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 2rj8_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVGAYKXX QDVSMRRMEM ISXXCERRFL SEVDYLVCVD DATA SEQUENCE VDMEFRDHVG VEILTPLFGT LHPSFYGSSR EAFTYERRPQ SQAYIPKDEG DATA SEQUENCE DFYYMGAFFG GSVQEVQRLT RACHQAMMVD QANGIEAVWH DESHLNKYLL DATA SEQUENCE RHKPTKVLSP EYLWDQQLLG WPAVLRKLRF TAVPKNHQAV 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 62 F HA 0.000 nan 4.527 nan 0.000 0.279 62 F C 0.000 175.796 175.800 -0.006 0.000 0.967 62 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 62 F CB 0.000 39.001 39.000 0.001 0.000 1.145 63 M N 6.696 125.718 119.600 -0.963 0.000 2.106 63 M HA 0.431 4.887 4.480 -0.039 0.000 0.288 63 M C -1.043 174.734 176.300 -0.870 0.000 0.941 63 M CA -0.890 54.020 55.300 -0.650 0.000 0.934 63 M CB 1.285 33.665 32.600 -0.367 0.000 1.551 63 M HN 0.618 nan 8.290 nan 0.000 0.437 64 V N 2.438 122.029 119.914 -0.539 0.000 3.376 64 V HA 0.438 4.535 4.120 -0.039 0.000 0.303 64 V C 0.631 176.616 176.094 -0.182 0.000 1.100 64 V CA -0.417 61.707 62.300 -0.293 0.000 1.126 64 V CB 0.308 32.099 31.823 -0.053 0.000 1.085 64 V HN 0.852 nan 8.190 nan 0.000 0.480 65 S N 2.374 118.024 115.700 -0.083 0.000 2.560 65 S HA 0.379 4.825 4.470 -0.039 0.000 0.284 65 S C 0.036 174.617 174.600 -0.032 0.000 1.327 65 S CA -0.397 57.775 58.200 -0.047 0.000 1.055 65 S CB 0.073 63.269 63.200 -0.005 0.000 0.868 65 S HN 0.606 nan 8.310 nan 0.000 0.506 66 L N 4.520 125.730 121.223 -0.023 0.000 2.467 66 L HA 0.225 4.541 4.340 -0.039 0.000 0.270 66 L C -1.385 175.495 176.870 0.018 0.000 1.205 66 L CA -1.393 53.448 54.840 0.001 0.000 0.828 66 L CB -0.262 41.808 42.059 0.018 0.000 1.101 66 L HN 0.463 nan 8.230 nan 0.000 0.479 67 P HA 0.075 nan 4.420 nan 0.000 0.274 67 P C -0.795 176.529 177.300 0.039 0.000 1.246 67 P CA -0.779 62.339 63.100 0.029 0.000 0.795 67 P CB 0.494 32.212 31.700 0.029 0.000 1.006 68 R N 1.549 122.066 120.500 0.028 0.000 2.523 68 R HA 0.107 4.424 4.340 -0.039 0.000 0.281 68 R C -0.543 175.780 176.300 0.038 0.000 0.969 68 R CA 0.739 56.851 56.100 0.021 0.000 1.093 68 R CB -0.262 30.041 30.300 0.004 0.000 0.917 68 R HN 0.455 nan 8.270 nan 0.000 0.408 69 M N 4.348 123.974 119.600 0.043 0.000 2.386 69 M HA 0.292 4.749 4.480 -0.039 0.000 0.293 69 M C -1.336 174.930 176.300 -0.056 0.000 1.120 69 M CA -1.068 54.287 55.300 0.092 0.000 0.909 69 M CB 2.678 35.455 32.600 0.296 0.000 1.661 69 M HN 0.277 nan 8.290 nan 0.000 0.452 70 V N 3.864 123.761 119.914 -0.028 0.000 2.370 70 V HA 0.628 4.724 4.120 -0.039 0.000 0.283 70 V C -1.240 174.830 176.094 -0.039 0.000 1.023 70 V CA -0.431 61.783 62.300 -0.144 0.000 0.857 70 V CB 0.795 32.575 31.823 -0.071 0.000 0.985 70 V HN 0.811 nan 8.190 nan 0.000 0.443 71 Y N 3.557 123.856 120.300 -0.001 0.000 2.656 71 Y HA 0.815 5.341 4.550 -0.039 0.000 0.334 71 Y C -2.981 172.916 175.900 -0.005 0.000 1.179 71 Y CA -3.362 54.737 58.100 -0.003 0.000 1.050 71 Y CB 0.117 38.578 38.460 0.000 0.000 1.308 71 Y HN 0.427 nan 8.280 nan 0.000 0.456 72 P HA 0.088 nan 4.420 nan 0.000 0.264 72 P C -0.831 176.578 177.300 0.182 0.000 1.193 72 P CA -0.245 62.929 63.100 0.123 0.000 0.763 72 P CB 0.667 32.419 31.700 0.087 0.000 0.810 73 Q N 4.422 124.270 119.800 0.081 0.000 2.300 73 Q HA 0.077 4.393 4.340 -0.039 0.000 0.280 73 Q C -1.818 174.236 176.000 0.090 0.000 1.033 73 Q CA -1.440 54.414 55.803 0.085 0.000 0.903 73 Q CB 0.166 28.919 28.738 0.025 0.000 1.195 73 Q HN 0.329 nan 8.270 nan 0.000 0.386 74 P HA 0.081 nan 4.420 nan 0.000 0.268 74 P C -1.205 176.120 177.300 0.042 0.000 1.205 74 P CA 0.087 63.226 63.100 0.065 0.000 0.771 74 P CB 0.585 32.326 31.700 0.067 0.000 0.858 75 K N 2.633 123.049 120.400 0.026 0.000 2.316 75 K HA 0.177 4.473 4.320 -0.039 0.000 0.267 75 K C 1.227 177.835 176.600 0.013 0.000 1.025 75 K CA -0.780 55.517 56.287 0.017 0.000 0.896 75 K CB 1.319 33.825 32.500 0.010 0.000 1.124 75 K HN 0.091 nan 8.250 nan 0.000 0.451 76 V N 2.806 122.728 119.914 0.015 0.000 2.392 76 V HA -0.216 3.880 4.120 -0.039 0.000 0.249 76 V C 1.637 177.736 176.094 0.008 0.000 1.059 76 V CA 1.651 63.959 62.300 0.013 0.000 1.051 76 V CB -0.334 31.497 31.823 0.014 0.000 0.658 76 V HN 0.574 nan 8.190 nan 0.000 0.455 77 L N -0.459 120.767 121.223 0.005 0.000 2.653 77 L HA 0.192 4.509 4.340 -0.039 0.000 0.231 77 L C 0.126 176.995 176.870 -0.002 0.000 1.153 77 L CA 0.185 55.026 54.840 0.002 0.000 0.933 77 L CB -0.086 41.974 42.059 0.002 0.000 1.175 77 L HN 0.223 nan 8.230 nan 0.000 0.473 78 T N 0.357 114.910 114.554 -0.002 0.000 2.930 78 T HA 0.368 4.694 4.350 -0.039 0.000 0.313 78 T C -2.422 172.273 174.700 -0.008 0.000 1.019 78 T CA -1.207 60.889 62.100 -0.007 0.000 1.004 78 T CB 1.762 70.626 68.868 -0.008 0.000 0.987 78 T HN -0.184 nan 8.240 nan 0.000 0.456 79 P HA 0.207 nan 4.420 nan 0.000 0.269 79 P C 0.589 177.874 177.300 -0.026 0.000 1.209 79 P CA -0.478 62.612 63.100 -0.017 0.000 0.776 79 P CB 0.513 32.198 31.700 -0.025 0.000 0.876 80 C N 1.643 120.928 119.300 -0.025 0.000 2.432 80 C HA -0.023 4.413 4.460 -0.039 0.000 0.277 80 C C 1.040 175.994 174.990 -0.060 0.000 1.249 80 C CA 0.769 59.765 59.018 -0.037 0.000 1.725 80 C CB -0.875 26.849 27.740 -0.025 0.000 2.028 80 C HN 0.477 nan 8.230 nan 0.000 0.477 81 R N 0.331 120.786 120.500 -0.075 0.000 2.532 81 R HA 0.273 4.589 4.340 -0.039 0.000 0.297 81 R C -0.175 176.052 176.300 -0.122 0.000 0.984 81 R CA -0.195 55.828 56.100 -0.128 0.000 0.884 81 R CB 1.118 31.293 30.300 -0.209 0.000 1.182 81 R HN 0.404 nan 8.270 nan 0.000 0.442 82 K N 0.476 120.807 120.400 -0.115 0.000 2.360 82 K HA 0.001 4.298 4.320 -0.039 0.000 0.196 82 K C 0.565 177.100 176.600 -0.108 0.000 1.049 82 K CA 0.348 56.580 56.287 -0.091 0.000 1.049 82 K CB 0.611 33.074 32.500 -0.062 0.000 0.881 82 K HN 0.488 nan 8.250 nan 0.000 0.542 83 D N 0.725 121.030 120.400 -0.159 0.000 2.348 83 D HA -0.051 4.565 4.640 -0.039 0.000 0.211 83 D C 0.729 176.897 176.300 -0.221 0.000 0.998 83 D CA 0.263 54.165 54.000 -0.163 0.000 0.873 83 D CB 0.043 40.741 40.800 -0.169 0.000 0.925 83 D HN 0.029 nan 8.370 nan 0.000 0.524 84 V N -2.737 116.984 119.914 -0.321 0.000 3.114 84 V HA 0.508 4.605 4.120 -0.039 0.000 0.308 84 V C -0.759 175.219 176.094 -0.194 0.000 1.168 84 V CA -1.574 60.496 62.300 -0.382 0.000 1.015 84 V CB 2.025 33.173 31.823 -1.125 0.000 1.050 84 V HN -0.030 nan 8.190 nan 0.000 0.433 85 L N 3.180 124.404 121.223 0.002 0.000 2.361 85 L HA 0.523 4.839 4.340 -0.039 0.000 0.278 85 L C 0.889 177.881 176.870 0.204 0.000 1.113 85 L CA 0.821 55.727 54.840 0.111 0.000 0.849 85 L CB 1.449 43.629 42.059 0.202 0.000 1.155 85 L HN 0.891 nan 8.230 nan 0.000 0.452 86 V N 3.235 123.229 119.914 0.134 0.000 3.528 86 V HA 0.423 4.519 4.120 -0.039 0.000 0.294 86 V C 0.149 176.316 176.094 0.123 0.000 1.404 86 V CA -0.021 62.401 62.300 0.204 0.000 1.065 86 V CB 0.349 32.255 31.823 0.139 0.000 0.904 86 V HN 0.401 nan 8.190 nan 0.000 0.435 87 V N 1.433 121.385 119.914 0.063 0.000 2.711 87 V HA 0.473 4.569 4.120 -0.039 0.000 0.304 87 V C 0.350 176.394 176.094 -0.082 0.000 1.097 87 V CA 0.142 62.432 62.300 -0.018 0.000 0.906 87 V CB 2.131 33.945 31.823 -0.014 0.000 1.015 87 V HN 0.572 nan 8.190 nan 0.000 0.427 88 T N 2.604 117.008 114.554 -0.251 0.000 2.802 88 T HA 0.234 4.560 4.350 -0.039 0.000 0.305 88 T C -1.738 172.705 174.700 -0.428 0.000 1.053 88 T CA -1.107 60.697 62.100 -0.494 