215 71 P CA 0.050 63.152 63.100 0.004 0.000 0.780 71 P CB 0.066 31.787 31.700 0.035 0.000 0.898 72 S N 2.344 118.043 115.700 -0.001 0.000 2.584 72 S HA 0.163 4.632 4.470 -0.002 0.000 0.270 72 S C -1.645 172.942 174.600 -0.021 0.000 1.346 72 S CA -0.739 57.454 58.200 -0.010 0.000 1.018 72 S CB -0.123 63.083 63.200 0.010 0.000 0.899 72 S HN 0.254 nan 8.310 nan 0.000 0.542 73 P HA -0.133 nan 4.420 nan 0.000 0.216 73 P C 1.383 178.690 177.300 0.012 0.000 1.150 73 P CA 1.259 64.349 63.100 -0.018 0.000 0.843 73 P CB 0.043 31.737 31.700 -0.011 0.000 0.787 74 K N 0.155 120.568 120.400 0.021 0.000 2.057 74 K HA -0.141 4.178 4.320 -0.002 0.000 0.206 74 K C 2.190 178.823 176.600 0.056 0.000 1.050 74 K CA 1.614 57.923 56.287 0.037 0.000 0.935 74 K CB -0.877 31.642 32.500 0.031 0.000 0.715 74 K HN 0.087 nan 8.250 nan 0.000 0.439 75 Q N -0.097 119.737 119.800 0.056 0.000 2.096 75 Q HA -0.115 4.224 4.340 -0.002 0.000 0.204 75 Q C 2.089 178.163 176.000 0.123 0.000 0.982 75 Q CA 1.714 57.569 55.803 0.086 0.000 0.850 75 Q CB -0.152 28.642 28.738 0.092 0.000 0.901 75 Q HN 0.293 nan 8.270 nan 0.000 0.422 76 L N 0.358 121.635 121.223 0.091 0.000 2.093 76 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 76 L C 2.169 179.184 176.870 0.241 0.000 1.085 76 L CA 1.152 56.085 54.840 0.155 0.000 0.755 76 L CB -0.391 41.646 42.059 -0.036 0.000 0.904 76 L HN 0.271 nan 8.230 nan 0.000 0.435 77 E N 0.149 120.440 120.200 0.152 0.000 2.051 77 E HA -0.238 4.111 4.350 -0.002 0.000 0.192 77 E C 2.097 178.793 176.600 0.160 0.000 0.991 77 E CA 1.262 57.755 56.400 0.154 0.000 0.799 77 E CB -0.014 29.743 29.700 0.095 0.000 0.748 77 E HN 0.494 nan 8.360 nan 0.000 0.449 78 E N 0.498 120.769 120.200 0.119 0.000 2.106 78 E HA -0.202 4.147 4.350 -0.002 0.000 0.192 78 E C 2.064 178.718 176.600 0.090 0.000 0.984 78 E CA 0.778 57.230 56.400 0.087 0.000 0.806 78 E CB 0.060 29.802 29.700 0.071 0.000 0.750 78 E HN 0.242 nan 8.360 nan 0.000 0.458 79 E N 0.271 120.558 120.200 0.144 0.000 2.047 79 E HA -0.209 4.140 4.350 -0.002 0.000 0.191 79 E C 1.869 178.497 176.600 0.047 0.000 0.987 79 E CA 0.793 57.290 56.400 0.162 0.000 0.799 79 E CB -0.150 29.728 29.700 0.297 0.000 0.752 79 E HN 0.187 nan 8.360 nan 0.000 0.449 80 F N 1.443 121.294 119.950 -0.166 0.000 2.120 80 F HA -0.193 4.333 4.527 -0.002 0.000 0.300 80 F C 1.923 177.591 175.800 -0.220 0.000 1.095 80 F CA 1.430 59.183 58.000 -0.412 0.000 1.249 80 F CB -0.177 38.588 39.000 -0.392 0.000 0.995 80 F HN 0.038 nan 8.300 nan 0.000 0.480 81 L N -0.152 121.000 121.223 -0.118 0.000 2.265 81 L HA -0.209 4.130 4.340 -0.002 0.000 0.215 81 L C 2.244 178.958 176.870 -0.259 0.000 1.117 81 L CA 1.282 56.016 54.840 -0.178 0.000 0.782 81 L CB -0.530 41.514 42.059 -0.026 0.000 0.914 81 L HN 0.118 nan 8.230 nan 0.000 0.441 82 K N 0.096 120.354 120.400 -0.238 0.000 2.296 82 K HA 0.066 4.385 4.320 -0.002 0.000 0.200 82 K C 0.597 176.846 176.600 -0.585 0.000 1.048 82 K CA 0.286 56.379 56.287 -0.324 0.000 0.966 82 K CB 0.091 32.496 32.500 -0.158 0.000 0.754 82 K HN 0.228 nan 8.250 nan 0.000 0.466 83 I N 3.772 124.064 120.570 -0.463 0.000 2.581 83 I HA 0.009 4.178 4.170 -0.002 0.000 0.285 83 I C -2.173 173.665 176.117 -0.466 0.000 1.129 83 I CA -1.948 59.103 61.300 -0.415 0.000 1.397 83 I CB -0.032 37.772 38.000 -0.328 0.000 1.399 83 I HN -0.134 nan 8.210 nan 0.000 0.537 84 P HA 0.044 nan 4.420 nan 0.000 0.269 84 P C 0.590 177.713 177.300 -0.294 0.000 1.215 84 P CA -0.290 62.623 63.100 -0.312 0.000 0.780 84 P CB 0.778 32.341 31.700 -0.228 0.000 0.898 85 S N 1.062 116.576 115.700 -0.309 0.000 2.395 85 S HA -0.114 4.355 4.470 -0.002 0.000 0.225 85 S C 1.101 175.385 174.600 -0.528 0.000 1.027 85 S CA 0.918 58.812 58.200 -0.510 0.000 0.965 85 S CB -1.056 61.794 63.200 -0.583 0.000 0.812 85 S HN 0.536 nan 8.310 nan 0.000 0.482 86 N N -0.191 118.340 118.700 -0.282 0.000 2.741 86 N HA -0.151 4.588 4.740 -0.002 0.000 0.251 86 N C -1.060 174.393 175.510 -0.094 0.000 1.112 86 N CA 0.411 53.372 53.050 -0.148 0.000 0.750 86 N CB -2.418 35.999 38.487 -0.116 0.000 1.119 86 N HN 0.423 nan 8.380 nan 0.000 0.561 87 F N -0.125 119.819 119.950 -0.009 0.000 2.553 87 F HA 0.155 4.681 4.527 -0.002 0.000 0.356 87 F C 1.402 177.205 175.800 0.006 0.000 1.142 87 F CA -0.243 57.758 58.000 0.001 0.000 1.322 87 F CB 0.269 39.269 39.000 0.000 0.000 1.126 87 F HN -0.009 nan 8.300 nan 0.000 0.599 88 V N -0.059 119.999 119.914 0.241 0.000 2.539 88 V HA 0.609 4.728 4.120 -0.002 0.000 0.292 88 V C -0.002 176.151 176.094 0.098 0.000 1.045 88 V CA -1.058 61.319 62.300 0.128 0.000 0.945 88 V CB 1.068 32.944 31.823 0.087 0.000 0.993 88 V HN 0.671 nan 8.190 nan 0.000 0.464 89 S N 4.576 120.319 115.700 0.071 0.000 2.585 89 S HA 0.306 4.775 4.470 -0.002 0.000 0.273 89 S C -1.688 172.943 174.600 0.051 0.000 1.339 89 S CA -0.561 57.670 58.200 0.051 0.000 1.028 89 S CB 0.999 64.225 63.200 0.042 0.000 0.906 89 S HN 0.792 nan 8.310 nan 0.000 0.528 90 P HA -0.044 nan 4.420 nan 0.000 0.221 90 P C 1.070 178.416 177.300 0.077 0.000 1.145 90 P CA 0.584 63.736 63.100 0.087 0.000 0.795 90 P CB 0.048 31.796 31.700 0.080 0.000 0.775 91 E N -0.876 119.353 120.200 0.049 0.000 2.478 91 E HA -0.101 4.248 4.350 -0.002 0.000 0.198 91 E C 1.035 177.658 176.600 0.039 0.000 1.046 91 E CA 0.795 57.218 56.400 0.039 0.000 0.870 91 E CB -0.964 28.752 29.700 0.028 0.000 0.818 91 E HN 0.453 nan 8.360 nan 0.000 0.527 92 D N -0.703 119.722 120.400 0.041 0.000 2.367 92 D HA 0.160 4.799 4.640 -0.002 0.000 0.207 92 D C 0.258 176.578 176.300 0.033 0.000 1.034 92 D CA 0.184 54.206 54.000 0.037 0.000 0.861 92 D CB 0.355 41.179 40.800 0.040 0.000 0.943 92 D HN 0.279 nan 8.370 nan 0.000 0.515 93 L N 1.040 122.281 121.223 0.030 0.000 2.296 93 L HA 0.280 4.619 4.340 -0.002 0.000 0.286 93 L C -0.148 176.753 176.870 0.052 0.000 1.023 93 L CA -0.598 54.251 54.840 0.015 0.000 0.812 93 L CB 1.846 43.850 42.059 -0.091 0.000 1.223 93 L HN -0.304 nan 8.230 nan 0.000 0.421 94 D N 4.657 125.085 120.400 0.048 0.000 2.772 94 D HA 0.360 4.999 4.640 -0.002 0.000 0.273 94 D C -0.631 175.702 176.300 0.056 0.000 1.233 94 D CA -0.051 53.979 54.000 0.051 0.000 0.984 94 D CB 0.030 40.852 40.800 0.036 0.000 1.000 94 D HN 0.250 nan 8.370 nan 0.000 0.514 95 I N 2.493 123.118 120.570 0.092 0.000 2.437 95 I HA 0.307 4.476 4.170 -0.002 0.000 0.279 95 I C -2.146 173.985 176.117 0.024 0.000 1.028 95 I CA -2.176 59.162 61.300 0.064 0.000 1.142 95 I CB 1.801 39.807 38.000 0.009 0.000 1.266 95 I HN 0.001 nan 8.210 nan 0.000 0.461 96 P HA 0.107 nan 4.420 nan 0.000 0.263 96 P C 0.933 178.170 177.300 -0.104 0.000 1.195 96 P CA 0.520 63.581 63.100 -0.064 0.000 0.762 96 P CB 0.618 32.298 31.700 -0.032 0.000 0.799 97 G N 3.142 111.833 108.800 -0.182 0.000 2.153 97 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.252 97 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.252 97 G C 0.868 175.643 174.900 -0.208 0.000 0.994 97 G CA 0.812 45.807 45.100 -0.175 0.000 0.698 97 G HN 0.815 nan 8.290 nan 0.000 0.521 98 H N -1.324 117.567 119.070 -0.298 0.000 2.421 98 H HA 0.365 4.920 4.556 -0.002 0.000 0.298 98 H C 2.552 177.695 175.328 -0.309 0.000 1.087 98 H CA 1.814 57.509 56.048 -0.588 0.000 1.330 98 H CB -0.723 28.284 29.762 -1.258 0.000 1.388 98 H HN 0.715 nan 8.280 nan 0.000 0.526 99 A N 0.981 123.521 122.820 -0.467 0.000 1.986 99 A HA -0.235 4.084 4.320 -0.002 0.000 0.220 99 A C 2.583 180.131 177.584 -0.060 0.000 1.171 99 A CA 2.089 54.008 52.037 -0.197 0.000 0.640 99 A CB -1.096 17.740 19.000 -0.273 0.000 0.811 99 A HN 0.731 nan 8.150 nan 0.000 0.451 100 S N -0.772 114.888 115.700 -0.066 0.000 2.474 100 S HA -0.039 4.430 4.470 -0.002 0.000 0.235 100 S C 1.330 175.945 174.600 0.025 0.000 0.997 100 S CA 1.309 59.496 58.200 -0.022 0.000 0.949 100 S CB -0.161 63.024 63.200 -0.024 0.000 0.766 100 S HN 0.626 nan 8.310 nan 0.000 0.517 101 K N 0.813 121.265 120.400 0.087 0.000 2.373 101 K HA 0.263 4.582 4.320 -0.002 0.000 0.202 101 K C -0.896 175.818 176.600 0.191 0.000 1.025 101 K CA -0.109 56.275 56.287 0.161 0.000 1.115 101 K CB 0.444 33.130 32.500 0.311 0.000 0.858 101 K HN 0.297 nan 8.250 nan 0.000 0.525 102 D N 0.726 121.217 120.400 0.151 0.000 2.193 102 D HA 0.109 4.748 4.640 -0.002 0.000 0.244 102 D C 0.491 176.774 176.300 -0.028 0.000 1.064 102 D CA -0.204 53.866 54.000 0.116 0.000 0.845 102 D CB 1.833 42.739 40.800 0.176 0.000 1.148 102 D HN -0.066 nan 8.370 nan 0.000 0.464 103 R N 1.920 122.339 120.500 -0.135 0.000 2.115 103 R HA -0.069 4.270 4.340 -0.002 0.000 0.226 103 R C -0.261 175.673 176.300 -0.609 0.000 1.100 103 R CA 1.137 56.987 56.100 -0.418 0.000 0.980 103 R CB 0.230 30.179 30.300 -0.585 0.000 0.875 103 R HN 0.393 nan 8.270 nan 0.000 0.445 104 Y N -1.670 118.644 120.300 0.024 0.000 2.425 104 Y HA 0.315 4.864 4.550 -0.001 0.000 0.344 104 Y C 0.863 176.766 175.900 0.005 0.000 0.969 104 Y CA -0.494 57.609 58.100 0.006 0.000 1.052 104 Y CB 1.785 40.241 38.460 -0.008 0.000 1.215 104 Y HN -0.153 nan 8.280 nan 0.000 0.451 105 K N -0.310 120.171 120.400 0.135 0.000 2.209 105 K HA -0.090 4.229 4.320 -0.002 0.000 0.204 105 K C 1.387 178.016 176.600 0.048 0.000 1.048 105 K CA 2.132 58.466 56.287 0.078 0.000 0.940 105 K CB -1.102 31.423 32.500 0.041 0.000 0.729 105 K HN 0.839 nan 8.250 nan 0.000 0.451 106 T N -2.206 112.348 114.554 -0.001 0.000 3.044 106 T HA 0.330 4.679 4.350 -0.002 0.000 0.250 106 T C 0.710 175.265 174.700 -0.241 0.000 1.081 106 T CA -0.112 61.902 62.100 -0.144 0.000 1.040 106 T CB -0.279 68.442 68.868 -0.244 0.000 0.962 106 T HN 0.303 nan 8.240 nan 0.000 0.506 107 I N 2.473 122.999 120.570 -0.074 0.000 2.310 107 I HA 0.423 4.592 4.170 -0.002 0.000 0.287 107 I C -0.684 175.489 176.117 0.093 0.000 1.073 107 I CA -0.597 60.699 61.300 -0.006 0.000 1.216 107 I CB 0.797 38.843 38.000 0.076 0.000 1.415 107 I HN 0.090 nan 8.210 nan 0.000 0.480 108 L N 7.731 129.012 121.223 0.098 0.000 2.354 108 L HA 0.621 4.960 4.340 -0.002 0.000 0.269 108 L C -2.413 174.513 176.870 0.094 0.000 1.005 108 L CA -2.027 52.867 54.840 0.090 0.000 0.819 108 L CB 2.419 44.503 42.059 0.042 0.000 1.311 108 L HN 0.270 nan 8.230 nan 0.000 0.423 109 P HA 0.132 nan 4.420 nan 0.000 0.282 109 P C -1.222 176.104 177.300 0.043 0.000 1.262 109 P CA -0.514 62.604 63.100 0.030 0.000 0.773 109 P CB 0.394 32.066 31.700 -0.047 0.000 0.879 110 N N 5.762 124.492 118.700 0.050 0.000 2.411 110 N HA -0.022 4.717 4.740 -0.002 0.000 0.265 110 N C -1.149 174.387 175.510 0.043 0.000 1.266 110 N CA -0.745 52.335 53.050 0.050 0.000 0.889 110 N CB -0.298 38.218 38.487 0.048 0.000 1.069 110 N HN 0.369 nan 8.380 nan 0.000 0.476 111 P HA -0.222 nan 4.420 nan 0.000 0.218 111 P C 0.744 178.077 177.300 0.055 0.000 1.148 111 P CA 1.291 64.420 63.100 0.049 0.000 0.822 111 P CB 0.250 31.977 31.700 0.046 0.000 0.784 112 Q N 0.447 120.279 119.800 0.053 0.000 2.436 112 Q HA -0.023 4.316 4.340 -0.002 0.000 0.209 112 Q C 1.328 177.377 176.000 0.082 0.000 0.965 112 Q CA 1.553 57.390 55.803 0.057 0.000 0.910 112 Q CB -0.949 27.816 28.738 0.044 0.000 0.980 112 Q HN 0.411 nan 8.270 nan 0.000 0.491 113 S N -1.276 114.482 115.700 0.097 0.000 2.817 113 S HA 0.220 4.689 4.470 -0.002 0.000 0.262 113 S C 0.461 175.145 174.600 0.140 0.000 1.051 113 S CA -0.737 57.561 58.200 0.163 0.000 1.185 113 S CB 0.391 63.668 63.200 0.128 0.000 1.152 113 S HN 0.236 nan 8.310 nan 0.000 0.653 114 R N 1.707 122.240 120.500 0.056 0.000 2.640 114 R HA 0.283 4.622 4.340 -0.002 0.000 0.270 114 R C -0.804 175.425 176.300 -0.118 0.000 1.024 114 R CA 0.030 56.100 56.100 -0.051 0.000 1.085 114 R CB 0.365 30.658 30.300 -0.013 0.000 0.963 114 R HN 0.188 nan 8.270 nan 0.000 0.426 115 V N 5.687 125.395 119.914 -0.342 0.000 2.408 115 V HA 0.096 4.215 4.120 -0.002 0.000 0.267 115 V C -0.023 175.962 176.094 -0.183 0.000 1.047 115 V CA -0.482 61.562 62.300 -0.426 0.000 0.937 115 V CB 0.665 32.131 31.823 -0.596 0.000 0.999 115 V HN 0.802 nan 8.190 nan 0.000 0.472 116 C N 6.608 125.883 119.300 -0.041 0.000 2.307 116 C HA 0.488 4.947 4.460 -0.002 0.000 0.340 116 C C 0.441 175.434 174.990 0.005 0.000 1.275 116 C CA -1.082 57.935 59.018 -0.001 0.000 1.811 116 C CB -0.003 27.767 27.740 0.050 0.000 2.372 116 C HN 0.706 nan 8.230 nan 0.000 0.531 117 L N 3.452 124.675 121.223 0.000 0.000 2.325 117 L HA 0.269 4.608 4.340 -0.002 0.000 0.284 117 L C 1.499 178.398 176.870 0.049 0.000 1.089 117 L CA 0.233 55.086 54.840 0.022 0.000 0.836 117 L CB 0.396 42.468 42.059 0.022 0.000 1.184 117 L HN 1.063 nan 8.230 nan 0.000 0.444 118 G N 2.726 111.559 108.800 0.056 0.000 2.744 118 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.211 118 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.211 118 G C 0.984 175.921 174.900 0.060 0.000 1.143 118 G CA -0.294 44.841 45.100 0.058 0.000 0.788 118 G HN 0.685 nan 8.290 nan 0.000 0.534 119 R N -1.175 119.365 120.500 0.067 0.000 3.770 119 R HA -0.241 4.098 4.340 -0.002 0.000 0.305 119 R C 1.704 178.034 176.300 0.049 0.000 1.184 119 R CA 0.808 56.945 56.100 0.062 0.000 0.823 119 R CB -2.461 27.872 30.300 0.055 0.000 1.285 119 R HN 0.573 nan 8.270 nan 0.000 0.499 120 A N 0.292 123.148 122.820 0.060 0.000 2.032 120 A HA -0.209 4.110 4.320 -0.002 0.000 0.221 120 A C 1.853 179.434 177.584 -0.006 0.000 1.165 120 A CA 1.831 53.899 52.037 0.051 0.000 0.645 120 A CB -0.042 19.011 19.000 0.089 0.000 0.807 120 A HN 0.424 nan 8.150 nan 0.000 0.453 121 Q N -0.988 118.767 119.800 -0.075 0.000 2.189 121 Q HA 0.204 4.542 4.340 -0.002 0.000 0.223 121 Q C 0.083 175.992 176.000 -0.152 0.000 0.828 121 Q CA 0.610 56.242 55.803 -0.286 0.000 0.967 121 Q CB 0.847 29.191 28.738 -0.657 0.000 1.139 121 Q HN 0.678 nan 8.270 nan 0.000 0.497 122 S N -2.656 113.018 115.700 -0.043 0.000 2.595 122 S HA 0.580 5.049 4.470 -0.002 0.000 0.281 122 S C 0.222 174.832 174.600 0.015 0.000 1.117 122 S CA -0.355 57.839 58.200 -0.011 0.000 0.873 122 S CB 1.296 64.506 63.200 0.017 0.000 1.108 122 S HN 0.002 nan 8.310 nan 0.000 0.477 123 Q N -0.060 119.751 119.800 0.017 0.000 2.329 123 Q HA 0.324 4.663 4.340 -0.002 0.000 0.208 123 Q C 0.377 176.395 176.000 0.030 0.000 0.934 123 Q CA 0.554 56.371 55.803 0.022 0.000 0.951 123 Q CB -0.650 28.098 28.738 0.017 0.000 1.017 123 Q HN 0.788 nan 8.270 nan 0.000 0.490 124 E N 0.823 121.046 120.200 0.038 0.000 2.620 124 E HA 0.263 4.612 4.350 -0.002 0.000 0.255 124 E C -0.876 175.754 176.600 0.049 0.000 1.346 124 E CA -0.321 56.108 56.400 0.048 0.000 1.013 124 E CB 0.669 30.407 29.700 0.063 0.000 1.131 124 E HN 0.434 nan 8.360 nan 0.000 0.608 125 D N -0.188 120.246 120.400 0.056 0.000 2.492 125 D HA 0.415 5.054 4.640 -0.002 0.000 0.248 125 D C 0.089 176.429 176.300 0.066 0.000 1.101 125 D CA 0.572 54.604 54.000 0.053 0.000 0.840 125 D CB 1.042 41.870 40.800 0.048 0.000 1.209 125 D HN 0.625 nan 8.370 nan 0.000 0.524 126 G N 4.030 112.867 108.800 0.063 0.000 2.633 126 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.263 126 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.263 126 G C 0.253 175.206 174.900 0.089 0.000 1.310 126 G CA 0.528 45.674 45.100 0.077 0.000 0.914 126 G HN 0.654 nan 8.290 nan 0.000 0.569 127 D N -2.067 118.401 120.400 0.114 0.000 2.582 127 D HA 0.248 4.887 4.640 -0.002 0.000 0.246 127 D C -0.069 176.296 176.300 0.109 0.000 1.334 127 D CA -0.326 53.733 54.000 0.098 0.000 0.805 127 D CB -0.192 40.656 40.800 0.079 0.000 1.087 127 D HN 0.544 nan 8.370 nan 0.000 0.499 128 Y N 1.253 121.566 120.300 0.023 0.000 2.350 128 Y HA 0.543 5.092 4.550 -0.002 0.000 0.340 128 Y C -0.793 175.107 175.900 0.001 0.000 1.006 128 Y CA -0.848 57.260 58.100 0.013 0.000 1.166 128 Y CB 0.708 39.191 38.460 0.039 0.000 1.168 128 Y HN 0.054 nan 8.280 nan 0.000 0.502 129 I N 6.183 126.328 120.570 -0.707 0.000 2.686 129 I HA 0.294 4.463 4.170 -0.002 0.000 0.295 129 I C -1.155 174.411 176.117 -0.918 0.000 1.114 129 I CA -0.925 59.987 61.300 -0.646 0.000 1.038 129 I CB 1.568 39.384 38.000 -0.307 0.000 1.238 129 I HN 0.617 nan 8.210 nan 0.000 0.420 130 N N 6.351 124.679 118.700 -0.619 0.000 2.605 130 N HA 0.502 5.241 4.740 -0.002 0.000 0.258 130 N C -1.259 174.112 175.510 -0.233 0.000 1.156 130 N CA 0.227 53.057 53.050 -0.366 0.000 1.008 130 N CB 0.294 38.730 38.487 -0.085 0.000 1.354 130 N HN 0.679 nan 8.380 nan 0.000 0.509 131 A N 3.017 125.682 122.820 -0.259 0.000 2.577 131 A HA 0.567 4.886 4.320 -0.002 0.000 0.297 131 A C -1.284 176.159 177.584 -0.236 0.000 1.060 131 A CA -0.899 51.008 52.037 -0.217 0.000 0.697 131 A CB 0.987 19.830 19.000 -0.261 0.000 1.281 131 A HN 0.594 nan 8.150 nan 0.000 0.402 132 N N -0.120 118.469 118.700 -0.185 0.000 2.229 132 N HA 0.616 5.355 4.740 -0.002 0.000 0.298 132 N C -1.542 173.878 175.510 -0.150 0.000 1.114 132 N CA -0.435 52.519 53.050 -0.160 0.000 0.776 132 N CB 1.101 39.567 38.487 -0.035 0.000 1.501 132 N HN 0.562 nan 8.380 nan 0.000 0.474 133 Y N 1.046 121.346 120.300 0.001 0.000 2.425 133 Y HA 0.256 4.805 4.550 -0.002 0.000 0.331 133 Y C 0.219 176.145 175.900 0.043 0.000 1.157 133 Y CA -0.091 58.019 58.100 0.016 0.000 1.372 133 Y CB 0.431 38.891 38.460 -0.001 0.000 1.253 133 Y HN 0.208 nan 8.280 nan 0.000 0.536 134 I N 4.011 124.728 120.570 0.246 0.000 2.406 134 I HA 0.352 4.521 4.170 -0.002 0.000 0.290 134 I C 0.055 176.311 176.117 0.231 0.000 0.999 134 I CA -1.279 60.153 61.300 0.221 0.000 1.124 134 I CB 1.591 39.737 38.000 0.243 0.000 1.289 134 I HN 0.574 nan 8.210 nan 0.000 0.441 135 R N 2.753 123.348 120.500 0.158 0.000 2.543 135 R HA 0.464 4.803 4.340 -0.002 0.000 0.277 135 R C 0.760 177.172 176.300 0.188 0.000 1.074 135 R CA -0.099 56.070 56.100 0.115 0.000 1.076 135 R CB 0.955 31.287 30.300 0.053 0.000 0.993 135 R HN 0.865 nan 8.270 nan 0.000 0.459 136 G N 1.116 110.001 108.800 0.142 0.000 2.695 136 G HA2 0.005 3.964 3.960 -0.002 0.000 0.213 136 G HA3 0.005 3.964 3.960 -0.002 0.000 0.213 136 G C -1.090 173.904 