0.000 1.058 88 T CB 1.064 69.108 68.868 -1.374 0.000 0.988 88 T HN 0.460 nan 8.240 nan 0.000 0.539 89 P HA 0.072 nan 4.420 nan 0.000 0.228 89 P C 0.331 177.698 177.300 0.112 0.000 1.151 89 P CA 0.610 63.695 63.100 -0.025 0.000 0.770 89 P CB -0.246 31.521 31.700 0.112 0.000 0.786 90 W N -1.817 119.545 121.300 0.103 0.000 3.194 90 W HA 0.515 5.149 4.660 -0.044 0.000 0.408 90 W C -0.276 176.295 176.519 0.087 0.000 1.072 90 W CA -0.594 56.801 57.345 0.083 0.000 1.953 90 W CB -0.908 28.600 29.460 0.079 0.000 1.091 90 W HN -0.333 nan 8.180 nan 0.000 0.699 91 L N 0.605 121.770 121.223 -0.098 0.000 3.717 91 L HA -0.248 4.068 4.340 -0.039 0.000 0.411 91 L C 0.534 177.379 176.870 -0.043 0.000 1.233 91 L CA 0.557 55.369 54.840 -0.046 0.000 0.917 91 L CB -2.116 39.971 42.059 0.045 0.000 1.902 91 L HN 0.408 nan 8.230 nan 0.000 0.894 92 A N -0.442 122.263 122.820 -0.192 0.000 2.290 92 A HA 0.757 5.054 4.320 -0.039 0.000 0.310 92 A C -2.174 175.359 177.584 -0.085 0.000 1.202 92 A CA -1.430 50.573 52.037 -0.056 0.000 0.837 92 A CB 0.600 19.634 19.000 0.057 0.000 1.139 92 A HN 0.011 nan 8.150 nan 0.000 0.509 93 P HA 0.149 nan 4.420 nan 0.000 0.266 93 P C -0.766 176.506 177.300 -0.045 0.000 1.195 93 P CA 0.459 63.549 63.100 -0.016 0.000 0.768 93 P CB 0.361 32.056 31.700 -0.008 0.000 0.838 94 I N 2.796 123.360 120.570 -0.010 0.000 2.312 94 I HA 0.165 4.311 4.170 -0.039 0.000 0.290 94 I C -0.141 175.942 176.117 -0.055 0.000 1.008 94 I CA -0.942 60.314 61.300 -0.073 0.000 1.226 94 I CB 1.322 39.325 38.000 0.005 0.000 1.371 94 I HN -0.029 nan 8.210 nan 0.000 0.468 95 V N 6.412 126.175 119.914 -0.251 0.000 2.389 95 V HA 0.168 4.264 4.120 -0.039 0.000 0.264 95 V C -0.643 175.395 176.094 -0.092 0.000 1.049 95 V CA -0.200 62.019 62.300 -0.135 0.000 0.932 95 V CB -0.354 31.262 31.823 -0.346 0.000 1.011 95 V HN 0.579 nan 8.190 nan 0.000 0.475 96 W N 1.923 123.344 121.300 0.202 0.000 2.864 96 W HA 0.575 5.202 4.660 -0.054 0.000 0.343 96 W C 0.134 176.771 176.519 0.197 0.000 1.109 96 W CA -1.006 56.443 57.345 0.174 0.000 1.192 96 W CB 1.130 30.622 29.460 0.054 0.000 1.426 96 W HN 0.428 nan 8.180 nan 0.000 0.529 97 E N 0.716 121.133 120.200 0.361 0.000 2.465 97 E HA 0.343 4.670 4.350 -0.039 0.000 0.260 97 E C 1.068 177.643 176.600 -0.043 0.000 0.980 97 E CA 2.076 58.511 56.400 0.058 0.000 0.927 97 E CB 0.345 30.064 29.700 0.033 0.000 0.934 97 E HN 0.689 nan 8.360 nan 0.000 0.459 98 G N 2.798 111.435 108.800 -0.271 0.000 2.213 98 G HA2 -0.323 3.614 3.960 -0.039 0.000 0.226 98 G HA3 -0.323 3.614 3.960 -0.039 0.000 0.226 98 G C 0.969 175.784 174.900 -0.141 0.000 0.992 98 G CA 0.772 45.754 45.100 -0.196 0.000 0.632 98 G HN 0.833 nan 8.290 nan 0.000 0.511 99 T N -1.264 113.254 114.554 -0.061 0.000 3.065 99 T HA 0.542 4.869 4.350 -0.039 0.000 0.252 99 T C 0.663 175.439 174.700 0.127 0.000 1.099 99 T CA 0.966 63.119 62.100 0.089 0.000 1.063 99 T CB -0.176 68.838 68.868 0.244 0.000 0.948 99 T HN 1.374 nan 8.240 nan 0.000 0.506 100 F N -0.004 119.946 119.950 0.000 0.000 2.565 100 F HA 0.657 5.159 4.527 -0.042 0.000 0.313 100 F C -0.829 174.934 175.800 -0.061 0.000 1.091 100 F CA -1.989 55.993 58.000 -0.031 0.000 0.915 100 F CB 1.098 40.083 39.000 -0.026 0.000 1.208 100 F HN -0.110 nan 8.300 nan 0.000 0.453 101 N N 3.200 121.935 118.700 0.058 0.000 2.462 101 N HA 0.255 4.972 4.740 -0.039 0.000 0.242 101 N C 0.635 176.194 175.510 0.081 0.000 1.010 101 N CA -0.518 52.506 53.050 -0.044 0.000 0.939 101 N CB 0.887 39.261 38.487 -0.189 0.000 1.127 101 N HN 0.839 nan 8.380 nan 0.000 0.509 102 I N 3.400 124.046 120.570 0.127 0.000 2.493 102 I HA -0.170 3.976 4.170 -0.039 0.000 0.254 102 I C 1.173 177.344 176.117 0.089 0.000 1.160 102 I CA 1.311 62.718 61.300 0.178 0.000 1.445 102 I CB -0.123 37.943 38.000 0.110 0.000 1.086 102 I HN 0.663 nan 8.210 nan 0.000 0.433 103 D N 0.416 120.834 120.400 0.031 0.000 2.117 103 D HA -0.155 4.461 4.640 -0.039 0.000 0.198 103 D C 2.315 178.628 176.300 0.021 0.000 0.982 103 D CA 1.663 55.680 54.000 0.028 0.000 0.828 103 D CB -0.150 40.659 40.800 0.016 0.000 0.967 103 D HN 0.391 nan 8.370 nan 0.000 0.464 104 I N 0.786 121.331 120.570 -0.041 0.000 2.142 104 I HA -0.237 3.910 4.170 -0.039 0.000 0.240 104 I C 2.535 178.675 176.117 0.038 0.000 1.078 104 I CA 0.765 62.038 61.300 -0.045 0.000 1.343 104 I CB -0.305 37.600 38.000 -0.158 0.000 1.046 104 I HN -0.055 nan 8.210 nan 0.000 0.405 105 L N 0.479 121.751 121.223 0.081 0.000 2.042 105 L HA -0.232 4.084 4.340 -0.039 0.000 0.210 105 L C 2.413 179.445 176.870 0.269 0.000 1.076 105 L CA 1.263 56.212 54.840 0.182 0.000 0.749 105 L CB -0.894 41.248 42.059 0.138 0.000 0.893 105 L HN 0.316 nan 8.230 nan 0.000 0.432 106 N N -0.076 118.746 118.700 0.204 0.000 2.061 106 N HA -0.207 4.509 4.740 -0.039 0.000 0.193 106 N C 1.789 177.443 175.510 0.239 0.000 1.030 106 N CA 1.295 54.507 53.050 0.270 0.000 0.856 106 N CB -0.226 38.376 38.487 0.191 0.000 1.023 106 N HN 0.331 nan 8.380 nan 0.000 0.424 107 E N 1.211 121.491 120.200 0.133 0.000 2.038 107 E HA -0.191 4.135 4.350 -0.039 0.000 0.195 107 E C 1.991 178.631 176.600 0.067 0.000 1.000 107 E CA 1.038 57.488 56.400 0.083 0.000 0.803 107 E CB -0.297 29.433 29.700 0.050 0.000 0.750 107 E HN 0.543 nan 8.360 nan 0.000 0.448 108 Q N -0.604 119.218 119.800 0.037 0.000 2.061 108 Q HA -0.156 4.160 4.340 -0.039 0.000 0.204 108 Q C 2.165 178.073 176.000 -0.153 0.000 0.984 108 Q CA 1.524 57.263 55.803 -0.108 0.000 0.846 108 Q CB -0.245 28.362 28.738 -0.218 0.000 0.902 108 Q HN 0.249 nan 8.270 nan 0.000 0.421 109 F N -0.049 119.918 119.950 0.028 0.000 2.293 109 F HA -0.048 4.455 4.527 -0.039 0.000 0.297 109 F C 2.417 178.291 175.800 0.122 0.000 1.089 109 F CA 0.531 58.550 58.000 0.031 0.000 1.377 109 F CB 0.088 39.017 39.000 -0.119 0.000 1.051 109 F HN -0.087 nan 8.300 nan 0.000 0.511 110 R N 0.509 121.212 120.500 0.338 0.000 2.092 110 R HA -0.054 4.263 4.340 -0.039 0.000 0.231 110 R C 2.201 178.564 176.300 0.104 0.000 1.119 110 R CA 0.942 57.164 56.100 0.203 0.000 0.970 110 R CB -1.124 29.227 30.300 0.085 0.000 0.864 110 R HN 0.340 nan 8.270 nan 0.000 0.440 111 L N 0.861 122.121 121.223 0.063 0.000 2.191 111 L HA -0.149 4.167 4.340 -0.039 0.000 0.212 111 L C 1.964 178.842 176.870 0.014 0.000 1.103 111 L CA 1.069 55.919 54.840 0.017 0.000 0.769 111 L CB -0.242 41.803 42.059 -0.023 0.000 0.908 111 L HN 0.090 nan 8.230 nan 0.000 0.438 112 Q N -0.230 119.584 119.800 0.024 0.000 2.403 112 Q HA -0.032 4.285 4.340 -0.039 0.000 0.203 112 Q C 0.121 176.173 176.000 0.087 0.000 0.932 112 Q CA -0.004 55.820 55.803 0.036 0.000 0.945 112 Q CB -0.170 28.574 28.738 0.010 0.000 1.045 112 Q HN 0.499 nan 8.270 nan 0.000 0.511 113 N N 1.448 120.209 118.700 0.103 0.000 2.705 113 N HA -0.140 4.576 4.740 -0.039 0.000 0.255 113 N C -1.036 174.561 175.510 0.146 0.000 1.008 113 N CA 0.021 53.138 53.050 0.111 0.000 0.742 113 N CB -0.305 38.227 38.487 0.076 0.000 0.906 113 N HN 0.071 nan 8.380 nan 0.000 0.541 114 T N 1.541 116.222 114.554 0.213 0.000 2.888 114 T HA 0.107 4.434 4.350 -0.039 0.000 0.301 114 T C 0.317 175.130 174.700 0.188 0.000 1.001 114 T CA 0.319 62.567 62.100 0.246 0.000 1.147 114 T CB 1.077 70.156 68.868 0.352 0.000 0.931 114 T HN 0.130 nan 8.240 nan 0.000 0.541 115 T N 4.370 119.028 114.554 0.174 0.000 2.771 115 T HA 0.527 4.854 4.350 -0.039 0.000 0.281 115 T C -0.056 174.742 174.700 0.164 0.000 0.982 115 T CA -0.547 61.638 62.100 0.141 0.000 0.978 115 T CB 0.471 69.421 68.868 0.138 0.000 0.930 115 T HN 0.299 nan 8.240 nan 0.000 0.447 116 I N 2.724 123.356 120.570 0.104 0.000 2.339 116 I HA 0.489 4.635 4.170 -0.039 0.000 0.290 116 I C 0.930 177.140 176.117 0.154 0.000 0.994 116 I CA -0.314 61.057 61.300 0.119 0.000 1.191 116 I CB 1.372 39.353 38.000 -0.031 0.000 1.343 116 I HN 0.698 nan 8.210 nan 0.000 0.458 117 G N 5.944 114.863 108.800 0.199 0.000 2.372 117 G HA2 0.562 4.499 3.960 -0.039 0.000 0.283 117 G HA3 0.562 4.499 3.960 -0.039 0.000 0.283 117 G C -1.193 173.831 174.900 0.206 0.000 1.177 117 G CA -0.337 44.913 45.100 0.250 0.000 0.842 117 G HN 0.464 nan 8.290 nan 0.000 0.503 118 L N 2.728 124.069 121.223 0.197 0.000 2.343 118 L HA 0.591 4.907 4.340 -0.039 0.000 0.278 118 L C 0.585 177.607 176.870 0.253 0.000 0.996 118 L CA -0.529 54.400 54.840 0.148 0.000 0.831 118 L CB 1.804 43.857 42.059 -0.010 0.000 1.232 118 L HN 0.610 nan 8.230 nan 0.000 0.413 119 T N 2.158 116.820 114.554 0.179 0.000 2.837 119 T HA 0.724 5.050 4.350 -0.039 0.000 0.285 119 T C -0.559 174.237 174.700 0.159 0.000 0.984 119 T CA -0.680 61.569 62.100 0.247 0.000 1.049 119 T CB 1.531 70.525 68.868 0.211 0.000 0.947 119 T HN 0.534 nan 8.240 nan 0.000 0.472 120 V N 3.686 123.681 119.914 0.135 0.000 2.851 120 V HA 0.629 4.726 4.120 -0.039 0.000 0.307 120 V C -1.871 174.211 176.094 -0.020 0.000 1.129 120 V CA -1.123 61.183 62.300 0.010 0.000 0.932 120 V CB 1.816 33.468 31.823 -0.284 0.000 1.024 120 V HN 0.923 nan 8.190 nan 0.000 0.426 121 F N 4.745 124.691 119.950 -0.005 0.000 2.427 121 F HA 0.811 5.314 4.527 -0.039 0.000 0.346 121 F C 0.571 176.381 175.800 0.016 0.000 1.120 121 F CA -0.299 57.725 58.000 0.040 0.000 1.033 121 F CB 2.095 41.068 39.000 -0.046 0.000 1.126 121 F HN 0.616 nan 8.300 nan 0.000 0.462 122 A N 5.608 128.538 122.820 0.182 0.000 2.763 122 A HA 0.676 4.973 4.320 -0.039 0.000 0.325 122 A C -1.106 176.588 177.584 0.183 0.000 1.209 122 A CA -0.432 51.715 52.037 0.182 0.000 0.764 122 A CB -0.116 18.960 19.000 0.127 0.000 1.120 122 A HN 0.500 nan 8.150 nan 0.000 0.463 123 I N 2.025 122.703 120.570 0.180 0.000 2.441 123 I HA 0.391 4.537 4.170 -0.039 0.000 0.295 123 I C 0.773 176.985 176.117 0.157 0.000 0.994 123 I CA -0.213 61.173 61.300 0.144 0.000 1.144 123 I CB 1.049 39.117 38.000 0.114 0.000 1.314 123 I HN 0.894 nan 8.210 nan 0.000 0.445 124 K N 3.668 124.147 120.400 0.132 0.000 1.791 124 K HA -0.301 3.996 4.320 -0.039 0.000 0.140 124 K C 1.121 177.822 176.600 0.169 0.000 1.312 124 K CA 1.604 57.969 56.287 0.131 0.000 0.382 124 K CB -0.786 31.788 32.500 0.124 0.000 0.635 124 K HN 0.514 nan 8.250 nan 0.000 0.838 125 K N 0.325 120.854 120.400 0.215 0.000 2.362 125 K HA -0.093 4.204 4.320 -0.039 0.000 0.200 125 K C 1.927 178.612 176.600 0.142 0.000 1.046 125 K CA 1.532 57.903 56.287 0.141 0.000 0.952 125 K CB -0.136 32.421 32.500 0.095 0.000 0.753 125 K HN 0.313 nan 8.250 nan 0.000 0.466 126 Y N 0.487 120.855 120.300 0.115 0.000 2.616 126 Y HA -0.146 4.380 4.550 -0.041 0.000 0.296 126 Y C 2.077 178.085 175.900 0.180 0.000 1.154 126 Y CA 0.028 58.287 58.100 0.266 0.000 1.325 126 Y CB -0.143 38.491 38.460 0.291 0.000 1.007 126 Y HN -0.075 nan 8.280 nan 0.000 0.542 127 V N -2.447 117.580 119.914 0.187 0.000 2.568 127 V HA -0.269 3.827 4.120 -0.039 0.000 0.253 127 V C 2.238 178.338 176.094 0.010 0.000 1.072 127 V CA 1.535 63.891 62.300 0.094 0.000 1.084 127 V CB -1.251 30.606 31.823 0.057 0.000 0.676 127 V HN 0.320 nan 8.190 nan 0.000 0.469 128 A N 0.002 122.749 122.820 -0.122 0.000 2.019 128 A HA -0.028 4.268 4.320 -0.039 0.000 0.219 128 A C 1.899 179.316 177.584 -0.279 0.000 1.164 128 A CA 1.888 53.761 52.037 -0.274 0.000 0.644 128 A CB -0.896 17.812 19.000 -0.487 0.000 0.805 128 A HN 0.627 nan 8.150 nan 0.000 0.449 129 F N -0.727 119.204 119.950 -0.031 0.000 2.710 129 F HA 0.136 4.641 4.527 -0.037 0.000 0.298 129 F C 1.792 177.626 175.800 0.057 0.000 1.137 129 F CA 0.150 58.144 58.000 -0.009 0.000 1.444 129 F CB -0.112 38.866 39.000 -0.036 0.000 1.111 129 F HN 0.099 nan 8.300 nan 0.000 0.580 130 L N 0.221 121.556 121.223 0.186 0.000 2.093 130 L HA -0.219 4.097 4.340 -0.039 0.000 0.208 130 L C 2.552 179.526 176.870 0.175 0.000 1.085 130 L CA 1.416 56.355 54.840 0.165 0.000 0.755 130 L CB -0.484 41.623 42.059 0.080 0.000 0.904 130 L HN 0.075 nan 8.230 nan 0.000 0.435 131 K N 0.342 120.806 120.400 0.107 0.000 2.002 131 K HA -0.243 4.054 4.320 -0.039 0.000 0.209 131 K C 2.160 178.823 176.600 0.105 0.000 1.048 131 K CA 1.560 57.891 56.287 0.074 0.000 0.930 131 K CB -0.184 32.337 32.500 0.034 0.000 0.714 131 K HN 0.060 nan 8.250 nan 0.000 0.438 132 L N 0.775 122.080 121.223 0.136 0.000 2.046 132 L HA -0.089 4.227 4.340 -0.039 0.000 0.208 132 L C 2.048 179.041 176.870 0.205 0.000 1.077 132 L CA 1.549 56.479 54.840 0.150 0.000 0.747 132 L CB -0.683 41.467 42.059 0.152 0.000 0.896 132 L HN 0.297 nan 8.230 nan 0.000 0.432 133 F N -0.367 119.658 119.950 0.125 0.000 2.069 133 F HA -0.256 4.247 4.527 -0.041 0.000 0.298 133 F C 2.058 177.951 175.800 0.154 0.000 1.113 133 F CA 2.069 60.169 58.000 0.166 0.000 1.214 133 F CB -0.294 38.788 39.000 0.137 0.000 0.978 133 F HN 0.039 nan 8.300 nan 0.000 0.474 134 L N 0.011 121.344 121.223 0.184 0.000 2.056 134 L HA -0.169 4.147 4.340 -0.039 0.000 0.207 134 L C 2.405 179.213 176.870 -0.103 0.000 1.078 134 L CA 1.550 56.335 54.840 -0.092 0.000 0.749 134 L CB -0.785 41.191 42.059 -0.139 0.000 0.901 134 L HN 0.190 nan 8.230 nan 0.000 0.433 135 E N -0.291 119.900 120.200 -0.016 0.000 2.072 135 E HA -0.198 4.129 4.350 -0.039 0.000 0.191 135 E C 2.196 178.796 176.600 0.001 0.000 0.985 135 E CA 1.855 58.250 56.400 -0.008 0.000 0.801 135 E CB -0.113 29.598 29.700 0.018 0.000 0.750 135 E HN 0.603 nan 8.360 nan 0.000 0.452 136 T N -0.832 113.757 114.554 0.058 0.000 2.904 136 T HA 0.023 4.350 4.350 -0.039 0.000 0.267 136 T C 2.118 176.860 174.700 0.069 0.000 1.059 136 T CA 0.873 63.064 62.100 0.152 0.000 1.137 136 T CB -0.133 68.913 68.868 0.297 0.000 0.879 136 T HN 0.130 nan 8.240 nan 0.000 0.467 137 A N 1.946 124.700 122.820 -0.110 0.000 1.940 137 A HA -0.109 4.187 4.320 -0.039 0.000 0.219 137 A C 2.440 179.901 177.584 -0.204 0.000 1.176 137 A CA 1.491 53.216 52.037 -0.520 0.000 0.631 137 A CB -0.609 18.089 19.000 -0.503 0.000 0.814 137 A HN 0.443 nan 8.150 nan 0.000 0.446 138 E N 0.142 120.298 120.200 -0.072 0.000 2.153 138 E HA -0.161 4.166 4.350 -0.039 0.000 0.194 138 E C 1.821 178.352 176.600 -0.115 0.000 0.988 138 E CA 1.269 57.649 56.400 -0.032 0.000 0.811 138 E CB -0.213 29.477 29.700 -0.016 0.000 0.746 138 E HN 0.680 nan 8.360 nan 0.000 0.466 139 K N -0.775 119.506 120.400 -0.197 0.000 2.305 139 K HA -0.018 4.279 4.320 -0.039 0.000 0.199 139 K C 1.371 177.659 176.600 -0.519 0.000 1.047 139 K CA 0.676 56.730 56.287 -0.389 0.000 0.976 139 K CB 0.289 32.463 32.500 -0.543 0.000 0.765 139 K HN 0.168 nan 8.250 nan 0.000 0.474 140 H N -2.446 116.556 119.070 -0.114 0.000 3.794 140 H HA 0.097 4.630 4.556 -0.038 0.000 0.258 140 H C -0.758 174.404 175.328 -0.276 0.000 1.120 140 H CA -0.293 55.679 56.048 -0.127 0.000 1.166 140 H CB 0.475 30.233 29.762 -0.006 0.000 1.517 140 H HN -0.029 nan 8.280 nan 0.000 0.615 141 F N 3.483 123.132 119.950 -0.502 0.000 2.361 141 F HA 0.314 4.817 4.527 -0.041 0.000 0.364 141 