174.900 0.156 0.000 1.406 136 G CA -0.452 44.780 45.100 0.219 0.000 1.049 136 G HN 0.590 nan 8.290 nan 0.000 0.573 137 Y N 0.609 120.937 120.300 0.047 0.000 2.721 137 Y HA 0.172 4.721 4.550 -0.002 0.000 0.329 137 Y C 0.977 176.877 175.900 0.000 0.000 1.211 137 Y CA 1.008 59.116 58.100 0.013 0.000 1.512 137 Y CB 0.342 38.800 38.460 -0.003 0.000 1.249 137 Y HN 0.653 nan 8.280 nan 0.000 0.549 138 D N 3.819 123.823 120.400 -0.661 0.000 3.090 138 D HA -0.190 4.449 4.640 -0.002 0.000 0.215 138 D C 0.955 177.107 176.300 -0.246 0.000 1.140 138 D CA 1.883 55.533 54.000 -0.583 0.000 0.937 138 D CB -1.432 38.918 40.800 -0.750 0.000 1.108 138 D HN 1.368 nan 8.370 nan 0.000 0.420 139 G N 0.190 108.904 108.800 -0.142 0.000 2.157 139 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.248 139 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.248 139 G C 0.295 175.163 174.900 -0.054 0.000 0.979 139 G CA 0.697 45.752 45.100 -0.075 0.000 0.650 139 G HN 0.658 nan 8.290 nan 0.000 0.529 140 K N 1.184 121.552 120.400 -0.052 0.000 2.484 140 K HA 0.244 4.563 4.320 -0.002 0.000 0.280 140 K C 0.454 177.035 176.600 -0.032 0.000 1.013 140 K CA 0.138 56.402 56.287 -0.039 0.000 1.029 140 K CB 0.191 32.678 32.500 -0.022 0.000 0.902 140 K HN 0.472 nan 8.250 nan 0.000 0.481 141 E N 3.659 123.830 120.200 -0.049 0.000 2.331 141 E HA 0.038 4.387 4.350 -0.002 0.000 0.272 141 E C -0.562 175.996 176.600 -0.070 0.000 1.036 141 E CA -0.231 56.134 56.400 -0.057 0.000 0.864 141 E CB 0.778 30.426 29.700 -0.086 0.000 1.035 141 E HN 0.484 nan 8.360 nan 0.000 0.408 142 K N 0.532 120.907 120.400 -0.041 0.000 3.096 142 K HA -0.198 4.121 4.320 -0.002 0.000 0.266 142 K C 0.578 177.150 176.600 -0.047 0.000 1.043 142 K CA -0.017 56.265 56.287 -0.010 0.000 0.758 142 K CB -1.868 30.561 32.500 -0.119 0.000 1.260 142 K HN 0.286 nan 8.250 nan 0.000 0.481 143 V N -0.820 119.030 119.914 -0.107 0.000 2.591 143 V HA -0.115 4.004 4.120 -0.002 0.000 0.249 143 V C 0.866 176.623 176.094 -0.562 0.000 1.053 143 V CA 1.368 63.445 62.300 -0.373 0.000 1.068 143 V CB -0.386 31.144 31.823 -0.488 0.000 0.689 143 V HN 0.321 nan 8.190 nan 0.000 0.462 144 Y N -2.087 118.254 120.300 0.068 0.000 2.605 144 Y HA 0.691 5.240 4.550 -0.002 0.000 0.343 144 Y C -0.350 175.589 175.900 0.066 0.000 1.036 144 Y CA -1.196 56.943 58.100 0.066 0.000 1.065 144 Y CB 1.720 40.225 38.460 0.075 0.000 1.288 144 Y HN -0.200 nan 8.280 nan 0.000 0.481 145 I N 1.923 122.605 120.570 0.186 0.000 2.410 145 I HA 0.548 4.717 4.170 -0.002 0.000 0.286 145 I C -0.635 175.515 176.117 0.054 0.000 1.009 145 I CA -0.834 60.496 61.300 0.050 0.000 1.111 145 I CB 1.421 39.374 38.000 -0.078 0.000 1.262 145 I HN 0.735 nan 8.210 nan 0.000 0.443 146 A N 4.742 127.582 122.820 0.034 0.000 2.309 146 A HA 0.680 4.999 4.320 -0.002 0.000 0.290 146 A C -0.103 177.473 177.584 -0.014 0.000 1.206 146 A CA -0.125 51.923 52.037 0.019 0.000 0.850 146 A CB 0.784 19.793 19.000 0.014 0.000 1.118 146 A HN 0.633 nan 8.150 nan 0.000 0.523 147 T N 1.307 115.867 114.554 0.010 0.000 2.883 147 T HA 0.488 4.837 4.350 -0.002 0.000 0.296 147 T C -0.308 174.402 174.700 0.016 0.000 1.117 147 T CA -0.591 61.500 62.100 -0.016 0.000 1.006 147 T CB 1.132 69.974 68.868 -0.043 0.000 1.191 147 T HN 0.888 nan 8.240 nan 0.000 0.508 148 Q N 1.555 121.344 119.800 -0.017 0.000 2.417 148 Q HA 0.509 4.847 4.340 -0.002 0.000 0.241 148 Q C 0.564 176.482 176.000 -0.135 0.000 1.008 148 Q CA -0.645 55.148 55.803 -0.015 0.000 0.901 148 Q CB 0.170 28.900 28.738 -0.013 0.000 1.259 148 Q HN 0.762 nan 8.270 nan 0.000 0.489 149 G N 1.962 110.685 108.800 -0.128 0.000 2.441 149 G HA2 0.305 4.264 3.960 -0.002 0.000 0.243 149 G HA3 0.305 4.264 3.960 -0.002 0.000 0.243 149 G C -2.361 172.286 174.900 -0.422 0.000 1.281 149 G CA -1.054 43.802 45.100 -0.406 0.000 0.854 149 G HN 0.523 nan 8.290 nan 0.000 0.560 150 P HA 0.041 nan 4.420 nan 0.000 0.266 150 P C 0.236 177.397 177.300 -0.231 0.000 1.195 150 P CA 0.352 63.164 63.100 -0.480 0.000 0.768 150 P CB 0.524 31.786 31.700 -0.730 0.000 0.838 151 M N 5.052 124.566 119.600 -0.143 0.000 2.267 151 M HA 0.223 4.702 4.480 -0.002 0.000 0.303 151 M C -1.278 174.997 176.300 -0.042 0.000 1.164 151 M CA -1.778 53.475 55.300 -0.079 0.000 1.060 151 M CB 0.255 32.817 32.600 -0.064 0.000 1.455 151 M HN 0.219 nan 8.290 nan 0.000 0.483 152 P HA -0.162 nan 4.420 nan 0.000 0.218 152 P C 0.382 177.706 177.300 0.040 0.000 1.146 152 P CA 1.264 64.377 63.100 0.021 0.000 0.813 152 P CB -0.226 31.485 31.700 0.019 0.000 0.778 153 N N -1.579 117.136 118.700 0.025 0.000 2.322 153 N HA -0.003 4.736 4.740 -0.002 0.000 0.194 153 N C 0.622 176.161 175.510 0.048 0.000 1.126 153 N CA 0.965 54.040 53.050 0.042 0.000 0.845 153 N CB -0.646 37.860 38.487 0.032 0.000 0.976 153 N HN 0.185 nan 8.380 nan 0.000 0.475 154 T N -4.444 110.125 114.554 0.025 0.000 3.058 154 T HA 0.214 4.562 4.350 -0.002 0.000 0.278 154 T C 1.526 176.228 174.700 0.003 0.000 0.974 154 T CA -0.133 61.977 62.100 0.017 0.000 0.893 154 T CB -0.256 68.602 68.868 -0.016 0.000 1.138 154 T HN -0.140 nan 8.240 nan 0.000 0.529 155 V N 2.389 122.311 119.914 0.013 0.000 2.278 155 V HA -0.227 3.892 4.120 -0.002 0.000 0.251 155 V C 2.910 179.119 176.094 0.192 0.000 1.062 155 V CA 2.565 64.878 62.300 0.023 0.000 1.038 155 V CB -1.082 30.828 31.823 0.144 0.000 0.646 155 V HN 0.576 nan 8.190 nan 0.000 0.447 156 S N -0.378 115.489 115.700 0.279 0.000 2.382 156 S HA -0.200 4.269 4.470 -0.002 0.000 0.228 156 S C 1.716 176.488 174.600 0.286 0.000 1.027 156 S CA 1.483 59.905 58.200 0.370 0.000 0.991 156 S CB -0.420 62.960 63.200 0.301 0.000 0.823 156 S HN 0.640 nan 8.310 nan 0.000 0.469 157 D N 0.746 121.243 120.400 0.162 0.000 2.117 157 D HA -0.052 4.587 4.640 -0.002 0.000 0.198 157 D C 1.575 177.881 176.300 0.009 0.000 0.982 157 D CA 0.707 54.760 54.000 0.087 0.000 0.828 157 D CB -0.363 40.463 40.800 0.044 0.000 0.967 157 D HN 0.404 nan 8.370 nan 0.000 0.464 158 F N 0.015 119.841 119.950 -0.207 0.000 2.102 158 F HA -0.163 4.363 4.527 -0.002 0.000 0.298 158 F C 2.048 177.611 175.800 -0.395 0.000 1.105 158 F CA 1.484 59.229 58.000 -0.426 0.000 1.239 158 F CB -0.451 38.103 39.000 -0.742 0.000 0.991 158 F HN -0.046 nan 8.300 nan 0.000 0.474 159 W N 0.942 122.222 121.300 -0.035 0.000 2.388 159 W HA -0.103 4.556 4.660 -0.002 0.000 0.294 159 W C 2.441 178.705 176.519 -0.425 0.000 1.212 159 W CA 1.079 58.297 57.345 -0.212 0.000 1.271 159 W CB -0.451 28.981 29.460 -0.046 0.000 1.126 159 W HN 0.036 nan 8.180 nan 0.000 0.535 160 E N 0.106 120.351 120.200 0.076 0.000 2.085 160 E HA -0.313 4.036 4.350 -0.002 0.000 0.194 160 E C 2.087 178.689 176.600 0.003 0.000 0.994 160 E CA 1.741 58.219 56.400 0.131 0.000 0.801 160 E CB -0.436 29.402 29.700 0.230 0.000 0.743 160 E HN 0.321 nan 8.360 nan 0.000 0.453 161 M N 0.486 120.006 119.600 -0.133 0.000 2.117 161 M HA -0.166 4.313 4.480 -0.002 0.000 0.262 161 M C 2.192 178.343 176.300 -0.247 0.000 1.065 161 M CA 1.260 56.431 55.300 -0.215 0.000 1.114 161 M CB 0.094 32.492 32.600 -0.337 0.000 1.361 161 M HN -0.011 nan 8.290 nan 0.000 0.408 162 V N -0.065 119.639 119.914 -0.350 0.000 2.332 162 V HA -0.330 3.789 4.120 -0.002 0.000 0.248 162 V C 2.095 178.141 176.094 -0.080 0.000 1.055 162 V CA 2.185 64.344 62.300 -0.234 0.000 1.038 162 V CB -1.090 30.651 31.823 -0.136 0.000 0.651 162 V HN 0.750 nan 8.190 nan 0.000 0.450 163 W N 0.767 121.916 121.300 -0.251 0.000 2.354 163 W HA -0.252 4.408 4.660 -0.001 0.000 0.315 163 W C 2.576 179.047 176.519 -0.080 0.000 1.206 163 W CA 2.226 59.458 57.345 -0.188 0.000 1.290 163 W CB -0.333 28.933 29.460 -0.323 0.000 1.152 163 W HN 0.341 nan 8.180 nan 0.000 0.489 164 Q N 0.153 119.960 119.800 0.012 0.000 2.135 164 Q HA -0.216 4.123 4.340 -0.002 0.000 0.204 164 Q C 1.535 177.467 176.000 -0.114 0.000 0.981 164 Q CA 1.767 57.553 55.803 -0.027 0.000 0.856 164 Q CB -0.248 28.523 28.738 0.056 0.000 0.902 164 Q HN 0.142 nan 8.270 nan 0.000 0.425 165 E N 0.306 120.439 120.200 -0.112 0.000 2.479 165 E HA -0.010 4.339 4.350 -0.002 0.000 0.193 165 E C -0.506 176.016 176.600 -0.130 0.000 1.049 165 E CA 0.191 56.542 56.400 -0.081 0.000 0.870 165 E CB 0.379 30.058 29.700 -0.035 0.000 0.944 165 E HN 0.408 nan 8.360 nan 0.000 0.492 166 E N 0.048 120.115 120.200 -0.222 0.000 2.389 166 E HA -0.156 4.193 4.350 -0.002 0.000 0.243 166 E C -0.684 175.834 176.600 -0.138 0.000 1.154 166 E CA 0.090 56.347 56.400 -0.238 0.000 0.723 166 E CB -1.420 28.152 29.700 -0.214 0.000 1.261 166 E HN -0.040 nan 8.360 nan 0.000 0.390 167 V N 1.481 121.329 119.914 -0.111 0.000 2.521 167 V HA 0.030 4.149 4.120 -0.002 0.000 0.286 167 V C 1.442 177.528 176.094 -0.013 0.000 1.034 167 V CA 1.168 63.431 62.300 -0.060 0.000 1.045 167 V CB 1.440 33.215 31.823 -0.080 0.000 0.974 167 V HN 0.480 nan 8.190 nan 0.000 0.480 168 S N 4.053 119.752 115.700 -0.001 0.000 2.526 168 S HA 0.316 4.785 4.470 -0.002 0.000 0.220 168 S C -0.145 174.485 174.600 0.051 0.000 1.017 168 S CA -0.180 58.038 58.200 0.030 0.000 0.930 168 S CB 0.302 63.508 63.200 0.010 0.000 0.856 168 S HN 0.441 nan 8.310 nan 0.000 0.497 169 L N 1.799 123.044 121.223 0.037 0.000 2.381 169 L HA 0.678 5.017 4.340 -0.002 0.000 0.274 169 L C -1.609 175.283 176.870 0.036 0.000 0.988 169 L CA -0.926 53.935 54.840 0.034 0.000 0.824 169 L CB 1.611 43.678 42.059 0.014 0.000 1.263 169 L HN 0.227 nan 8.230 nan 0.000 0.410 170 I N 5.646 126.239 120.570 0.039 0.000 2.389 170 I HA 0.447 4.616 4.170 -0.002 0.000 0.288 170 I C -0.752 175.236 176.117 -0.215 0.000 0.999 170 I CA -0.904 60.409 61.300 0.021 0.000 1.129 170 I CB 1.922 40.077 38.000 0.258 0.000 1.288 170 I HN 0.222 nan 8.210 nan 0.000 0.444 171 V N 7.069 126.825 119.914 -0.263 0.000 2.350 171 V HA 0.393 4.512 4.120 -0.002 0.000 0.276 171 V C -0.032 175.727 176.094 -0.558 0.000 1.028 171 V CA -0.470 61.544 62.300 -0.476 0.000 0.860 171 V CB 1.402 32.810 31.823 -0.690 0.000 0.990 171 V HN 0.724 nan 8.190 nan 0.000 0.453 172 M N 6.959 126.202 119.600 -0.595 0.000 2.167 172 M HA 0.632 5.110 4.480 -0.002 0.000 0.333 172 M C -1.745 174.350 176.300 -0.342 0.000 1.030 172 M CA -0.467 54.428 55.300 -0.674 0.000 0.963 172 M CB 1.197 33.514 32.600 -0.471 0.000 1.589 172 M HN 0.532 nan 8.290 nan 0.000 0.431 173 L N 4.670 125.698 121.223 -0.325 0.000 2.305 173 L HA 0.725 5.064 4.340 -0.002 0.000 0.284 173 L C -0.187 176.654 176.870 -0.050 0.000 1.013 173 L CA -0.368 54.402 54.840 -0.117 0.000 0.819 173 L CB 1.796 43.643 42.059 -0.354 0.000 1.227 173 L HN 0.764 nan 8.230 nan 0.000 0.417 174 T N 0.875 115.498 114.554 0.116 0.000 2.762 174 T HA 0.489 4.838 4.350 -0.002 0.000 0.301 174 T C -1.723 173.078 174.700 0.167 0.000 1.299 174 T CA -0.434 61.736 62.100 0.116 0.000 1.005 174 T CB 2.126 71.076 68.868 0.137 0.000 1.377 174 T HN 0.495 nan 8.240 nan 0.000 0.504 175 Q N 1.520 121.401 119.800 0.136 0.000 2.387 175 Q HA 0.667 5.006 4.340 -0.002 0.000 0.273 175 Q C -0.550 175.512 176.000 0.103 0.000 1.089 175 Q CA -0.743 55.134 55.803 0.124 0.000 0.824 175 Q CB 1.521 30.331 28.738 0.119 0.000 1.367 175 Q HN 0.786 nan 8.270 nan 0.000 0.443 184 V N 0.345 120.327 119.914 0.114 0.000 2.994 184 V HA 0.856 4.975 4.120 -0.002 0.000 0.318 184 V C 0.048 176.173 176.094 0.053 0.000 1.085 184 V CA -0.516 61.834 62.300 0.083 0.000 0.998 184 V CB 1.636 33.483 31.823 0.040 0.000 1.063 184 V HN 0.887 nan 8.190 nan 0.000 0.447 185 H N 2.897 121.771 119.070 -0.326 0.000 2.982 185 H HA 0.346 4.901 4.556 -0.002 0.000 0.261 185 H C 0.309 175.220 175.328 -0.695 0.000 1.603 185 H CA -0.078 55.445 56.048 -0.874 0.000 1.398 185 H CB -0.282 29.020 29.762 -0.767 0.000 1.693 185 H HN 0.846 nan 8.280 nan 0.000 0.535 186 Y N -0.146 119.880 120.300 -0.457 0.000 2.546 186 Y HA 0.120 4.668 4.550 -0.002 0.000 0.287 186 Y C 0.057 175.996 175.900 0.066 0.000 1.158 186 Y CA -1.225 56.779 58.100 -0.159 0.000 1.307 186 Y CB -0.431 37.870 38.460 -0.265 0.000 1.036 186 Y HN 0.358 nan 8.280 nan 0.000 0.532 187 W N 1.474 122.613 121.300 -0.268 0.000 2.497 187 W HA 0.800 5.459 4.660 -0.001 0.000 0.359 187 W C -2.970 173.608 176.519 0.098 0.000 1.131 187 W CA -3.124 54.201 57.345 -0.034 0.000 1.280 187 W CB 0.343 29.631 29.460 -0.287 0.000 1.319 187 W HN -0.313 nan 8.180 nan 0.000 0.626 188 P HA 0.205 nan 4.420 nan 0.000 0.285 188 P C 0.336 177.740 177.300 0.173 0.000 1.269 188 P CA -0.219 62.993 63.100 0.186 0.000 0.844 188 P CB 2.135 33.953 31.700 0.195 0.000 1.094 189 T N -0.890 113.724 114.554 0.099 0.000 2.821 189 T HA -0.097 4.252 4.350 -0.002 0.000 0.267 189 T C 1.388 176.149 174.700 0.102 0.000 1.046 189 T CA 1.588 63.754 62.100 0.109 0.000 1.139 189 T CB -0.029 68.878 68.868 0.065 0.000 0.871 189 T HN 0.504 nan 8.240 nan 0.000 0.454 190 E N -0.326 119.920 120.200 0.077 0.000 3.701 190 E HA 0.290 4.639 4.350 -0.002 0.000 0.206 190 E C -0.548 176.083 176.600 0.051 0.000 1.229 190 E CA -0.116 56.319 56.400 0.059 0.000 1.573 190 E CB 0.635 30.357 29.700 0.036 0.000 1.449 190 E HN 0.506 nan 8.360 nan 0.000 0.618 191 E N -0.211 120.006 120.200 0.029 0.000 2.311 191 E HA 0.459 4.808 4.350 -0.002 0.000 0.281 191 E C -1.657 174.917 176.600 -0.044 0.000 0.905 191 E CA -0.315 56.088 56.400 0.004 0.000 0.778 191 E CB 1.917 31.612 29.700 -0.008 0.000 1.240 191 E HN 0.091 nan 8.360 nan 0.000 0.410 192 E N 1.363 121.509 120.200 -0.091 0.000 2.433 192 E HA 0.500 4.848 4.350 -0.002 0.000 0.278 192 E C -1.645 174.715 176.600 -0.401 0.000 0.976 192 E CA -0.555 55.670 56.400 -0.291 0.000 0.793 192 E CB 2.202 31.631 29.700 -0.450 0.000 1.311 192 E HN 0.300 nan 8.360 nan 0.000 0.460 193 T N 2.424 116.699 114.554 -0.465 0.000 2.779 193 T HA 0.515 4.864 4.350 -0.002 0.000 0.280 193 T C -1.137 173.317 174.700 -0.411 0.000 0.987 193 T CA -0.243 61.679 62.100 -0.296 0.000 0.966 193 T CB 0.086 68.857 68.868 -0.162 0.000 0.933 193 T HN 0.263 nan 8.240 nan 0.000 0.442 194 Y N 1.997 122.346 120.300 0.081 0.000 2.447 194 Y HA 0.512 5.061 4.550 -0.002 0.000 0.325 194 Y C 1.167 177.200 175.900 0.221 0.000 0.976 194 Y CA -0.376 57.833 58.100 0.182 0.000 1.280 194 Y CB 1.121 39.756 38.460 0.292 0.000 1.104 194 Y HN 1.011 nan 8.280 nan 0.000 0.486 195 G N 3.814 112.750 108.800 0.226 0.000 2.596 195 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.304 195 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.304 195 G C -1.478 173.396 174.900 -0.043 0.000 1.189 195 G CA 0.183 45.343 45.100 0.100 0.000 0.986 195 G HN 0.534 nan 8.290 nan 0.000 0.548 196 P HA 0.324 nan 4.420 nan 0.000 0.255 196 P C -0.153 176.864 177.300 -0.472 0.000 1.248 196 P CA 0.356 63.225 63.100 -0.386 0.000 0.807 196 P CB -0.033 31.398 31.700 -0.449 0.000 1.150 197 F N 0.313 120.295 119.950 0.053 0.000 2.443 197 F HA 0.475 5.001 4.527 -0.002 0.000 0.335 197 F C 0.898 176.679 175.800 -0.031 0.000 1.104 197 F CA -0.940 57.060 58.000 -0.000 0.000 1.013 197 F CB 1.443 40.447 39.000 0.006 0.000 1.136 197 F HN -0.260 nan 8.300 nan 0.000 0.470 198 Q N 3.824 123.693 119.800 0.116 0.000 2.325 198 Q HA 0.497 4.836 4.340 -0.002 0.000 0.262 198 Q C -1.345 174.667 176.000 0.021 0.000 0.968 198 Q CA -0.528 55.293 55.803 0.030 0.000 0.877 198 Q CB 0.994 29.725 28.738 -0.011 0.000 1.253 198 Q HN 0.515 nan 8.270 nan 0.000 0.448 199 I N 4.036 124.605 120.570 -0.001 0.000 2.378 199 I HA 0.489 4.658 4.170 -0.002 0.000 0.291 199 I C -0.060 176.068 176.117 0.018 0.000 0.992 199 I CA -0.446 60.827 61.300 -0.045 0.000 1.154 199 I CB 1.448 39.349 38.000 -0.165 0.000 1.315 199 I HN 0.631 nan 8.210 nan 0.000 0.448 200 R N 4.796 125.309 120.500 0.022 0.000 2.670 200 R HA 0.601 4.940 4.340 -0.002 0.000 0.289 200 R C -0.813 175.522 176.300 0.058 0.000 0.965 200 R CA -0.938 55.187 56.100 0.042 0.000 0.899 200 R CB 3.268 33.587 30.300 0.033 0.000 1.173 200 R HN 0.590 nan 8.270 nan 0.000 0.456 201 I N 2.332 122.945 120.570 0.073 0.000 2.315 201 I HA 0.034 4.203 4.170 -0.002 0.000 0.291 201 I C 0.707 176.860 176.117 0.059 0.000 1.006 201 I CA 0.137 61.482 61.300 0.075 0.000 1.265 201 I CB 1.567 39.628 38.000 0.102 0.000 1.387 201 I HN 0.546 nan 8.210 nan 0.000 0.475 202 Q N 3.645 123.478 119.800 0.054 0.000 2.259 202 Q HA 0.144 4.483 4.340 -0.002 0.000 0.201 202 Q C -0.124 175.903 176.000 0.045 0.000 0.938 202 Q CA 0.467 56.298 55.803 0.047 0.000 0.872 202 Q CB 0.048 28.815 28.738 0.047 0.000 0.971 202 Q HN 0.857 nan 8.270 nan 0.000 0.494 203 D N -1.773 118.656 120.400 0.047 0.000 2.655 203 D HA 0.491 5.130 4.640 -0.002 0.000 0.229 203 D C -1.531 174.795 176.300 0.045 0.000 1.229 203 D CA -0.474 53.553 54.000 0.045 0.000 0.807 203 D CB 1.627 42.453 40.800 0.043 0.000 1.514 203 D HN 0.030 nan 8.370 nan 0.000 0.444 204 M N 3.194 122.821 119.600 0.044 0.000 2.149 204 M HA 0.280 4.759 4.480 -0.002 0.000 0.273 204 M C -1.983 174.342 176.300 0.042 0.000 0.972 204 M CA -0.517 54.809 55.300 0.044 0.000 0.984 204 M CB 1.364 33.996 32.600 0.053 0.000 1.699 204 M HN 0.518 nan 8.290 nan 0.000 0.462 205 K N 4.279 124.705 120.400 0.044 0.000 2.483 205 K HA 0.391 4.710 4.320 -0.002 0.000 0.256 205 K C -1.017 175.602 176.600 0.032 0.000 0.961 205 K CA -0.204 56.106 56.287 0.038 0.000 0.873 205 K CB 1.289 33.818 32.500 0.047 0.000 1.107 205 K HN 0.711 nan 8.250 nan 0.000 0.432 206 E N 3.567 123.772 120.200 0.009 0.000 2.180 206 E HA 0.114 4.463 4.350 -0.002 0.000 0.283 206 E C -0.490 176.063 176.600 -0.077 0.000 1.061 206 E CA -0.435 55.952 56.400 -0.022 0.000 0.861 206 E CB 0.812 30.502 29.700 -0.016 0.000 1.056 206 E HN 0.563 nan 8.360 nan 0.000 0.407 207 C N 3.853 123.051 119.300 -0.171 0.000 2.328 207 C HA 0.234 4.693 4.460 -0.002 0.000 0.378 207 C C -0.887 173.919 174.990 -0.307 0.000 1.249 207 C CA -1.284 57.554 59.018 -0.299 0.000 2.204 207 C CB 0.506 27.887 27.740 -0.598 0.000 2.218 207 C HN 0.677 nan 8.230 nan 0.000 0.564 208 P HA -0.073 nan 4.420 nan 0.000 0.218 208 P C 0.567 177.732 177.300 -0.225 0.000 