F C 0.608 176.181 175.800 -0.378 0.000 1.120 141 F CA -0.657 56.972 58.000 -0.617 0.000 1.102 141 F CB 0.446 38.849 39.000 -0.995 0.000 1.183 141 F HN -0.057 nan 8.300 nan 0.000 0.476 142 M N 4.755 123.877 119.600 -0.796 0.000 2.576 142 M HA -0.178 4.279 4.480 -0.039 0.000 0.200 142 M C -0.565 175.606 176.300 -0.216 0.000 0.487 142 M CA 0.331 55.262 55.300 -0.616 0.000 0.553 142 M CB -2.865 29.185 32.600 -0.916 0.000 2.042 142 M HN 0.175 nan 8.290 nan 0.000 0.758 143 V N 0.407 120.224 119.914 -0.163 0.000 2.599 143 V HA 0.384 4.481 4.120 -0.039 0.000 0.300 143 V C 1.717 177.761 176.094 -0.083 0.000 1.034 143 V CA 1.546 63.789 62.300 -0.095 0.000 1.115 143 V CB 0.786 32.565 31.823 -0.073 0.000 0.934 143 V HN 0.943 nan 8.190 nan 0.000 0.485 144 G N 3.667 112.386 108.800 -0.134 0.000 2.213 144 G HA2 -0.190 3.747 3.960 -0.039 0.000 0.226 144 G HA3 -0.190 3.747 3.960 -0.039 0.000 0.226 144 G C -0.042 174.617 174.900 -0.402 0.000 0.992 144 G CA 0.162 45.113 45.100 -0.249 0.000 0.632 144 G HN 0.801 nan 8.290 nan 0.000 0.511 145 H N 0.068 119.074 119.070 -0.106 0.000 2.595 145 H HA 0.728 5.260 4.556 -0.039 0.000 0.346 145 H C 0.659 175.927 175.328 -0.099 0.000 1.181 145 H CA -0.725 55.263 56.048 -0.100 0.000 1.242 145 H CB 0.713 30.382 29.762 -0.155 0.000 1.652 145 H HN 0.213 nan 8.280 nan 0.000 0.548 146 R N 1.008 121.546 120.500 0.063 0.000 2.442 146 R HA 0.341 4.658 4.340 -0.039 0.000 0.291 146 R C -0.974 175.316 176.300 -0.016 0.000 1.069 146 R CA -0.246 55.860 56.100 0.010 0.000 1.022 146 R CB 0.504 30.827 30.300 0.038 0.000 0.976 146 R HN 0.201 nan 8.270 nan 0.000 0.443 147 V N 2.763 122.628 119.914 -0.082 0.000 2.656 147 V HA 0.227 4.323 4.120 -0.039 0.000 0.307 147 V C -0.849 175.128 176.094 -0.195 0.000 1.051 147 V CA -0.788 61.421 62.300 -0.151 0.000 0.893 147 V CB 1.868 33.525 31.823 -0.277 0.000 0.999 147 V HN 0.781 nan 8.190 nan 0.000 0.426 148 H N 3.359 122.268 119.070 -0.269 0.000 2.800 148 H HA 0.540 5.072 4.556 -0.039 0.000 0.322 148 H C -1.425 173.613 175.328 -0.483 0.000 0.979 148 H CA -0.535 55.300 56.048 -0.355 0.000 1.277 148 H CB 0.903 30.491 29.762 -0.290 0.000 1.484 148 H HN 0.630 nan 8.280 nan 0.000 0.512 149 Y N 3.854 124.120 120.300 -0.057 0.000 2.304 149 Y HA 0.138 4.664 4.550 -0.040 0.000 0.328 149 Y C -0.604 175.151 175.900 -0.241 0.000 1.123 149 Y CA -0.365 57.694 58.100 -0.068 0.000 1.218 149 Y CB 0.650 39.115 38.460 0.008 0.000 1.207 149 Y HN 0.568 nan 8.280 nan 0.000 0.495 150 Y N 1.834 122.279 120.300 0.242 0.000 2.388 150 Y HA 0.466 4.992 4.550 -0.040 0.000 0.328 150 Y C -0.637 175.226 175.900 -0.061 0.000 0.963 150 Y CA -1.080 57.037 58.100 0.028 0.000 1.240 150 Y CB 1.049 39.540 38.460 0.052 0.000 1.118 150 Y HN 0.240 nan 8.280 nan 0.000 0.484 151 V N 5.302 125.193 119.914 -0.037 0.000 2.333 151 V HA 0.257 4.354 4.120 -0.039 0.000 0.274 151 V C -0.446 175.520 176.094 -0.212 0.000 1.028 151 V CA -0.826 61.435 62.300 -0.065 0.000 0.851 151 V CB -0.037 31.764 31.823 -0.035 0.000 1.000 151 V HN 0.512 nan 8.190 nan 0.000 0.456 152 F N 3.364 123.132 119.950 -0.303 0.000 2.411 152 F HA 0.589 5.092 4.527 -0.039 0.000 0.355 152 F C 0.681 176.385 175.800 -0.160 0.000 1.117 152 F CA 0.164 57.954 58.000 -0.350 0.000 1.139 152 F CB 1.608 40.043 39.000 -0.941 0.000 1.120 152 F HN 0.453 nan 8.300 nan 0.000 0.493 153 T N 1.363 115.969 114.554 0.085 0.000 2.894 153 T HA 0.173 4.500 4.350 -0.039 0.000 0.309 153 T C 0.062 174.816 174.700 0.091 0.000 1.208 153 T CA -0.777 61.381 62.100 0.096 0.000 1.016 153 T CB 1.174 70.074 68.868 0.054 0.000 1.192 153 T HN 0.636 nan 8.240 nan 0.000 0.491 154 D N 1.790 122.246 120.400 0.094 0.000 2.340 154 D HA 0.049 4.665 4.640 -0.039 0.000 0.220 154 D C 0.266 176.593 176.300 0.045 0.000 1.039 154 D CA 0.305 54.345 54.000 0.068 0.000 0.866 154 D CB 0.282 41.123 40.800 0.068 0.000 0.913 154 D HN 0.590 nan 8.370 nan 0.000 0.523 155 Q N 0.232 120.058 119.800 0.043 0.000 3.300 155 Q HA 0.255 4.572 4.340 -0.039 0.000 0.271 155 Q C -2.209 173.802 176.000 0.019 0.000 0.926 155 Q CA -1.536 54.284 55.803 0.029 0.000 0.788 155 Q CB 2.031 30.788 28.738 0.032 0.000 1.385 155 Q HN -0.033 nan 8.270 nan 0.000 0.424 156 P HA -0.225 nan 4.420 nan 0.000 0.217 156 P C 1.001 178.301 177.300 -0.000 0.000 1.148 156 P CA 1.290 64.391 63.100 0.001 0.000 0.828 156 P CB 0.321 32.018 31.700 -0.005 0.000 0.783 157 A N -0.454 122.367 122.820 0.002 0.000 2.119 157 A HA 0.116 4.412 4.320 -0.039 0.000 0.217 157 A C 2.102 179.686 177.584 -0.000 0.000 1.153 157 A CA 1.429 53.465 52.037 -0.001 0.000 0.692 157 A CB -1.126 17.873 19.000 -0.000 0.000 0.799 157 A HN 0.214 nan 8.150 nan 0.000 0.458 158 A N -0.607 122.215 122.820 0.004 0.000 2.238 158 A HA 0.427 4.723 4.320 -0.039 0.000 0.210 158 A C 0.714 178.301 177.584 0.004 0.000 1.179 158 A CA 0.006 52.045 52.037 0.004 0.000 0.827 158 A CB -0.266 18.740 19.000 0.010 0.000 0.856 158 A HN 0.206 nan 8.150 nan 0.000 0.488 159 V N 3.579 123.495 119.914 0.003 0.000 2.493 159 V HA 0.119 4.215 4.120 -0.039 0.000 0.292 159 V C -1.798 174.293 176.094 -0.006 0.000 1.016 159 V CA -1.112 61.188 62.300 -0.001 0.000 1.097 159 V CB 0.136 31.954 31.823 -0.008 0.000 0.947 159 V HN 0.413 nan 8.190 nan 0.000 0.479 160 P HA 0.189 nan 4.420 nan 0.000 0.271 160 P C -0.474 176.817 177.300 -0.015 0.000 1.218 160 P CA -0.506 62.589 63.100 -0.008 0.000 0.780 160 P CB 0.644 32.343 31.700 -0.002 0.000 0.901 161 R N 1.768 122.259 120.500 -0.014 0.000 2.291 161 R HA 0.307 4.624 4.340 -0.039 0.000 0.333 161 R C -0.487 175.802 176.300 -0.019 0.000 1.082 161 R CA -0.410 55.681 56.100 -0.017 0.000 0.948 161 R CB 0.017 30.310 30.300 -0.013 0.000 1.009 161 R HN 0.312 nan 8.270 nan 0.000 0.460 162 V N 3.098 122.995 119.914 -0.028 0.000 2.459 162 V HA 0.179 4.276 4.120 -0.039 0.000 0.295 162 V C 0.371 176.449 176.094 -0.027 0.000 1.029 162 V CA -0.683 61.598 62.300 -0.032 0.000 0.874 162 V CB 2.212 34.001 31.823 -0.056 0.000 0.985 162 V HN 0.660 nan 8.190 nan 0.000 0.438 163 T N 6.916 121.459 114.554 -0.018 0.000 2.834 163 T HA 0.438 4.764 4.350 -0.039 0.000 0.298 163 T C -0.139 174.559 174.700 -0.004 0.000 0.966 163 T CA 0.060 62.153 62.100 -0.011 0.000 1.141 163 T CB 0.003 68.864 68.868 -0.011 0.000 0.905 163 T HN 0.322 nan 8.240 nan 0.000 0.535 164 L N 2.652 123.879 121.223 0.007 0.000 2.325 164 L HA 0.589 4.905 4.340 -0.039 0.000 0.278 164 L C 1.264 178.141 176.870 0.012 0.000 1.023 164 L CA -1.127 53.732 54.840 0.032 0.000 0.811 164 L CB 1.200 43.296 42.059 0.061 0.000 1.249 164 L HN 0.711 nan 8.230 nan 0.000 0.431 165 G N 0.496 109.303 108.800 0.010 0.000 2.667 165 G HA2 0.153 4.089 3.960 -0.039 0.000 0.250 165 G HA3 0.153 4.089 3.960 -0.039 0.000 0.250 165 G C 0.015 174.904 174.900 -0.017 0.000 1.212 165 G CA -0.234 44.859 45.100 -0.011 0.000 0.874 165 G HN 0.521 nan 8.290 nan 0.000 0.561 166 T N -1.020 113.518 114.554 -0.026 0.000 2.932 166 T HA 0.391 4.717 4.350 -0.039 0.000 0.312 166 T C 1.611 176.288 174.700 -0.039 0.000 1.071 166 T CA 1.779 63.861 62.100 -0.030 0.000 1.128 166 T CB 0.001 68.852 68.868 -0.029 0.000 0.984 166 T HN 2.030 nan 8.240 nan 0.000 0.549 167 G N 3.776 112.551 108.800 -0.041 0.000 2.148 167 G HA2 -0.221 3.715 3.960 -0.039 0.000 0.254 167 G HA3 -0.221 3.715 3.960 -0.039 0.000 0.254 167 G C 0.039 174.898 174.900 -0.067 0.000 0.981 167 G CA 0.339 45.410 45.100 -0.048 0.000 0.670 167 G HN 0.857 nan 8.290 nan 0.000 0.528 168 R N 0.091 120.550 120.500 -0.069 0.000 2.621 168 R HA 0.634 4.951 4.340 -0.039 0.000 0.292 168 R C 0.049 176.294 176.300 -0.090 0.000 0.969 168 R CA -0.671 55.375 56.100 -0.090 0.000 0.887 168 R CB 1.505 31.781 30.300 -0.040 0.000 1.180 168 R HN 0.575 nan 8.270 nan 0.000 0.450 169 Q N 2.437 122.131 119.800 -0.177 0.000 2.495 169 Q HA 0.671 4.987 4.340 -0.039 0.000 0.287 169 Q C -1.514 174.414 176.000 -0.119 0.000 1.078 169 Q CA -1.110 54.566 55.803 -0.212 0.000 0.793 169 Q CB 2.486 30.974 28.738 -0.417 0.000 1.459 169 Q HN 0.516 nan 8.270 nan 0.000 0.422 170 L N 0.810 122.004 121.223 -0.048 0.000 2.410 170 L HA 0.648 4.964 4.340 -0.039 0.000 0.270 170 L C -1.485 175.399 176.870 0.023 0.000 0.983 170 L CA -0.351 54.531 54.840 0.070 0.000 0.822 170 L CB 2.575 44.686 42.059 0.086 0.000 1.285 170 L HN 0.830 nan 8.230 nan 0.000 0.409 171 S N 2.983 118.723 115.700 0.068 0.000 2.473 171 S HA 0.603 5.049 4.470 -0.039 0.000 0.307 171 S C -0.762 173.836 174.600 -0.003 0.000 1.094 171 S CA -0.535 57.707 58.200 0.070 0.000 1.070 171 S CB 1.966 65.277 63.200 0.185 0.000 1.019 171 S HN 0.364 nan 8.310 nan 0.000 0.480 172 V N 4.594 124.489 119.914 -0.031 0.000 2.370 172 V HA 0.400 4.497 4.120 -0.039 0.000 0.279 172 V C -0.875 175.145 176.094 -0.124 0.000 1.029 172 V CA -0.674 61.581 62.300 -0.075 0.000 0.870 172 V CB 0.963 32.760 31.823 -0.044 0.000 0.984 172 V HN 0.602 nan 8.190 nan 0.000 0.451 173 L N 4.554 125.634 121.223 -0.239 0.000 2.294 173 L HA 0.501 4.818 4.340 -0.039 0.000 0.283 173 L C 0.171 176.956 176.870 -0.142 0.000 1.015 173 L CA -0.308 54.362 54.840 -0.282 0.000 0.831 173 L CB 1.173 42.827 42.059 -0.676 0.000 1.217 173 L HN 0.722 nan 8.230 nan 0.000 0.420 174 E N 2.766 122.934 120.200 -0.053 0.000 2.316 174 E HA 0.482 4.809 4.350 -0.039 0.000 0.275 174 E C -0.671 175.967 176.600 0.063 0.000 1.029 174 E CA -0.319 56.086 56.400 0.009 0.000 0.871 174 E CB 1.286 30.988 29.700 0.004 0.000 1.022 174 E HN 0.463 nan 8.360 nan 0.000 0.418 175 V N 0.860 120.839 119.914 0.110 0.000 3.158 175 V HA 0.810 4.906 4.120 -0.039 0.000 0.311 175 V C 0.372 176.528 176.094 0.104 0.000 1.181 175 V CA -0.627 61.762 62.300 0.149 0.000 1.054 175 V CB 1.272 33.258 31.823 0.272 0.000 1.085 175 V HN 0.696 nan 8.190 nan 0.000 0.446 176 G N -0.356 108.494 108.800 0.083 0.000 2.572 176 G HA2 0.640 4.576 3.960 -0.039 0.000 0.261 176 G HA3 0.640 4.576 3.960 -0.039 0.000 0.261 176 G C -0.229 174.694 174.900 0.039 0.000 1.197 176 G CA -0.194 44.913 45.100 0.011 0.000 0.870 176 G HN 1.696 nan 8.290 nan 0.000 0.548 177 A N 0.322 123.129 122.820 -0.021 0.000 2.273 177 A HA 0.640 4.936 4.320 -0.039 0.000 0.315 177 A C -0.975 176.581 177.584 -0.046 0.000 1.256 177 A CA -0.601 51.453 52.037 0.030 0.000 0.851 177 A CB 0.442 19.465 19.000 0.038 0.000 1.172 177 A HN 0.562 nan 8.150 nan 0.000 0.508 178 Y N 1.989 122.289 120.300 0.000 0.000 2.336 178 Y HA 0.214 4.741 4.550 -0.038 0.000 0.331 178 Y C 1.272 177.164 175.900 -0.013 0.000 1.211 178 Y CA 0.548 58.641 58.100 -0.013 0.000 1.346 178 Y CB 0.936 39.376 38.460 -0.034 0.000 1.271 178 Y HN 0.622 nan 8.280 nan 0.000 0.538 183 D N 0.613 120.881 120.400 -0.219 0.000 2.117 183 D HA -0.077 4.539 4.640 -0.039 0.000 0.198 183 D C 1.753 177.841 176.300 -0.354 0.000 0.982 183 D CA 1.503 55.328 54.000 -0.293 0.000 0.828 183 D CB 0.253 40.920 40.800 -0.222 0.000 0.967 183 D HN 0.076 nan 8.370 nan 0.000 0.464 184 V N 0.891 120.688 119.914 -0.195 0.000 2.255 184 V HA -0.257 3.839 4.120 -0.039 0.000 0.247 184 V C 2.648 178.574 176.094 -0.280 0.000 1.051 184 V CA 2.026 64.224 62.300 -0.170 0.000 1.018 184 V CB -0.757 31.000 31.823 -0.110 0.000 0.641 184 V HN 0.184 nan 8.190 nan 0.000 0.445 185 S N -0.960 114.585 115.700 -0.257 0.000 2.359 185 S HA -0.261 4.185 4.470 -0.039 0.000 0.224 185 S C 2.041 176.488 174.600 -0.254 0.000 1.035 185 S CA 2.317 60.372 58.200 -0.241 0.000 1.018 185 S CB -0.331 62.784 63.200 -0.141 0.000 0.876 185 S HN 0.477 nan 8.310 nan 0.000 0.448 186 M N 0.562 120.026 119.600 -0.228 0.000 2.117 186 M HA -0.028 4.429 4.480 -0.039 0.000 0.262 186 M C 1.965 178.100 176.300 -0.275 0.000 1.065 186 M CA 1.209 56.394 55.300 -0.193 0.000 1.114 186 M CB -0.164 32.346 32.600 -0.150 0.000 1.361 186 M HN 0.140 nan 8.290 nan 0.000 0.408 187 R N 0.147 120.418 120.500 -0.382 0.000 2.316 187 R HA 0.001 4.318 4.340 -0.039 0.000 0.202 187 R C 1.763 177.803 176.300 -0.434 0.000 1.029 187 R CA 0.656 56.516 56.100 -0.400 0.000 1.018 187 R CB -0.869 29.137 30.300 -0.489 0.000 0.888 187 R HN 0.490 nan 8.270 nan 0.000 0.471 188 R N 0.013 120.150 120.500 -0.605 0.000 2.105 188 R HA -0.030 4.287 4.340 -0.039 0.000 0.239 188 R C 2.019 178.069 176.300 -0.417 0.000 1.135 188 R CA 1.228 56.784 56.100 -0.906 0.000 0.967 188 R CB -0.238 29.409 30.300 -1.089 0.000 0.861 188 R HN 0.094 nan 8.270 nan 0.000 0.442 189 M N 0.571 120.009 119.600 -0.270 0.000 2.065 189 M HA -0.179 4.277 4.480 -0.039 0.000 0.259 189 M C 2.202 178.383 176.300 -0.198 0.000 1.069 189 M CA 1.606 56.809 55.300 -0.162 0.000 1.110 189 M CB -0.975 31.539 32.600 -0.143 0.000 1.328 189 M HN 0.217 nan 8.290 nan 0.000 0.405 190 E N 0.249 120.247 120.200 -0.336 0.000 2.058 190 E HA -0.203 4.124 4.350 -0.039 0.000 0.194 190 E C 2.059 178.493 176.600 -0.277 0.000 0.997 190 E CA 1.422 57.488 56.400 -0.556 0.000 0.801 190 E CB -0.024 29.158 29.700 -0.862 0.000 0.746 190 E HN 0.458 nan 8.360 nan 0.000 0.450 191 M N 0.219 119.704 119.600 -0.191 0.000 2.117 191 M HA -0.151 4.305 4.480 -0.039 0.000 0.262 191 M C 2.338 178.626 176.300 -0.020 0.000 1.065 191 M CA 1.286 56.553 55.300 -0.056 0.000 1.114 191 M CB -0.220 32.406 32.600 0.042 0.000 1.361 191 M HN 0.201 nan 8.290 nan 0.000 0.408 192 I N -0.273 120.284 120.570 -0.020 0.000 2.179 192 I HA -0.196 3.951 4.170 -0.039 0.000 0.242 192 I C 1.685 177.906 176.117 0.173 0.000 1.088 192 I CA 0.562 61.932 61.300 0.117 0.000 1.357 192 I CB -0.447 37.603 38.000 0.083 0.000 1.051 192 I HN 0.287 nan 8.210 nan 0.000 0.409 197 E N 0.709 120.802 120.200 -0.178 0.000 2.021 197 E HA -0.088 4.239 4.350 -0.039 0.000 0.200 197 E C 2.317 178.886 176.600 -0.050 0.000 1.015 197 E CA 4.273 60.648 56.400 -0.042 0.000 0.824 197 E CB -1.337 28.356 29.700 -0.013 0.000 0.762 197 E HN 1.736 nan 8.360 nan 0.000 0.454 198 R N 0.537 120.991 120.500 -0.076 0.000 2.115 198 R HA 0.029 4.346 4.340 -0.039 0.000 0.230 198 R C 2.373 178.630 176.300 -0.072 0.000 1.111 198 R CA 1.940 58.008 56.100 -0.052 0.000 0.976 198 R CB -0.901 29.372 30.300 -0.045 0.000 0.870 198 R HN 0.597 nan 8.270 nan 0.000 0.445 199 R N -1.038 119.358 120.500 -0.173 0.000 2.070 199 R HA -0.064 4.252 4.340 -0.039 0.000 0.233 199 R C 1.991 178.223 176.300 -0.113 0.000 1.137 199 R CA 1.858 57.840 56.100 -0.196 0.000 0.945 199 R CB -0.414 29.677 30.300 -0.348 0.000 0.845 199 R HN 0.409 nan 8.270 nan 0.000 0.430 200 F N 1.352 121.227 119.950 -0.125 0.000 2.120 200 F HA -0.195 4.309 4.527 -0.038 0.000 0.300 200 F C 2.248 178.023 175.800 -0.042 0.000 1.095 200 F CA 1.070 58.995 58.000 -0.126 0.000 1.249 200 F CB -0.831 38.077 39.000 -0.154 0.000 0.995 200 F HN 0.049 nan 8.300 nan 0.000 0.480 201 L N -0.264 121.050 121.223 0.151 0.000 2.127 201 L HA -0.247 4.070 4.340 -0.039 0.000 0.211 201 L C 2.535 179.446 176.870 0.068 0.000 1.089 201 L CA 1.727 56.617 54.840 0.083 