1.148 208 P CA 1.468 64.451 63.100 -0.196 0.000 0.822 208 P CB 0.204 31.819 31.700 -0.142 0.000 0.784 209 E N -3.456 116.534 120.200 -0.350 0.000 2.541 209 E HA 0.149 4.498 4.350 -0.002 0.000 0.219 209 E C -0.287 176.172 176.600 -0.234 0.000 0.922 209 E CA -0.168 56.070 56.400 -0.270 0.000 1.095 209 E CB 0.453 30.118 29.700 -0.057 0.000 1.112 209 E HN 0.349 nan 8.360 nan 0.000 0.516 210 Y N -3.187 117.069 120.300 -0.073 0.000 2.656 210 Y HA 0.601 5.150 4.550 -0.002 0.000 0.334 210 Y C -0.767 175.121 175.900 -0.019 0.000 1.179 210 Y CA -1.593 56.483 58.100 -0.041 0.000 1.050 210 Y CB 0.817 39.333 38.460 0.094 0.000 1.308 210 Y HN -0.372 nan 8.280 nan 0.000 0.456 211 T N 2.226 116.892 114.554 0.187 0.000 2.749 211 T HA 0.536 4.885 4.350 -0.002 0.000 0.287 211 T C -0.754 174.035 174.700 0.148 0.000 0.970 211 T CA -0.655 61.516 62.100 0.118 0.000 0.980 211 T CB 1.158 70.059 68.868 0.056 0.000 0.924 211 T HN 0.558 nan 8.240 nan 0.000 0.456 212 V N 5.218 125.224 119.914 0.154 0.000 2.364 212 V HA 0.394 4.513 4.120 -0.002 0.000 0.272 212 V C 0.422 176.553 176.094 0.062 0.000 1.036 212 V CA -0.669 61.699 62.300 0.113 0.000 0.880 212 V CB 0.702 32.614 31.823 0.149 0.000 0.991 212 V HN 0.704 nan 8.190 nan 0.000 0.460 213 R N 3.648 124.173 120.500 0.043 0.000 2.393 213 R HA 0.471 4.810 4.340 -0.002 0.000 0.310 213 R C -0.687 175.643 176.300 0.051 0.000 0.968 213 R CA -0.757 55.353 56.100 0.017 0.000 0.867 213 R CB 1.526 31.767 30.300 -0.098 0.000 1.124 213 R HN 0.553 nan 8.270 nan 0.000 0.450 214 Q N 3.853 123.684 119.800 0.051 0.000 2.360 214 Q HA 0.324 4.663 4.340 -0.002 0.000 0.254 214 Q C -0.586 175.453 176.000 0.065 0.000 0.975 214 Q CA -0.133 55.707 55.803 0.062 0.000 0.912 214 Q CB 1.284 30.055 28.738 0.056 0.000 1.212 214 Q HN 0.460 nan 8.270 nan 0.000 0.452 215 L N 1.350 122.624 121.223 0.084 0.000 2.313 215 L HA 0.653 4.992 4.340 -0.002 0.000 0.268 215 L C 0.521 177.442 176.870 0.085 0.000 1.010 215 L CA -0.882 54.009 54.840 0.085 0.000 0.814 215 L CB 1.890 44.017 42.059 0.114 0.000 1.304 215 L HN 0.490 nan 8.230 nan 0.000 0.441 216 T N -0.884 113.709 114.554 0.066 0.000 2.887 216 T HA 0.698 5.047 4.350 -0.002 0.000 0.288 216 T C -0.723 174.009 174.700 0.052 0.000 1.021 216 T CA -0.603 61.542 62.100 0.076 0.000 1.000 216 T CB 2.205 71.118 68.868 0.075 0.000 1.034 216 T HN 0.533 nan 8.240 nan 0.000 0.467 217 I N 1.631 122.267 120.570 0.111 0.000 2.466 217 I HA 0.503 4.672 4.170 -0.002 0.000 0.289 217 I C -0.947 175.313 176.117 0.239 0.000 1.026 217 I CA -0.762 60.611 61.300 0.123 0.000 1.078 217 I CB 1.875 39.956 38.000 0.135 0.000 1.249 217 I HN 0.865 nan 8.210 nan 0.000 0.429 218 Q N 6.377 126.276 119.800 0.165 0.000 2.331 218 Q HA 0.349 4.688 4.340 -0.002 0.000 0.267 218 Q C -2.164 173.864 176.000 0.048 0.000 1.006 218 Q CA -0.677 55.200 55.803 0.124 0.000 0.818 218 Q CB 1.925 30.700 28.738 0.062 0.000 1.276 218 Q HN 0.676 nan 8.270 nan 0.000 0.450 219 Y N 5.089 125.217 120.300 -0.287 0.000 2.331 219 Y HA 0.250 4.799 4.550 -0.002 0.000 0.334 219 Y C 0.011 175.772 175.900 -0.231 0.000 0.960 219 Y CA -0.126 57.704 58.100 -0.451 0.000 1.130 219 Y CB 0.908 38.761 38.460 -1.012 0.000 1.164 219 Y HN 0.930 nan 8.280 nan 0.000 0.458 220 Q N 1.945 121.277 119.800 -0.780 0.000 2.095 220 Q HA -0.328 4.011 4.340 -0.002 0.000 0.396 220 Q C 1.397 177.277 176.000 -0.199 0.000 0.650 220 Q CA 2.225 57.723 55.803 -0.509 0.000 0.949 220 Q CB -1.045 27.377 28.738 -0.527 0.000 2.635 220 Q HN 0.908 nan 8.270 nan 0.000 0.845 221 E N 1.854 122.003 120.200 -0.085 0.000 2.400 221 E HA 0.055 4.404 4.350 -0.002 0.000 0.195 221 E C 0.317 176.960 176.600 0.073 0.000 1.012 221 E CA 0.637 57.036 56.400 -0.002 0.000 0.875 221 E CB 0.175 29.885 29.700 0.015 0.000 0.859 221 E HN 0.523 nan 8.360 nan 0.000 0.498 222 E N 1.014 121.305 120.200 0.150 0.000 2.174 222 E HA 0.301 4.650 4.350 -0.002 0.000 0.282 222 E C -0.917 175.874 176.600 0.318 0.000 0.992 222 E CA -0.562 56.010 56.400 0.285 0.000 0.803 222 E CB 0.987 30.988 29.700 0.502 0.000 1.090 222 E HN -0.027 nan 8.360 nan 0.000 0.396 223 R N 4.109 124.763 120.500 0.256 0.000 2.476 223 R HA 0.380 4.719 4.340 -0.002 0.000 0.305 223 R C -0.892 175.542 176.300 0.222 0.000 0.965 223 R CA -0.600 55.641 56.100 0.235 0.000 0.867 223 R CB 1.016 31.398 30.300 0.136 0.000 1.176 223 R HN 0.531 nan 8.270 nan 0.000 0.447 224 R N 1.705 122.362 120.500 0.263 0.000 2.664 224 R HA 0.396 4.735 4.340 -0.002 0.000 0.286 224 R C -0.618 175.763 176.300 0.134 0.000 0.967 224 R CA -0.859 55.344 56.100 0.172 0.000 0.933 224 R CB 2.247 32.638 30.300 0.151 0.000 1.146 224 R HN 0.492 nan 8.270 nan 0.000 0.468 225 S N 1.277 117.033 115.700 0.094 0.000 2.489 225 S HA 0.287 4.756 4.470 -0.002 0.000 0.277 225 S C -0.327 174.329 174.600 0.094 0.000 1.230 225 S CA -0.661 57.591 58.200 0.087 0.000 1.053 225 S CB 1.150 64.389 63.200 0.066 0.000 0.955 225 S HN 0.240 nan 8.310 nan 0.000 0.488 226 V N 4.097 124.084 119.914 0.121 0.000 2.444 226 V HA 0.397 4.516 4.120 -0.002 0.000 0.294 226 V C 0.064 176.244 176.094 0.144 0.000 1.022 226 V CA -0.900 61.490 62.300 0.150 0.000 0.850 226 V CB 1.592 33.563 31.823 0.247 0.000 0.992 226 V HN 0.756 nan 8.190 nan 0.000 0.426 227 K N 4.003 124.471 120.400 0.113 0.000 2.258 227 K HA 0.327 4.646 4.320 -0.002 0.000 0.284 227 K C -0.710 175.960 176.600 0.117 0.000 1.051 227 K CA -0.455 55.889 56.287 0.095 0.000 0.923 227 K CB 0.499 33.030 32.500 0.052 0.000 1.046 227 K HN 0.876 nan 8.250 nan 0.000 0.474 228 H N 5.917 124.981 119.070 -0.010 0.000 2.589 228 H HA 0.323 4.878 4.556 -0.002 0.000 0.335 228 H C -1.118 174.137 175.328 -0.122 0.000 1.019 228 H CA -0.657 55.351 56.048 -0.066 0.000 1.213 228 H CB 0.733 30.418 29.762 -0.128 0.000 1.472 228 H HN 0.548 nan 8.280 nan 0.000 0.508 229 I N 6.935 127.219 120.570 -0.477 0.000 2.382 229 I HA 0.193 4.362 4.170 -0.002 0.000 0.286 229 I C -0.342 175.526 176.117 -0.415 0.000 1.002 229 I CA -0.605 60.495 61.300 -0.334 0.000 1.135 229 I CB 2.072 39.879 38.000 -0.322 0.000 1.288 229 I HN 0.314 nan 8.210 nan 0.000 0.448 230 L N 7.040 128.145 121.223 -0.196 0.000 2.264 230 L HA 0.454 4.793 4.340 -0.002 0.000 0.287 230 L C -1.191 175.734 176.870 0.091 0.000 1.039 230 L CA -0.541 54.236 54.840 -0.105 0.000 0.829 230 L CB 0.853 42.870 42.059 -0.070 0.000 1.211 230 L HN 0.500 nan 8.230 nan 0.000 0.427 231 F N 5.084 125.012 119.950 -0.037 0.000 2.334 231 F HA 0.392 4.918 4.527 -0.002 0.000 0.367 231 F C 0.359 176.231 175.800 0.121 0.000 1.115 231 F CA 0.029 58.082 58.000 0.090 0.000 1.116 231 F CB 1.328 40.380 39.000 0.086 0.000 1.230 231 F HN 0.467 nan 8.300 nan 0.000 0.484 232 S N 4.194 119.803 115.700 -0.153 0.000 2.718 232 S HA 0.699 5.168 4.470 -0.002 0.000 0.292 232 S C 0.506 175.031 174.600 -0.125 0.000 1.125 232 S CA 0.104 58.282 58.200 -0.037 0.000 1.013 232 S CB 1.234 64.431 63.200 -0.005 0.000 1.192 232 S HN 1.716 nan 8.310 nan 0.000 0.535 233 A N -0.143 122.683 122.820 0.011 0.000 2.872 233 A HA -0.137 4.182 4.320 -0.002 0.000 0.273 233 A C -0.330 177.368 177.584 0.190 0.000 1.442 233 A CA 1.136 53.191 52.037 0.030 0.000 0.801 233 A CB -2.184 16.764 19.000 -0.088 0.000 1.031 233 A HN 0.811 nan 8.150 nan 0.000 0.582 234 W N 0.587 121.941 121.300 0.090 0.000 2.516 234 W HA 0.559 5.218 4.660 -0.002 0.000 0.293 234 W C -3.130 173.425 176.519 0.060 0.000 1.006 234 W CA -2.711 54.707 57.345 0.122 0.000 1.483 234 W CB 1.005 30.615 29.460 0.251 0.000 1.316 234 W HN 0.159 nan 8.180 nan 0.000 0.411 235 P HA 0.039 nan 4.420 nan 0.000 0.271 235 P C -0.236 177.134 177.300 0.118 0.000 1.218 235 P CA 0.299 63.513 63.100 0.190 0.000 0.780 235 P CB 0.879 32.672 31.700 0.156 0.000 0.901 236 D N 0.375 120.789 120.400 0.024 0.000 2.423 236 D HA -0.005 4.634 4.640 -0.002 0.000 0.238 236 D C -0.247 176.024 176.300 -0.047 0.000 1.142 236 D CA -0.099 53.812 54.000 -0.148 0.000 0.884 236 D CB -0.327 40.378 40.800 -0.158 0.000 1.199 236 D HN 0.533 nan 8.370 nan 0.000 0.438 237 H N -1.556 117.519 119.070 0.009 0.000 3.080 237 H HA -0.199 4.356 4.556 -0.002 0.000 0.254 237 H C -0.535 174.824 175.328 0.051 0.000 1.179 237 H CA 1.326 57.390 56.048 0.026 0.000 1.144 237 H CB -1.763 28.006 29.762 0.011 0.000 1.261 237 H HN 0.593 nan 8.280 nan 0.000 0.333 238 Q N -0.261 119.630 119.800 0.151 0.000 2.587 238 Q HA 0.552 4.891 4.340 -0.002 0.000 0.293 238 Q C 0.240 176.357 176.000 0.195 0.000 1.083 238 Q CA -0.433 55.452 55.803 0.136 0.000 0.792 238 Q CB 2.425 31.241 28.738 0.130 0.000 1.484 238 Q HN 0.312 nan 8.270 nan 0.000 0.446 239 T N -2.172 112.339 114.554 -0.072 0.000 2.912 239 T HA 0.591 4.940 4.350 -0.002 0.000 0.280 239 T C -2.491 171.772 174.700 -0.729 0.000 0.989 239 T CA -1.918 59.887 62.100 -0.492 0.000 0.995 239 T CB 1.000 69.253 68.868 -1.026 0.000 1.077 239 T HN 0.173 nan 8.240 nan 0.000 0.531 240 P HA 0.194 nan 4.420 nan 0.000 0.271 240 P C 0.693 177.735 177.300 -0.430 0.000 1.244 240 