0.000 0.757 201 L CB -0.782 41.306 42.059 0.048 0.000 0.899 201 L HN 0.276 nan 8.230 nan 0.000 0.434 202 S N -1.495 114.244 115.700 0.064 0.000 2.446 202 S HA -0.068 4.378 4.470 -0.039 0.000 0.225 202 S C 1.564 176.222 174.600 0.096 0.000 1.016 202 S CA 0.516 58.753 58.200 0.062 0.000 0.943 202 S CB -0.007 63.218 63.200 0.041 0.000 0.786 202 S HN 0.508 nan 8.310 nan 0.000 0.508 203 E N 0.612 120.896 120.200 0.140 0.000 2.372 203 E HA 0.238 4.565 4.350 -0.039 0.000 0.201 203 E C 0.361 177.092 176.600 0.218 0.000 0.938 203 E CA 0.373 56.892 56.400 0.199 0.000 0.944 203 E CB 1.294 31.151 29.700 0.262 0.000 0.937 203 E HN 0.556 nan 8.360 nan 0.000 0.495 204 V N -1.867 118.164 119.914 0.195 0.000 3.130 204 V HA 0.346 4.443 4.120 -0.039 0.000 0.310 204 V C -0.351 175.797 176.094 0.090 0.000 1.158 204 V CA -0.843 61.561 62.300 0.173 0.000 1.029 204 V CB 2.296 34.251 31.823 0.220 0.000 1.057 204 V HN -0.200 nan 8.190 nan 0.000 0.436 205 D N -0.158 120.285 120.400 0.070 0.000 2.323 205 D HA 0.179 4.796 4.640 -0.039 0.000 0.218 205 D C -0.388 175.721 176.300 -0.319 0.000 0.973 205 D CA 1.636 55.581 54.000 -0.092 0.000 0.890 205 D CB 0.398 41.182 40.800 -0.027 0.000 1.011 205 D HN 0.645 nan 8.370 nan 0.000 0.499 206 Y N -0.224 120.113 120.300 0.062 0.000 2.536 206 Y HA 0.509 5.036 4.550 -0.039 0.000 0.347 206 Y C -0.188 175.724 175.900 0.021 0.000 1.000 206 Y CA -0.826 57.304 58.100 0.051 0.000 1.051 206 Y CB 2.197 40.693 38.460 0.061 0.000 1.259 206 Y HN -0.327 nan 8.280 nan 0.000 0.468 207 L N 2.659 123.966 121.223 0.141 0.000 2.365 207 L HA 0.728 5.044 4.340 -0.039 0.000 0.273 207 L C -1.268 175.637 176.870 0.057 0.000 1.000 207 L CA -1.069 53.770 54.840 -0.002 0.000 0.819 207 L CB 1.915 43.834 42.059 -0.234 0.000 1.284 207 L HN 0.348 nan 8.230 nan 0.000 0.418 208 V N 1.728 121.692 119.914 0.084 0.000 2.495 208 V HA 0.388 4.485 4.120 -0.039 0.000 0.298 208 V C -0.648 175.389 176.094 -0.095 0.000 1.031 208 V CA -0.558 61.817 62.300 0.126 0.000 0.871 208 V CB 1.808 33.866 31.823 0.392 0.000 0.988 208 V HN 0.812 nan 8.190 nan 0.000 0.432 209 C N 5.447 124.545 119.300 -0.336 0.000 2.316 209 C HA 0.778 5.215 4.460 -0.039 0.000 0.324 209 C C 0.096 174.865 174.990 -0.368 0.000 1.226 209 C CA -0.806 57.922 59.018 -0.483 0.000 1.450 209 C CB 0.381 27.517 27.740 -1.007 0.000 2.123 209 C HN 0.782 nan 8.230 nan 0.000 0.454 210 V N -0.151 119.680 119.914 -0.139 0.000 3.001 210 V HA 0.692 4.788 4.120 -0.039 0.000 0.314 210 V C -0.678 175.433 176.094 0.029 0.000 1.099 210 V CA -0.549 61.736 62.300 -0.024 0.000 0.989 210 V CB 1.576 33.401 31.823 0.003 0.000 1.040 210 V HN 0.583 nan 8.190 nan 0.000 0.434 211 D N 0.734 121.164 120.400 0.051 0.000 2.382 211 D HA 0.271 4.887 4.640 -0.039 0.000 0.240 211 D C 0.628 176.853 176.300 -0.125 0.000 1.146 211 D CA 0.306 54.286 54.000 -0.032 0.000 0.897 211 D CB 1.902 42.661 40.800 -0.069 0.000 1.197 211 D HN 0.491 nan 8.370 nan 0.000 0.432 212 V N 1.267 121.058 119.914 -0.206 0.000 3.354 212 V HA -0.059 4.038 4.120 -0.039 0.000 0.258 212 V C 0.323 176.253 176.094 -0.274 0.000 1.159 212 V CA 0.589 62.666 62.300 -0.372 0.000 1.125 212 V CB -0.155 31.542 31.823 -0.210 0.000 0.774 212 V HN 0.569 nan 8.190 nan 0.000 0.464 213 D N 1.170 121.281 120.400 -0.482 0.000 2.934 213 D HA 0.156 4.772 4.640 -0.039 0.000 0.237 213 D C 0.006 175.994 176.300 -0.520 0.000 1.158 213 D CA 0.129 53.511 54.000 -1.029 0.000 0.971 213 D CB 0.094 40.106 40.800 -1.313 0.000 1.123 213 D HN 0.264 nan 8.370 nan 0.000 0.467 214 M N 0.762 120.211 119.600 -0.251 0.000 2.569 214 M HA 0.345 4.802 4.480 -0.039 0.000 0.279 214 M C -0.728 175.530 176.300 -0.071 0.000 1.253 214 M CA -0.501 54.607 55.300 -0.320 0.000 0.867 214 M CB 2.582 34.794 32.600 -0.648 0.000 1.727 214 M HN 0.210 nan 8.290 nan 0.000 0.467 215 E N 0.528 120.608 120.200 -0.199 0.000 2.356 215 E HA 0.681 5.007 4.350 -0.039 0.000 0.275 215 E C -1.737 174.834 176.600 -0.048 0.000 0.904 215 E CA -0.700 55.688 56.400 -0.021 0.000 0.757 215 E CB 1.896 31.630 29.700 0.055 0.000 1.232 215 E HN 0.330 nan 8.360 nan 0.000 0.442 216 F N 1.491 121.544 119.950 0.171 0.000 2.438 216 F HA 0.351 4.856 4.527 -0.038 0.000 0.356 216 F C 1.539 177.348 175.800 0.015 0.000 1.099 216 F CA -0.409 57.686 58.000 0.159 0.000 1.185 216 F CB 1.026 40.105 39.000 0.131 0.000 1.115 216 F HN 0.420 nan 8.300 nan 0.000 0.526 217 R N 0.434 120.914 120.500 -0.033 0.000 2.373 217 R HA 0.168 4.485 4.340 -0.039 0.000 0.221 217 R C -0.398 175.549 176.300 -0.587 0.000 0.893 217 R CA 0.094 56.065 56.100 -0.215 0.000 1.049 217 R CB 0.449 30.684 30.300 -0.109 0.000 1.119 217 R HN 0.578 nan 8.270 nan 0.000 0.535 218 D N -0.967 119.045 120.400 -0.646 0.000 2.665 218 D HA 0.018 4.635 4.640 -0.039 0.000 0.287 218 D C -1.423 174.801 176.300 -0.126 0.000 1.266 218 D CA -0.795 52.955 54.000 -0.417 0.000 0.830 218 D CB 0.983 41.700 40.800 -0.138 0.000 1.356 218 D HN -0.018 nan 8.370 nan 0.000 0.437 219 H N -0.093 118.985 119.070 0.015 0.000 3.167 219 H HA 0.306 4.838 4.556 -0.040 0.000 0.306 219 H C -0.827 174.558 175.328 0.095 0.000 0.965 219 H CA 0.825 56.938 56.048 0.107 0.000 1.408 219 H CB 0.253 30.086 29.762 0.118 0.000 1.406 219 H HN -0.061 nan 8.280 nan 0.000 0.576 220 V N 6.195 125.939 119.914 -0.282 0.000 2.419 220 V HA 0.513 4.609 4.120 -0.039 0.000 0.287 220 V C 0.655 176.425 176.094 -0.540 0.000 1.017 220 V CA 0.185 62.430 62.300 -0.093 0.000 0.844 220 V CB 1.251 33.288 31.823 0.357 0.000 1.011 220 V HN 1.044 nan 8.190 nan 0.000 0.429 221 G N 2.165 110.612 108.800 -0.589 0.000 3.243 221 G HA2 0.521 4.458 3.960 -0.039 0.000 0.248 221 G HA3 0.521 4.458 3.960 -0.039 0.000 0.248 221 G C 0.842 175.399 174.900 -0.571 0.000 1.267 221 G CA 0.233 44.957 45.100 -0.626 0.000 0.906 221 G HN 0.821 nan 8.290 nan 0.000 0.592 222 V N -0.439 119.105 119.914 -0.617 0.000 3.078 222 V HA -0.013 4.083 4.120 -0.039 0.000 0.265 222 V C 2.276 177.839 176.094 -0.884 0.000 1.122 222 V CA 2.215 63.924 62.300 -0.986 0.000 1.141 222 V CB -0.547 30.509 31.823 -1.278 0.000 0.735 222 V HN 0.745 nan 8.190 nan 0.000 0.498 223 E N 2.968 122.794 120.200 -0.624 0.000 2.273 223 E HA -0.288 4.038 4.350 -0.039 0.000 0.198 223 E C 1.994 178.175 176.600 -0.698 0.000 1.002 223 E CA 2.400 58.383 56.400 -0.695 0.000 0.828 223 E CB -0.771 28.185 29.700 -1.240 0.000 0.747 223 E HN 0.890 nan 8.360 nan 0.000 0.491 224 I N -1.393 118.711 120.570 -0.776 0.000 2.876 224 I HA 0.106 4.252 4.170 -0.039 0.000 0.264 224 I C 0.978 176.588 176.117 -0.845 0.000 1.204 224 I CA -0.146 60.582 61.300 -0.954 0.000 1.485 224 I CB -0.143 37.173 38.000 -1.139 0.000 1.103 224 I HN -0.155 nan 8.210 nan 0.000 0.446 225 L N 2.025 122.781 121.223 -0.779 0.000 2.416 225 L HA 0.417 4.733 4.340 -0.039 0.000 0.272 225 L C 0.253 176.946 176.870 -0.294 0.000 1.161 225 L CA 0.366 54.757 54.840 -0.749 0.000 0.845 225 L CB 0.791 42.000 42.059 -1.417 0.000 1.119 225 L HN 0.238 nan 8.230 nan 0.000 0.464 226 T N 1.729 116.280 114.554 -0.006 0.000 2.774 226 T HA 0.208 4.535 4.350 -0.039 0.000 0.325 226 T C -2.363 172.582 174.700 0.409 0.000 1.753 226 T CA -0.675 61.571 62.100 0.242 0.000 1.024 226 T CB 1.426 70.383 68.868 0.148 0.000 1.628 226 T HN 0.203 nan 8.240 nan 0.000 0.497 227 P HA 0.108 nan 4.420 nan 0.000 0.216 227 P C -0.225 177.201 177.300 0.210 0.000 1.153 227 P CA 0.779 64.026 63.100 0.245 0.000 0.858 227 P CB 0.182 31.981 31.700 0.165 0.000 0.789 228 L N -1.218 120.128 121.223 0.205 0.000 2.562 228 L HA 0.472 4.788 4.340 -0.039 0.000 0.266 228 L C -1.434 175.541 176.870 0.175 0.000 0.949 228 L CA -1.236 53.684 54.840 0.132 0.000 0.879 228 L CB 0.879 42.999 42.059 0.103 0.000 1.278 228 L HN -0.151 nan 8.230 nan 0.000 0.404 229 F N 2.435 122.410 119.950 0.042 0.000 2.563 229 F HA 1.028 5.530 4.527 -0.042 0.000 0.316 229 F C 0.077 175.850 175.800 -0.045 0.000 1.076 229 F CA -0.557 57.426 58.000 -0.029 0.000 0.921 229 F CB 1.642 40.569 39.000 -0.121 0.000 1.209 229 F HN 0.603 nan 8.300 nan 0.000 0.462 230 G N 0.255 109.103 108.800 0.080 0.000 2.685 230 G HA2 0.617 4.554 3.960 -0.039 0.000 0.298 230 G HA3 0.617 4.554 3.960 -0.039 0.000 0.298 230 G C -1.717 173.312 174.900 0.215 0.000 1.277 230 G CA -1.103 44.000 45.100 0.005 0.000 0.986 230 G HN 0.761 nan 8.290 nan 0.000 0.487 231 T N 0.973 115.682 114.554 0.258 0.000 2.824 231 T HA 0.407 4.733 4.350 -0.039 0.000 0.282 231 T C 0.149 174.981 174.700 0.220 0.000 0.993 231 T CA -0.331 61.851 62.100 0.137 0.000 0.967 231 T CB 1.304 70.216 68.868 0.074 0.000 0.960 231 T HN 0.335 nan 8.240 nan 0.000 0.441 232 L N 3.967 125.233 121.223 0.071 0.000 2.477 232 L HA 0.136 4.452 4.340 -0.039 0.000 0.272 232 L C 1.114 178.129 176.870 0.241 0.000 1.157 232 L CA -0.501 54.391 54.840 0.086 0.000 0.889 232 L CB 0.052 42.095 42.059 -0.027 0.000 1.158 232 L HN 0.619 nan 8.230 nan 0.000 0.473 233 H N 7.214 126.421 119.070 0.228 0.000 2.964 233 H HA 0.033 4.568 4.556 -0.034 0.000 0.328 233 H C -1.668 173.851 175.328 0.318 0.000 1.030 233 H CA -1.637 54.593 56.048 0.303 0.000 1.445 233 H CB 1.428 31.495 29.762 0.508 0.000 1.449 233 H HN 0.392 nan 8.280 nan 0.000 0.581 234 P HA -0.070 nan 4.420 nan 0.000 0.223 234 P C 1.111 178.583 177.300 0.287 0.000 1.151 234 P CA 0.739 64.040 63.100 0.336 0.000 0.787 234 P CB 0.419 32.000 31.700 -0.200 0.000 0.788 235 S N -1.449 114.356 115.700 0.174 0.000 2.496 235 S HA 0.113 4.559 4.470 -0.039 0.000 0.224 235 S C 0.951 175.113 174.600 -0.731 0.000 0.996 235 S CA 0.661 58.578 58.200 -0.472 0.000 0.927 235 S CB -0.567 62.089 63.200 -0.908 0.000 0.774 235 S HN 0.191 nan 8.310 nan 0.000 0.524 236 F N -0.639 119.343 119.950 0.052 0.000 2.798 236 F HA 0.239 4.726 4.527 -0.066 0.000 0.328 236 F C 1.321 177.218 175.800 0.162 0.000 1.098 236 F CA -0.981 57.022 58.000 0.005 0.000 1.172 236 F CB -0.110 38.799 39.000 -0.151 0.000 1.072 236 F HN 0.222 nan 8.300 nan 0.000 0.555 237 Y N -0.693 119.817 120.300 0.349 0.000 2.403 237 Y HA 0.120 4.698 4.550 0.047 0.000 0.291 237 Y C 1.897 178.010 175.900 0.355 0.000 1.143 237 Y CA 1.150 59.465 58.100 0.359 0.000 1.257 237 Y CB -1.206 37.450 38.460 0.327 0.000 0.984 237 Y HN -0.008 nan 8.280 nan 0.000 0.550 238 G N -0.058 108.577 108.800 -0.275 0.000 3.042 238 G HA2 0.098 4.035 3.960 -0.039 0.000 0.212 238 G HA3 0.098 4.035 3.960 -0.039 0.000 0.212 238 G C 0.093 175.014 174.900 0.035 0.000 1.166 238 G CA -0.019 45.028 45.100 -0.089 0.000 0.767 238 G HN 0.298 nan 8.290 nan 0.000 0.546 239 S N 0.573 116.356 115.700 0.139 0.000 2.584 239 S HA 0.459 4.906 4.470 -0.039 0.000 0.273 239 S C 0.649 175.193 174.600 -0.093 0.000 1.311 239 S CA -0.541 57.709 58.200 0.084 0.000 1.034 239 S CB 1.447 64.789 63.200 0.237 0.000 0.939 239 S HN 0.482 nan 8.310 nan 0.000 0.513 240 S N 1.685 117.247 115.700 -0.230 0.000 2.592 240 S HA 0.185 4.632 4.470 -0.039 0.000 0.271 240 S C 1.247 175.345 174.600 -0.836 0.000 1.326 240 S CA -0.781 57.194 58.200 -0.374 0.000 1.024 240 S CB 0.546 63.612 63.200 -0.224 0.000 0.921 240 S HN 0.812 nan 8.310 nan 0.000 0.527 241 R N 1.333 121.290 120.500 -0.905 0.000 2.127 241 R HA -0.130 4.186 4.340 -0.039 0.000 0.238 241 R C 1.471 177.357 176.300 -0.690 0.000 1.134 241 R CA 1.540 56.920 56.100 -1.200 0.000 0.975 241 R CB -0.711 29.321 30.300 -0.447 0.000 0.865 241 R HN 0.764 nan 8.270 nan 0.000 0.447 242 E N 1.600 121.562 120.200 -0.396 0.000 2.204 242 E HA -0.147 4.180 4.350 -0.039 0.000 0.195 242 E C 1.837 178.300 176.600 -0.229 0.000 0.990 242 E CA 1.392 57.656 56.400 -0.226 0.000 0.821 242 E CB -0.271 29.345 29.700 -0.140 0.000 0.750 242 E HN 0.556 nan 8.360 nan 0.000 0.477 243 A N 1.052 123.689 122.820 -0.305 0.000 2.169 243 A HA 0.115 4.411 4.320 -0.039 0.000 0.212 243 A C 0.940 178.379 177.584 -0.242 0.000 1.153 243 A CA -0.365 51.547 52.037 -0.207 0.000 0.756 243 A CB -0.577 18.344 19.000 -0.131 0.000 0.813 243 A HN 0.152 nan 8.150 nan 0.000 0.471 244 F N 1.010 120.669 119.950 -0.486 0.000 2.563 244 F HA 0.063 4.562 4.527 -0.048 0.000 0.363 244 F C 1.553 176.838 175.800 -0.859 0.000 1.123 244 F CA 0.369 57.808 58.000 -0.935 0.000 1.307 244 F CB 0.775 39.068 39.000 -1.178 0.000 1.115 244 F HN 0.152 nan 8.300 nan 0.000 0.592 245 T N 0.902 114.871 114.554 -0.976 0.000 3.467 245 T HA 0.210 4.536 4.350 -0.039 0.000 0.232 245 T C -0.187 174.546 174.700 0.055 0.000 0.876 245 T CA -0.382 61.470 62.100 -0.413 0.000 0.939 245 T CB -1.173 67.470 68.868 -0.376 0.000 1.165 245 T HN 0.356 nan 8.240 nan 0.000 0.615 246 Y N 0.891 121.265 120.300 0.124 0.000 2.426 246 Y HA 0.221 4.758 4.550 -0.022 0.000 0.344 246 Y C 1.173 177.145 175.900 0.121 0.000 1.256 246 Y CA -1.291 56.925 58.100 0.194 0.000 1.451 246 Y CB 0.489 39.026 38.460 0.129 0.000 1.342 246 Y HN 0.254 nan 8.280 nan 0.000 0.600 247 E N 1.631 121.981 120.200 0.250 0.000 2.415 247 E HA -0.026 4.300 4.350 -0.039 0.000 0.260 247 E C 0.027 176.749 176.600 0.204 0.000 1.016 247 E CA 0.110 56.593 56.400 0.139 0.000 0.924 247 E CB 0.485 30.205 29.700 0.032 0.000 0.961 247 E HN 0.392 nan 8.360 nan 0.000 0.459 248 R N 3.684 124.311 120.500 0.211 0.000 2.365 248 R HA 0.181 4.497 4.340 -0.039 0.000 0.223 248 R C -0.037 176.460 176.300 0.327 0.000 0.899 248 R CA 0.020 56.303 56.100 0.305 0.000 1.059 248 R CB 0.087 30.498 30.300 0.185 0.000 1.086 248 R HN 0.391 nan 8.270 nan 0.000 0.522 249 R N 1.665 122.258 120.500 0.156 0.000 2.248 249 R HA 0.163 4.479 4.340 -0.039 0.000 0.328 249 R C -1.729 174.416 176.300 -0.259 0.000 1.067 249 R CA -1.618 54.453 56.100 -0.047 0.000 0.924 249 R CB 0.667 30.943 30.300 -0.040 0.000 1.013 249 R HN -0.174 nan 8.270 nan 0.000 0.454 250 P HA -0.158 nan 4.420 nan 0.000 0.223 250 P C 0.411 177.493 177.300 -0.364 0.000 1.144 250 P CA 1.010 63.510 63.100 -1.000 0.000 0.783 250 P CB 0.349 31.546 31.700 -0.838 0.000 0.771 251 Q N -1.116 118.555 119.800 -0.214 0.000 2.436 251 Q HA 0.026 4.342 4.340 -0.039 0.000 0.209 251 Q C 0.937 176.908 176.000 -0.047 0.000 0.965 251 Q CA 0.527 56.266 55.803 -0.105 0.000 0.910 251 Q CB -0.437 28.253 28.738 -0.079 0.000 0.980 251 Q HN 0.118 nan 8.270 nan 0.000 0.491 252 S N -0.363 115.321 115.700 -0.026 0.000 2.541 252 S HA 0.108 4.555 4.470 -0.039 0.000 0.283 252 S C 0.803 175.441 174.600 0.063 0.000 1.196 252 S CA -0.693 57.523 58.200 0.027 0.000 1.062 252 S CB 0.906 64.117 63.200 0.018 0.000 1.009 252 S HN 0.045 nan 8.310 nan 0.000 0.502 253 Q N 2.836 122.687 119.800 0.084 0.000 2.297 253 Q HA -0.049 4.268 4.340 -0.039 0.000 0.208 253 Q C 1.849 177.888 176.000 0.065 0.000 0.981 253 Q CA 1.551 57.414 55.803 0.100 0.000 0.876 253 Q CB -0.692 28.135 28.738 0.147 0.000 0.921 253 Q HN 0.799 nan 8.270 nan 0.000 0.446 254 A N -0.404 122.389 122.820 -0.045 0.000 2.251 254 A HA -0.023 4.273 4.320 -0.039 0.000 0.209 254 A C 0.382 