P CA -0.298 62.303 63.100 -0.832 0.000 0.793 240 P CB 0.405 31.634 31.700 -0.785 0.000 0.984 241 E N -0.442 119.656 120.200 -0.169 0.000 2.110 241 E HA -0.083 4.266 4.350 -0.002 0.000 0.193 241 E C 0.537 177.140 176.600 0.006 0.000 0.988 241 E CA 1.223 57.580 56.400 -0.071 0.000 0.804 241 E CB -0.030 29.652 29.700 -0.030 0.000 0.745 241 E HN 0.572 nan 8.360 nan 0.000 0.458 242 S N -2.144 113.607 115.700 0.085 0.000 2.688 242 S HA 0.603 5.072 4.470 -0.002 0.000 0.275 242 S C 0.361 175.186 174.600 0.374 0.000 1.175 242 S CA -0.457 57.887 58.200 0.239 0.000 0.818 242 S CB 1.345 64.632 63.200 0.146 0.000 1.157 242 S HN 0.010 nan 8.310 nan 0.000 0.482 243 A N 0.481 123.497 122.820 0.327 0.000 2.016 243 A HA 0.380 4.699 4.320 -0.002 0.000 0.217 243 A C 2.024 179.672 177.584 0.107 0.000 1.162 243 A CA 1.412 53.548 52.037 0.166 0.000 0.662 243 A CB -1.605 17.327 19.000 -0.114 0.000 0.812 243 A HN 1.312 nan 8.150 nan 0.000 0.450 244 G N 0.945 109.809 108.800 0.107 0.000 2.491 244 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.218 244 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.218 244 G C -0.221 174.765 174.900 0.143 0.000 1.180 244 G CA 1.398 46.556 45.100 0.096 0.000 0.774 244 G HN 0.492 nan 8.290 nan 0.000 0.562 245 P HA -0.080 nan 4.420 nan 0.000 0.216 245 P C 1.987 179.511 177.300 0.373 0.000 1.150 245 P CA 0.557 63.853 63.100 0.327 0.000 0.837 245 P CB -0.083 31.828 31.700 0.351 0.000 0.786 246 L N -0.884 120.442 121.223 0.171 0.000 2.027 246 L HA -0.117 4.222 4.340 -0.002 0.000 0.206 246 L C 2.204 179.092 176.870 0.031 0.000 1.074 246 L CA 1.756 56.575 54.840 -0.034 0.000 0.745 246 L CB -1.428 40.581 42.059 -0.084 0.000 0.898 246 L HN -0.130 nan 8.230 nan 0.000 0.433 247 L N -0.823 120.431 121.223 0.053 0.000 2.079 247 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 247 L C 2.710 179.642 176.870 0.103 0.000 1.081 247 L CA 1.255 56.126 54.840 0.050 0.000 0.752 247 L CB -0.493 41.611 42.059 0.075 0.000 0.896 247 L HN 0.257 nan 8.230 nan 0.000 0.433 248 R N -0.590 120.009 120.500 0.166 0.000 2.148 248 R HA -0.120 4.219 4.340 -0.002 0.000 0.223 248 R C 2.157 178.615 176.300 0.263 0.000 1.088 248 R CA 0.779 57.017 56.100 0.230 0.000 0.985 248 R CB -0.295 30.170 30.300 0.275 0.000 0.880 248 R HN 0.198 nan 8.270 nan 0.000 0.451 249 L N 0.693 122.050 121.223 0.223 0.000 2.027 249 L HA -0.120 4.219 4.340 -0.002 0.000 0.206 249 L C 2.011 178.924 176.870 0.071 0.000 1.074 249 L CA 1.573 56.422 54.840 0.015 0.000 0.745 249 L CB -0.339 41.697 42.059 -0.038 0.000 0.898 249 L HN -0.134 nan 8.230 nan 0.000 0.433 250 V N 0.245 120.234 119.914 0.125 0.000 2.295 250 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 250 V C 2.834 178.956 176.094 0.047 0.000 1.049 250 V CA 1.685 64.025 62.300 0.067 0.000 1.024 250 V CB -1.417 30.332 31.823 -0.124 0.000 0.648 250 V HN 0.615 nan 8.190 nan 0.000 0.447 251 A N -0.076 122.778 122.820 0.058 0.000 1.908 251 A HA -0.293 4.026 4.320 -0.002 0.000 0.218 251 A C 2.186 179.809 177.584 0.065 0.000 1.181 251 A CA 2.204 54.284 52.037 0.070 0.000 0.627 251 A CB -0.561 18.498 19.000 0.099 0.000 0.818 251 A HN 0.578 nan 8.150 nan 0.000 0.445 252 E N -0.132 120.102 120.200 0.057 0.000 2.085 252 E HA -0.127 4.222 4.350 -0.002 0.000 0.194 252 E C 1.801 178.400 176.600 -0.003 0.000 0.994 252 E CA 1.567 57.977 56.400 0.018 0.000 0.801 252 E CB -0.403 29.217 29.700 -0.133 0.000 0.743 252 E HN 0.255 nan 8.360 nan 0.000 0.453 253 V N 1.197 121.119 119.914 0.013 0.000 2.295 253 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 253 V C 2.259 178.384 176.094 0.051 0.000 1.049 253 V CA 2.067 64.400 62.300 0.055 0.000 1.024 253 V CB -0.501 31.440 31.823 0.196 0.000 0.648 253 V HN 0.299 nan 8.190 nan 0.000 0.447 254 E N 0.320 120.548 120.200 0.046 0.000 2.153 254 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 254 E C 2.199 178.813 176.600 0.023 0.000 0.988 254 E CA 1.674 58.090 56.400 0.027 0.000 0.811 254 E CB -0.104 29.607 29.700 0.018 0.000 0.746 254 E HN 0.814 nan 8.360 nan 0.000 0.466 255 E N 0.894 121.112 120.200 0.031 0.000 2.479 255 E HA 0.087 4.436 4.350 -0.002 0.000 0.193 255 E C 0.882 177.499 176.600 0.028 0.000 1.049 255 E CA -0.014 56.404 56.400 0.031 0.000 0.870 255 E CB -0.037 29.689 29.700 0.043 0.000 0.944 255 E HN -0.025 nan 8.360 nan 0.000 0.492 256 S N 2.607 118.321 115.700 0.024 0.000 2.549 256 S HA 0.346 4.815 4.470 -0.002 0.000 0.283 256 S C -2.054 172.555 174.600 0.016 0.000 1.320 256 S CA -0.803 57.410 58.200 0.021 0.000 1.058 256 S CB 0.976 64.185 63.200 0.016 0.000 0.882 256 S HN 0.437 nan 8.310 nan 0.000 0.498 257 P HA 0.285 nan 4.420 nan 0.000 0.276 257 P C -0.672 176.632 177.300 0.006 0.000 1.243 257 P CA -0.175 62.933 63.100 0.013 0.000 0.768 257 P CB 0.261 31.971 31.700 0.016 0.000 0.856 258 E N 1.396 121.595 120.200 -0.001 0.000 2.026 258 E HA 0.426 4.775 4.350 -0.002 0.000 0.253 258 E C 1.345 177.940 176.600 -0.009 0.000 1.056 258 E CA 0.115 56.510 56.400 -0.009 0.000 0.927 258 E CB -0.669 29.021 29.700 -0.017 0.000 1.172 258 E HN 0.635 nan 8.360 nan 0.000 0.445 259 T N 0.011 114.562 114.554 -0.006 0.000 2.821 259 T HA 0.406 4.755 4.350 -0.002 0.000 0.267 259 T C 1.629 176.322 174.700 -0.012 0.000 1.046 259 T CA 1.221 63.318 62.100 -0.005 0.000 1.139 259 T CB -0.143 68.726 68.868 0.002 0.000 0.871 259 T HN 1.106 nan 8.240 nan 0.000 0.454 260 A N 0.547 123.355 122.820 -0.020 0.000 2.520 260 A HA 0.617 4.936 4.320 -0.002 0.000 0.235 260 A C 2.062 179.630 177.584 -0.028 0.000 1.065 260 A CA 0.457 52.476 52.037 -0.029 0.000 0.764 260 A CB -0.131 18.843 19.000 -0.043 0.000 1.002 260 A HN 0.819 nan 8.150 nan 0.000 0.502 261 A N 1.306 124.109 122.820 -0.028 0.000 1.873 261 A HA 0.265 4.584 4.320 -0.002 0.000 0.215 261 A C 1.434 178.999 177.584 -0.032 0.000 1.186 261 A CA 2.097 54.119 52.037 -0.026 0.000 0.616 261 A CB -1.113 17.873 19.000 -0.023 0.000 0.823 261 A HN 1.996 nan 8.150 nan 0.000 0.442 262 H N 0.204 119.250 119.070 -0.041 0.000 2.683 262 H HA 0.604 5.159 4.556 -0.002 0.000 0.270 262 H C -2.814 172.480 175.328 -0.056 0.000 1.201 262 H CA -2.189 53.830 56.048 -0.048 0.000 1.277 262 H CB -0.603 29.128 29.762 -0.051 0.000 1.400 262 H HN 0.310 nan 8.280 nan 0.000 0.504 263 P HA 0.211 nan 4.420 nan 0.000 0.265 263 P C 1.100 178.359 177.300 -0.069 0.000 1.193 263 P CA 0.547 63.611 63.100 -0.059 0.000 0.765 263 P CB 1.081 32.747 31.700 -0.057 0.000 0.823 264 G N 3.426 112.184 108.800 -0.069 0.000 2.651 264 G HA2 0.384 4.343 3.960 -0.002 0.000 0.260 264 G HA3 0.384 4.343 3.960 -0.002 0.000 0.260 264 G C -2.500 172.362 174.900 -0.064 0.000 1.216 264 G CA -1.061 43.999 45.100 -0.067 0.000 0.913 264 G HN 0.322 nan 8.290 nan 0.000 0.535 265 P HA 0.196 nan 4.420 nan 0.000 0.271 265 P C -0.225 177.057 177.300 -0.030 0.000 1.218 265 P CA -0.158 62.922 63.100 -0.034 0.000 0.780 265 P CB 0.754 32.486 31.700 0.053 0.000 0.901 266 I N 2.054 122.604 120.570 -0.032 0.000 2.416 266 I HA 0.066 4.235 4.170 -0.002 0.000 0.288 266 I C 0.188 176.378 176.117 0.121 0.000 1.051 266 I CA -0.464 60.869 61.300 0.054 0.000 1.375 266 I CB 0.692 38.765 38.000 0.123 0.000 1.407 266 I HN 0.006 nan 8.210 nan 0.000 0.516 267 V N 8.072 128.024 119.914 0.064 0.000 2.455 267 V HA 0.153 4.272 4.120 -0.002 0.000 0.273 267 V C 0.171 176.310 176.094 0.075 0.000 1.045 267 V CA -0.302 62.038 62.300 0.066 0.000 0.976 267 V CB 1.208 33.046 31.823 0.025 0.000 0.993 267 V HN 0.386 nan 8.190 nan 0.000 0.475 268 V N 6.152 126.111 119.914 0.073 0.000 2.417 268 V HA 0.577 4.696 4.120 -0.002 0.000 0.291 268 V C -0.391 175.712 176.094 0.014 0.000 1.024 268 V CA -0.637 61.637 62.300 -0.044 0.000 0.861 268 V CB 1.503 33.301 31.823 -0.041 0.000 0.985 268 V HN 1.142 nan 8.190 nan 0.000 0.436 269 H N 1.793 120.802 119.070 -0.101 0.000 2.928 269 H HA 0.929 5.484 4.556 -0.002 0.000 0.371 269 H C -0.507 174.750 175.328 -0.120 0.000 1.186 269 H CA -0.361 55.634 56.048 -0.088 0.000 1.134 269 H CB 2.158 31.884 29.762 -0.060 0.000 1.824 269 H HN 0.681 nan 8.280 nan 0.000 0.554 270 S N 0.608 116.334 115.700 0.044 0.000 2.688 270 S HA 0.294 4.762 4.470 -0.002 0.000 0.275 270 S C 0.827 175.474 174.600 0.078 0.000 1.175 270 S CA -0.329 57.862 58.200 -0.015 0.000 0.818 270 S CB 1.132 64.216 63.200 -0.193 0.000 1.157 270 S HN 0.766 nan 8.310 nan 0.000 0.482 271 S N 0.452 116.191 115.700 0.066 0.000 2.368 271 S HA -0.183 4.286 4.470 -0.002 0.000 0.226 271 S C 1.793 176.524 174.600 0.219 0.000 1.044 271 S CA 2.115 60.394 58.200 0.131 0.000 1.062 271 S CB -1.118 62.176 63.200 0.157 0.000 0.931 271 S HN 1.182 nan 8.310 nan 0.000 0.440 272 A N -0.882 122.064 122.820 0.210 0.000 2.147 272 A HA 0.513 4.832 4.320 -0.002 0.000 0.211 272 A C 1.739 179.396 177.584 0.121 0.000 1.160 272 A CA 1.012 53.199 52.037 0.250 0.000 0.781 272 A CB -0.760 18.288 19.000 0.079 0.000 0.842 272 A HN 1.492 nan 8.150 nan 0.000 0.475 273 G N -0.364 108.465 108.800 0.049 0.000 2.147 273 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.244 273 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.244 273 G C 0.658 175.563 174.900 0.009 0.000 1.005 273 G CA 0.955 46.069 45.100 0.024 0.000 0.713 273 G HN 1.326 nan 8.290 nan 0.000 0.515 274 I N -4.917 115.649 120.570 -0.008 0.000 4.738 274 I HA 0.479 4.648 4.170 -0.002 0.000 0.315 274 I C 1.971 178.068 176.117 -0.033 0.000 1.214 274 I CA 0.817 62.121 61.300 0.006 0.000 1.337 274 I CB -0.372 37.678 38.000 0.084 0.000 1.433 274 I HN 0.048 nan 8.210 nan 0.000 0.472 275 G N 1.707 110.451 108.800 -0.094 0.000 2.499 275 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.213 275 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.213 275 G C 1.662 176.445 174.900 -0.193 0.000 1.230 275 G CA 0.500 45.529 45.100 -0.118 0.000 0.813 275 G HN 0.175 nan 8.290 nan 0.000 0.542 276 R N -0.179 120.071 120.500 -0.417 0.000 2.075 276 R HA -0.004 4.335 4.340 -0.002 0.000 0.232 276 R C 2.886 178.859 176.300 -0.545 0.000 1.126 276 R CA 1.627 57.224 56.100 -0.837 0.000 0.963 276 R CB -0.691 28.825 30.300 -1.308 0.000 0.858 276 R HN 0.283 nan 8.270 nan 0.000 0.435 277 T N -0.011 114.350 114.554 -0.321 0.000 2.665 277 T HA -0.173 4.176 4.350 -0.002 0.000 0.268 277 T C 1.893 176.554 174.700 -0.066 0.000 1.035 277 T CA 1.664 63.670 62.100 -0.156 0.000 1.151 277 T CB -0.617 68.191 68.868 -0.100 0.000 0.862 277 T HN 0.566 nan 8.240 nan 0.000 0.438 278 G N 0.224 108.990 108.800 -0.057 0.000 2.421 278 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.216 278 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.216 278 G C 1.934 176.848 174.900 0.023 0.000 1.171 278 G CA 1.089 46.181 45.100 -0.013 0.000 0.775 278 G HN 0.558 nan 8.290 nan 0.000 0.543 279 C N -0.083 119.265 119.300 0.079 0.000 2.413 279 C HA -0.042 4.417 4.460 -0.002 0.000 0.276 279 C C 2.420 177.519 174.990 0.182 0.000 1.236 279 C CA 0.746 59.886 59.018 0.205 0.000 1.735 279 C CB -1.277 26.733 27.740 0.450 0.000 2.031 279 C HN 0.462 nan 8.230 nan 0.000 0.474 280 F N 1.706 121.694 119.950 0.063 0.000 2.046 280 F HA -0.144 4.382 4.527 -0.002 0.000 0.297 280 F C 2.140 177.859 175.800 -0.135 0.000 1.123 280 F CA 1.754 59.749 58.000 -0.007 0.000 1.199 280 F CB -0.551 38.388 39.000 -0.101 0.000 0.972 280 F HN 0.149 nan 8.300 nan 0.000 0.474 281 I N 0.352 120.734 120.570 -0.314 0.000 2.226 281 I HA -0.295 3.873 4.170 -0.002 0.000 0.245 281 I C 2.663 178.536 176.117 -0.407 0.000 1.100 281 I CA 1.237 62.189 61.300 -0.580 0.000 1.374 281 I CB -0.953 36.696 38.000 -0.584 0.000 1.057 281 I HN 0.279 nan 8.210 nan 0.000 0.413 282 A N 0.165 122.853 122.820 -0.220 0.000 1.972 282 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 282 A C 2.358 179.828 177.584 -0.190 0.000 1.169 282 A CA 2.310 54.265 52.037 -0.137 0.000 0.635 282 A CB -0.943 18.038 19.000 -0.031 0.000 0.810 282 A HN 0.396 nan 8.150 nan 0.000 0.446 283 T N -0.932 113.470 114.554 -0.253 0.000 2.770 283 T HA -0.099 4.250 4.350 -0.002 0.000 0.263 283 T C 2.078 176.545 174.700 -0.389 0.000 1.039 283 T CA 1.406 63.331 62.100 -0.291 0.000 1.142 283 T CB -0.184 68.531 68.868 -0.255 0.000 0.868 283 T HN 0.583 nan 8.240 nan 0.000 0.435 284 R N 0.686 120.884 120.500 -0.503 0.000 2.080 284 R HA -0.023 4.316 4.340 -0.002 0.000 0.236 284 R C 2.379 178.528 176.300 -0.251 0.000 1.137 284 R CA 1.442 57.291 56.100 -0.418 0.000 0.943 284 R CB -0.489 29.551 30.300 -0.433 0.000 0.846 284 R HN 0.370 nan 8.270 nan 0.000 0.431 285 I N 0.064 120.537 120.570 -0.162 0.000 2.208 285 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 285 I C 2.461 178.540 176.117 -0.064 0.000 1.097 285 I CA 1.526 62.808 61.300 -0.031 0.000 1.363 285 I CB -0.655 37.362 38.000 0.028 0.000 1.051 285 I HN 0.449 nan 8.210 nan 0.000 0.413 286 G N -0.018 108.697 108.800 -0.140 0.000 2.422 286 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.218 286 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.218 286 G C 1.701 176.479 174.900 -0.203 0.000 1.146 286 G CA 0.952 45.962 45.100 -0.150 0.000 0.769 286 G HN 0.410 nan 8.290 nan 0.000 0.547 287 C N 0.069 119.145 119.300 -0.374 0.000 2.432 287 C HA -0.043 4.416 4.460 -0.002 0.000 0.277 287 C C 2.948 177.761 174.990 -0.295 0.000 1.249 287 C CA 1.028 59.665 59.018 -0.635 0.000 1.725 287 C CB -0.973 26.080 27.740 -1.145 0.000 2.028 287 C HN 0.531 nan 8.230 nan 0.000 0.477 288 Q N 0.229 119.862 119.800 -0.278 0.000 2.096 288 Q HA -0.257 4.082 4.340 -0.002 0.000 0.204 288 Q C 2.327 178.102 176.000 -0.376 0.000 0.982 288 Q CA 1.660 57.254 55.803 -0.349 0.000 0.850 288 Q CB -0.239 28.242 28.738 -0.429 0.000 0.901 288 Q HN 0.731 nan 8.270 nan 0.000 0.422 289 Q N 0.193 119.915 119.800 -0.131 0.000 2.079 289 Q HA -0.123 4.216 4.340 -0.002 0.000 0.200 289 Q C 2.220 178.234 176.000 0.024 0.000 0.974 289 Q CA 0.921 56.764 55.803 0.066 0.000 0.840 289 Q CB -0.076 28.750 28.738 0.147 0.000 0.898 289 Q HN 0.394 nan 8.270 nan 0.000 0.430 290 L N 0.758 121.992 121.223 0.018 0.000 2.017 290 L HA -0.226 4.112 4.340 -0.002 0.000 0.208 290 L C 2.606 179.512 176.870 0.060 0.000 1.073 290 L CA 1.343 56.220 54.840 0.062 0.000 0.745 290 L CB -0.325 41.817 42.059 0.138 0.000 0.894 290 L HN 0.184 nan 8.230 nan 0.000 0.432 291 K N -0.097 120.350 120.400 0.077 0.000 2.057 291 K HA -0.161 4.158 4.320 -0.002 0.000 0.206 291 K C 2.052 178.639 176.600 -0.022 0.000 1.050 291 K CA 1.311 57.619 56.287 0.035 0.000 0.935 291 K CB -0.034 32.503 32.500 0.061 0.000 0.715 291 K HN 0.275 nan 8.250 nan 0.000 0.439 292 A N 1.005 123.785 122.820 -0.067 0.000 1.930 292 A HA -0.061 4.258 4.320 -0.002 0.000 0.215 292 A C 1.713 179.310 177.584 0.022 0.000 1.176 292 A CA 1.159 53.170 52.037 -0.044 0.000 0.632 292 A CB -0.103 18.838 19.000 -0.098 0.000 0.819 292 A HN 0.353 nan 8.150 nan 0.000 0.445 293 R N -2.512 118.012 120.500 0.041 0.000 2.469 293 R HA 0.317 4.656 4.340 -0.002 0.000 0.250 293 R C 1.125 177.449 176.300 0.039 0.000 0.909 293 R CA 0.486 56.618 56.100 0.054 0.000 1.050 293 R CB 0.338 30.688 30.300 0.084 0.000 1.256 293 R HN 0.589 nan 8.270 nan 0.000 0.550 294 G N 2.164 110.983 108.800 0.032 0.000 2.166 294 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.260 294 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.260 294 G C -0.161 174.761 174.900 0.037 0.000 0.986 294 G CA 1.083 46.201 45.100 0.029 0.000 0.683 294 G HN 0.535 nan 8.290 nan 0.000 0.527 295 E N -2.087 118.136 120.200 0.039 0.000 2.429 295 E HA 0.780 5.129 4.350 -0.002 0.000 0.276 295 E C -1.342 175.272 176.600 0.024 0.000 0.953 295 E CA -1.179 55.241 56.400 0.034 0.000 0.787 295 E CB 2.707 32.432 29.700 0.042 0.000 1.307 295 E HN 0.690 nan 8.360 nan 0.000 0.458 296 V N 0.991 120.904 119.914 -0.002 0.000 2.686 296 V HA 0.315 4.434 4.120 -0.002 0.000 0.306 296 V C -1.787 174.285 176.094 -0.036 0.000 1.065 296 V CA -0.609 61.675 62.300 -0.027 0.000 0.894 296 V CB 1.958 33.734 31.823 -0.078 0.000 1.004 296 V HN 0.829 nan 8.190 nan 0.000 0.424 297 D N 5.472 125.862 120.400 -0.017 0.000 2.485 297 D HA 0.359 4.998 4.640 -0.002 0.000 0.229 297 D C 0.965 177.255 176.300 -0.016 0.000 1.101 297 D CA -0.157 53.842 54.000 -0.002 0.000 0.906 297 D CB 0.972 41.786 40.800 0.023 0.000 1.019 297 D HN 0.517 nan 8.370 nan 0.000 0.516 298 I N 2.471 122.996 120.570 -0.075 0.000 2.252 298 I HA -0.193 3.976 4.170 -0.002 0.000 0.245 298 I C 2.168 178.350 176.117 0.107 0.000 1.102 298 I CA 0.398 61.636 61.300 -0.103 0.000 1.385 298 I CB -0.049 37.688 38.000 -0.439 0.000 1.064 298 I HN 0.360 nan 8.210 nan 0.000 0.414 299 L N 1.259 122.605 121.223 0.205 0.000 2.042 299 L HA -0.100 4.239 4.340 -0.002 0.000 0.210 299 L C 2.289 179.256 176.870 0.163 0.000 1.076 299 L CA 2.262 57.286 54.840 0.307 0.000 0.749 299 L CB -1.214 41.035 42.059 0.317 0.000 0.893 299 L HN 0.186 nan 8.230 nan 0.000 0.432 300 G N -0.304 108.548 108.800 0.086 0.000 2.421 300 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.216 300 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.216 300 G C 1.637 176.558 174.900 0.035 0.000 1.171 300 G CA 1.091 46.208 45.100 0.029 0.000 0.775 300 G HN 0.478 nan 8.290 nan 0.000 0.543 301 I N 0.408 121.003 120.570 0.043 0.000 2.118 301 I HA -0.216 3.953 4.170 -0.002 0.000 0.241 301 I C 2.812 178.966 176.117 0.061 0.000 1.070 301 I CA 0.829 62.151 61.300 0.037 0.000 1.327 301 I CB -0.305 37.705 38.000 0.016 0.000 1.034 301 I HN 0.041 nan 8.210 nan 0.000 0.405 302 V N -0.053 119.933 119.914 0.121 0.000 2.343 302 V HA -0.324 3.795 4.120 -0.002 0.000 0.247 302 V C 2.562 178.701 176.094 0.076 0.000 1.051 302 V CA 1.852 64.237 62.300 0.142 0.000 1.036 302 V CB -0.649 31.345 31.823 0.286 0.000 0.654 302 V HN 0.584 nan 8.190 nan 0.000 0.451 303 C N -0.652 118.692 119.300 0.074 0.000 2.429 303 C HA -0.161 4.298 4.460 -0.002 0.000 0.277 303 C C 2.888 177.891 174.990 0.021 0.000 1.262 303 C CA 0.700 59.747 59.018 0.048 0.000 1.733 303 C CB -1.014 26.748 27.740 0.037 0.000 2.010 303 C HN 0.552 nan 8.230 nan 0.000 0.483 304 Q N 0.468 120.277 119.800 0.016 0.000 2.124 304 Q HA -0.047 4.292 4.340 -0.002 0.000 0.202 304 Q C 2.208 178.217 176.000 0.016 0.000 0.977 304 Q CA 1.294 57.103 55.803 0.009 0.000 0.850 304 Q CB -0.591 28.149 28.738 0.004 0.000 0.901 304 Q HN 0.685 nan 8.270 nan 0.000 0.429 305 L N 0.004 121.238 121.223 0.020 0.000 2.083 305 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 305 L C 2.483 179.354 176.870 0.002 0.000 1.083 305 L CA 1.091 55.940 54.840 0.016 0.000 0.752 305 L CB -0.265 41.802 42.059 0.013 0.000 0.899 305 L HN 0.159 nan 8.230 nan 0.000 0.433 306 R N -0.248 120.244 120.500 -0.014 0.000 2.189 306 R HA -0.051 4.288 4.340 -0.002 0.000 0.218 306 R C 2.238 178.518 176.300 -0.033 0.000 1.074 306 R CA 0.721 56.790 56.100 -0.052 0.000 0.991 306 R CB -0.182 30.063 30.300 -0.092 0.000 0.883 306 R HN 0.336 nan 8.270 nan 0.000 0.457 307 L N 0.682 121.901 121.223 -0.007 0.000 2.083 307 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 307 L C 1.406 178.286 176.870 0.017 0.000 1.083 307 L CA 1.173 56.016 54.840 0.006 0.000 0.752 307 L CB -0.275 41.789 42.059 0.010 0.000 0.899 307 L HN 0.133 nan 8.230 nan 0.000 0.433 308 D N -0.661 119.753 120.400 0.024 0.000 2.183 308 D HA 0.001 4.640 4.640 -0.002 0.000 0.205 308 D C 0.865 177.187 176.300 0.037 0.000 0.962 308 D CA 0.725 54.752 54.000 0.044 0.000 0.849 308 D CB 0.272 41.109 40.800 0.062 0.000 0.978 308 D HN 0.117 nan 8.370 nan 0.000 0.488 309 R N 0.153 120.664 120.500 0.018 0.000 2.542 309 R HA 0.416 4.755 4.340 -0.002 0.000 0.284 309 R C -0.421 175.870 176.300 -0.015 0.000 1.167 309 R CA -0.416 55.696 56.100 0.019 0.000 1.000 309 R CB 1.277 31.593 30.300 0.026 0.000 1.229 309 R HN -0.014 nan 8.270 nan 0.000 0.416 310 G N 1.194 109.988 108.800 -0.010 0.000 2.321 310 G HA2 0.322 4.281 3.960 -0.002 0.000 0.237 310 G HA3 0.322 4.281 3.960 -0.002 0.000 0.237 310 G C 1.045 175.755 174.900 -0.315 0.000 1.282 310 G CA 0.653 45.646 45.100 -0.179 0.000 0.886 310 G HN 1.184 nan 8.290 nan 0.000 0.528 311 G N 1.472 109.861 108.800 -0.685 0.000 2.162 311 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.260 311 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.260 311 G C 0.697 175.534 174.900 -0.105 0.000 0.976 311 G CA 0.375 45.138 45.100 -0.563 0.000 0.655 311 G HN 0.690 nan 8.290 nan 0.000 0.533 312 M N 0.387 119.946 119.600 -0.068 0.000 2.286 312 M HA 0.237 4.716 4.480 -0.002 0.000 0.365 312 M C 1.360 177.705 176.300 0.076 0.000 1.443 312 M CA 0.866 56.173 55.300 0.010 0.000 0.951 312 M CB -1.042 31.561 32.600 0.004 0.000 1.961 312 M HN 0.647 nan 8.290 nan 0.000 0.468 313 I N 2.733 123.368 120.570 0.109 0.000 7.932 313 I HA -0.328 3.841 4.170 -0.002 0.000 0.126 313 I C 0.863 177.156 176.117 0.292 0.000 1.847 313 I CA 0.167 61.586 61.300 0.198 0.000 2.038 313 I CB -0.545 37.635 38.000 0.300 0.000 3.738 313 I HN 0.764 nan 8.210 nan 0.000 0.169 314 Q N 2.372 122.294 119.800 0.204 0.000 2.204 314 Q HA 0.026 4.365 4.340 -0.002 0.000 0.198 314 Q C 1.022 177.202 176.000 0.299 0.000 0.946 314 Q CA 1.656 57.614 55.803 0.258 0.000 0.859 314 Q CB 0.432 29.272 28.738 0.170 0.000 0.946 314 Q HN 0.839 nan 8.270 nan 0.000 0.474 315 T N -3.774 110.806 114.554 0.043 0.000 2.912 315 T HA 0.612 4.961 4.350 -0.002 0.000 0.288 315 T C 0.782 175.019 174.700 -0.772 0.000 1.030 315 T CA -0.268 61.740 62.100 -0.153 0.000 1.020 315 T CB 1.858 70.718 68.868 -0.013 0.000 1.056 315 T HN 0.059 nan 8.240 nan 0.000 0.480 316 A N 0.783 123.141 122.820 -0.771 0.000 1.978 316 A HA -0.077 4.242 4.320 -0.002 0.000 0.220 316 A C 2.169 179.605 177.584 -0.247 0.000 1.170 316 A CA 1.889 53.517 52.037 -0.680 0.000 0.636 316 A CB -1.012 17.896 19.000 -0.153 0.000 0.810 316 A HN 1.021 nan 8.150 nan 0.000 0.448 317 E N -0.370 119.747 120.200 -0.137 0.000 2.072 317 E HA -0.243 4.106 4.350 -0.002 0.000 0.191 317 E C 2.124 178.741 176.600 0.028 0.000 0.985 317 E CA 1.267 57.650 56.400 -0.028 0.000 0.801 317 E CB -0.163 29.530 29.700 -0.013 0.000 0.750 317 E HN 0.775 nan 8.360 nan 0.000 0.452 318 Q N -0.743 119.055 119.800 -0.004 0.000 2.124 318 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 318 Q C 1.904 178.006 176.000 0.170 0.000 0.977 318 Q CA 1.554 57.414 55.803 0.095 0.000 0.850 318 Q CB -0.201 28.585 28.738 0.081 0.000 0.901 318 Q HN 0.382 nan 8.270 nan 0.000 0.429 319 Y N 1.334 121.568 120.300 -0.110 0.000 2.242 319 Y HA -0.188 4.361 4.550 -0.002 0.000 0.291 319 Y C 1.981 177.975 175.900 0.157 0.000 1.137 319 Y CA 1.530 59.631 58.100 0.002 0.000 1.181 319 Y CB 0.108 38.456 38.460 -0.186 0.000 0.989 319 Y HN 0.076 nan 8.280 nan 0.000 0.527 320 Q N -1.464 118.387 119.800 0.084 0.000 2.167 320 Q HA -0.168 4.171 4.340 -0.002 0.000 0.202 320 Q C 2.006 178.074 176.000 0.113 0.000 0.970 320 Q CA 1.532 57.344 55.803 0.014 0.000 0.855 320 Q CB -0.343 28.400 28.738 0.008 0.000 0.911 320 Q HN 0.537 nan 8.270 nan 0.000 0.438 321 F N 0.613 120.572 119.950 0.015 0.000 2.186 321 F HA -0.181 4.345 4.527 -0.002 0.000 0.299 321 F C 1.755 177.589 175.800 0.056 0.000 1.090 321 F CA 0.578 58.597 58.000 0.032 0.000 1.307 321 F CB -0.037 38.960 39.000 -0.005 0.000 1.019 321 F HN 0.021 nan 8.300 nan 0.000 0.489 322 L N 0.514 121.816 121.223 0.130 0.000 1.997 322 L HA -0.319 4.020 4.340 -0.002 0.000 0.216 322 L C 2.407 179.171 176.870 -0.177 0.000 1.074 322 L CA 2.264 57.077 54.840 -0.045 0.000 0.763 322 L CB -1.314 40.693 42.059 -0.086 0.000 0.890 322 L HN 0.178 nan 8.230 nan 0.000 0.434 323 H N -2.580 116.357 119.070 -0.222 0.000 2.319 323 H HA -0.220 4.335 4.556 -0.002 0.000 0.299 323 H C 2.222 177.429 175.328 -0.202 0.000 1.092 323 H CA 1.984 57.902 56.048 -0.216 0.000 1.302 323 H CB -0.420 29.213 29.762 -0.214 0.000 1.373 323 H HN 0.561 nan 8.280 nan 0.000 0.497 324 H N -0.083 118.891 119.070 -0.160 0.000 2.319 324 H HA -0.144 4.411 4.556 -0.002 0.000 0.299 324 H C 1.960 177.075 175.328 -0.355 0.000 1.092 324 H CA 2.376 58.259 56.048 -0.274 0.000 1.302 324 H CB -0.276 29.265 29.762 -0.368 0.000 1.373 324 H HN 0.257 nan 8.280 nan 0.000 0.497 325 T N 0.725 114.995 114.554 -0.473 0.000 2.746 325 T HA -0.104 4.245 4.350 -0.002 0.000 0.267 325 T C 2.183 176.718 174.700 -0.276 0.000 1.039 325 T CA 1.487 63.327 62.100 -0.433 0.000 1.142 325 T CB -0.235 68.412 68.868 -0.368 0.000 0.866 325 T HN 0.249 nan 8.240 nan 0.000 0.444 326 L N 0.591 121.672 121.223 -0.236 0.000 2.179 326 L HA 0.072 4.411 4.340 -0.002 0.000 0.208 326 L C 3.043 179.841 176.870 -0.120 0.000 1.096 326 L CA 0.742 55.491 54.840 -0.152 0.000 0.779 326 L CB -0.661 41.282 42.059 -0.194 0.000 0.922 326 L HN 0.222 nan 8.230 nan 0.000 0.443 327 A N 0.448 123.152 122.820 -0.193 0.000 1.908 327 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 327 A C 2.264 179.724 177.584 -0.206 0.000 1.181 327 A CA 1.550 53.468 52.037 -0.198 0.000 0.627 327 A CB -0.678 18.184 19.000 -0.229 0.000 0.818 327 A HN 0.355 nan 8.150 nan 0.000 0.445 328 L N -2.357 118.704 121.223 -0.270 0.000 2.056 328 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 328 L C 2.610 179.417 176.870 -0.106 0.000 1.078 328 L CA 1.804 56.516 54.840 -0.213 0.000 0.749 328 L CB -0.617 41.285 42.059 -0.263 0.000 0.901 328 L HN 0.625 nan 8.230 nan 0.000 0.433 329 Y N 0.829 121.021 120.300 -0.180 0.000 2.242 329 Y HA -0.229 4.320 4.550 -0.002 0.000 0.291 329 Y C 2.489 178.321 175.900 -0.113 0.000 1.137 329 Y CA 1.087 59.106 58.100 -0.134 0.000 1.181 329 Y CB -0.228 38.150 38.460 -0.136 0.000 0.989 329 Y HN 0.111 nan 8.280 nan 0.000 0.527 330 A N 0.252 123.014 122.820 -0.098 0.000 1.917 330 A HA -0.201 4.118 4.320 -0.002 0.000 0.219 330 A C 2.480 179.948 177.584 -0.193 0.000 1.182 330 A CA 1.902 53.853 52.037 -0.144 0.000 0.633 330 A CB -1.744 17.208 19.000 -0.080 0.000 0.819 330 A HN 0.593 nan 8.150 nan 0.000 0.448 331 G N -1.219 107.478 108.800 -0.172 0.000 2.448 331 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.219 331 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.219 331 G C 1.471 176.269 174.900 -0.171 0.000 1.127 331 G CA 0.907 45.919 45.100 -0.147 0.000 0.766 331 G HN 0.662 nan 8.290 nan 0.000 0.552 332 Q N -0.584 119.067 119.800 -0.248 0.000 2.488 332 Q HA 0.230 4.569 4.340 -0.002 0.000 0.211 332 Q C 0.456 176.285 176.000 -0.285 0.000 0.967 332 Q CA -0.055 55.591 55.803 -0.261 0.000 0.926 332 Q CB 0.065 28.609 28.738 -0.323 0.000 0.992 332 Q HN 0.364 nan 8.270 nan 0.000 0.506 333 L N 1.884 122.928 121.223 -0.299 0.000 2.292 333 L HA 0.302 4.641 4.340 -0.002 0.000 0.284 333 L C -1.689 175.098 176.870 -0.138 0.000 1.065 333 L CA -2.057 52.635 54.840 -0.246 0.000 0.806 333 L CB 0.471 42.380 42.059 -0.251 0.000 1.175 333 L HN 0.017 nan 8.230 nan 0.000 0.431 334 P HA 0.000 nan 4.420 nan 0.000 0.216 334 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 334 P CB 0.000 31.667 31.700 -0.055 0.000 0.726