177.926 177.584 -0.067 0.000 1.187 254 A CA -0.463 51.458 52.037 -0.192 0.000 0.823 254 A CB -0.450 18.199 19.000 -0.585 0.000 0.846 254 A HN 0.287 nan 8.150 nan 0.000 0.486 255 Y N 0.844 121.086 120.300 -0.097 0.000 2.717 255 Y HA 0.332 4.859 4.550 -0.037 0.000 0.330 255 Y C -0.393 175.458 175.900 -0.083 0.000 1.217 255 Y CA -0.159 57.902 58.100 -0.065 0.000 1.506 255 Y CB -0.033 38.403 38.460 -0.040 0.000 1.268 255 Y HN 0.200 nan 8.280 nan 0.000 0.561 256 I N 9.325 129.525 120.570 -0.617 0.000 2.478 256 I HA 0.317 4.463 4.170 -0.039 0.000 0.287 256 I C -2.369 173.337 176.117 -0.684 0.000 1.042 256 I CA -2.307 58.582 61.300 -0.686 0.000 1.067 256 I CB 1.980 39.638 38.000 -0.571 0.000 1.233 256 I HN 0.511 nan 8.210 nan 0.000 0.431 257 P HA 0.106 nan 4.420 nan 0.000 0.271 257 P C 0.310 177.565 177.300 -0.075 0.000 1.233 257 P CA -0.437 62.477 63.100 -0.311 0.000 0.789 257 P CB 0.750 32.345 31.700 -0.175 0.000 0.951 258 K N 1.172 121.573 120.400 0.002 0.000 2.280 258 K HA -0.119 4.177 4.320 -0.039 0.000 0.202 258 K C 0.726 177.323 176.600 -0.005 0.000 1.047 258 K CA 1.408 57.703 56.287 0.014 0.000 0.942 258 K CB -0.516 31.989 32.500 0.008 0.000 0.739 258 K HN 0.602 nan 8.250 nan 0.000 0.457 259 D N -0.111 120.282 120.400 -0.010 0.000 2.340 259 D HA 0.024 4.640 4.640 -0.039 0.000 0.217 259 D C 0.035 176.328 176.300 -0.010 0.000 1.081 259 D CA 0.020 54.011 54.000 -0.015 0.000 0.842 259 D CB 0.069 40.861 40.800 -0.013 0.000 0.934 259 D HN 0.089 nan 8.370 nan 0.000 0.511 260 E N -0.467 119.734 120.200 0.001 0.000 2.299 260 E HA 0.650 4.976 4.350 -0.039 0.000 0.265 260 E C -0.409 176.267 176.600 0.127 0.000 0.911 260 E CA -1.178 55.226 56.400 0.006 0.000 0.789 260 E CB 2.191 31.845 29.700 -0.076 0.000 1.246 260 E HN 0.182 nan 8.360 nan 0.000 0.427 261 G N 1.724 110.600 108.800 0.127 0.000 2.801 261 G HA2 -0.083 3.854 3.960 -0.039 0.000 0.648 261 G HA3 -0.083 3.854 3.960 -0.039 0.000 0.648 261 G C -0.555 174.487 174.900 0.238 0.000 1.415 261 G CA -0.706 44.590 45.100 0.327 0.000 0.887 261 G HN 0.506 nan 8.290 nan 0.000 0.627 262 D N 0.358 120.857 120.400 0.164 0.000 2.320 262 D HA 0.250 4.867 4.640 -0.039 0.000 0.228 262 D C 0.735 176.819 176.300 -0.360 0.000 0.978 262 D CA 1.323 55.239 54.000 -0.141 0.000 0.905 262 D CB 0.277 41.052 40.800 -0.041 0.000 1.051 262 D HN 0.352 nan 8.370 nan 0.000 0.471 263 F N -1.380 118.660 119.950 0.152 0.000 2.664 263 F HA 0.337 4.832 4.527 -0.054 0.000 0.317 263 F C -0.874 174.474 175.800 -0.753 0.000 1.108 263 F CA -1.356 56.488 58.000 -0.261 0.000 0.957 263 F CB 1.590 40.295 39.000 -0.492 0.000 1.365 263 F HN -0.291 nan 8.300 nan 0.000 0.475 264 Y N 1.848 121.533 120.300 -1.024 0.000 2.434 264 Y HA 0.454 4.985 4.550 -0.033 0.000 0.341 264 Y C -1.202 174.519 175.900 -0.298 0.000 0.965 264 Y CA -1.047 56.549 58.100 -0.841 0.000 1.205 264 Y CB 0.129 37.816 38.460 -1.289 0.000 1.121 264 Y HN 0.364 nan 8.280 nan 0.000 0.507 265 Y N 4.976 125.076 120.300 -0.333 0.000 2.299 265 Y HA 0.273 4.808 4.550 -0.026 0.000 0.326 265 Y C 0.455 176.283 175.900 -0.121 0.000 1.164 265 Y CA -0.903 57.132 58.100 -0.108 0.000 1.234 265 Y CB 0.779 39.206 38.460 -0.054 0.000 1.219 265 Y HN 0.397 nan 8.280 nan 0.000 0.497 266 M N 2.371 122.120 119.600 0.249 0.000 2.162 266 M HA 0.128 4.585 4.480 -0.039 0.000 0.356 266 M C 1.246 177.677 176.300 0.220 0.000 1.303 266 M CA -0.028 55.396 55.300 0.207 0.000 1.116 266 M CB 0.990 33.681 32.600 0.152 0.000 1.632 266 M HN 1.025 nan 8.290 nan 0.000 0.469 267 G N 3.000 111.913 108.800 0.188 0.000 2.498 267 G HA2 -0.065 3.872 3.960 -0.039 0.000 0.219 267 G HA3 -0.065 3.872 3.960 -0.039 0.000 0.219 267 G C 1.041 176.129 174.900 0.313 0.000 1.119 267 G CA 0.833 46.067 45.100 0.225 0.000 0.766 267 G HN 0.812 nan 8.290 nan 0.000 0.552 268 A N -0.723 122.244 122.820 0.245 0.000 2.235 268 A HA 0.518 4.814 4.320 -0.039 0.000 0.208 268 A C 0.317 178.110 177.584 0.348 0.000 1.172 268 A CA -0.032 52.135 52.037 0.217 0.000 0.786 268 A CB -0.216 18.841 19.000 0.094 0.000 0.804 268 A HN 0.430 nan 8.150 nan 0.000 0.479 269 F N 0.389 120.486 119.950 0.245 0.000 3.395 269 F HA 0.443 4.947 4.527 -0.039 0.000 0.382 269 F C -1.352 174.608 175.800 0.266 0.000 1.264 269 F CA -1.513 56.632 58.000 0.242 0.000 1.277 269 F CB 0.771 39.989 39.000 0.362 0.000 1.780 269 F HN 0.184 nan 8.300 nan 0.000 0.691 270 F N 2.947 123.102 119.950 0.340 0.000 2.664 270 F HA 1.042 5.544 4.527 -0.041 0.000 0.317 270 F C -0.405 175.036 175.800 -0.598 0.000 1.108 270 F CA -0.704 57.150 58.000 -0.244 0.000 0.957 270 F CB 1.642 40.505 39.000 -0.229 0.000 1.365 270 F HN 0.489 nan 8.300 nan 0.000 0.475 271 G N -0.971 107.146 108.800 -1.139 0.000 2.341 271 G HA2 0.674 4.610 3.960 -0.039 0.000 0.299 271 G HA3 0.674 4.610 3.960 -0.039 0.000 0.299 271 G C -0.881 173.675 174.900 -0.573 0.000 1.274 271 G CA 0.013 44.615 45.100 -0.829 0.000 0.853 271 G HN 2.104 nan 8.290 nan 0.000 0.493 272 G N -1.314 107.481 108.800 -0.008 0.000 2.350 272 G HA2 0.598 4.534 3.960 -0.039 0.000 0.276 272 G HA3 0.598 4.534 3.960 -0.039 0.000 0.276 272 G C 0.116 175.215 174.900 0.332 0.000 1.313 272 G CA 0.800 46.039 45.100 0.230 0.000 0.903 272 G HN 2.181 nan 8.290 nan 0.000 0.490 273 S N -0.670 115.159 115.700 0.214 0.000 2.576 273 S HA 0.337 4.784 4.470 -0.039 0.000 0.272 273 S C 1.681 176.257 174.600 -0.039 0.000 1.352 273 S CA 0.308 58.468 58.200 -0.066 0.000 1.021 273 S CB 1.391 64.523 63.200 -0.114 0.000 0.887 273 S HN 1.450 nan 8.310 nan 0.000 0.542 274 V N 2.010 121.872 119.914 -0.086 0.000 2.282 274 V HA -0.253 3.844 4.120 -0.039 0.000 0.249 274 V C 2.932 179.019 176.094 -0.012 0.000 1.057 274 V CA 2.472 64.748 62.300 -0.039 0.000 1.032 274 V CB -1.372 30.449 31.823 -0.004 0.000 0.645 274 V HN 1.028 nan 8.190 nan 0.000 0.447 275 Q N -0.380 119.411 119.800 -0.016 0.000 2.061 275 Q HA -0.253 4.063 4.340 -0.039 0.000 0.204 275 Q C 2.295 178.295 176.000 0.000 0.000 0.984 275 Q CA 1.975 57.777 55.803 -0.002 0.000 0.846 275 Q CB -0.093 28.643 28.738 -0.002 0.000 0.902 275 Q HN 0.607 nan 8.270 nan 0.000 0.421 276 E N -0.279 119.924 120.200 0.006 0.000 2.106 276 E HA -0.112 4.215 4.350 -0.039 0.000 0.192 276 E C 2.157 178.741 176.600 -0.027 0.000 0.984 276 E CA 0.960 57.367 56.400 0.013 0.000 0.806 276 E CB -0.085 29.644 29.700 0.048 0.000 0.750 276 E HN 0.266 nan 8.360 nan 0.000 0.458 277 V N 1.615 121.516 119.914 -0.022 0.000 2.358 277 V HA -0.256 3.840 4.120 -0.039 0.000 0.246 277 V C 2.386 178.450 176.094 -0.051 0.000 1.047 277 V CA 1.658 63.941 62.300 -0.029 0.000 1.035 277 V CB -0.486 31.323 31.823 -0.024 0.000 0.658 277 V HN 0.252 nan 8.190 nan 0.000 0.452 278 Q N -0.400 119.384 119.800 -0.026 0.000 2.124 278 Q HA -0.201 4.116 4.340 -0.039 0.000 0.202 278 Q C 2.494 178.455 176.000 -0.065 0.000 0.977 278 Q CA 1.511 57.305 55.803 -0.014 0.000 0.850 278 Q CB -0.218 28.536 28.738 0.026 0.000 0.901 278 Q HN 0.579 nan 8.270 nan 0.000 0.429 279 R N 0.476 120.930 120.500 -0.077 0.000 2.073 279 R HA -0.128 4.189 4.340 -0.039 0.000 0.234 279 R C 2.404 178.533 176.300 -0.285 0.000 1.134 279 R CA 1.192 57.232 56.100 -0.101 0.000 0.952 279 R CB -0.447 29.835 30.300 -0.029 0.000 0.850 279 R HN 0.250 nan 8.270 nan 0.000 0.433 280 L N 0.857 121.793 121.223 -0.477 0.000 2.017 280 L HA -0.197 4.119 4.340 -0.039 0.000 0.208 280 L C 2.420 178.895 176.870 -0.658 0.000 1.073 280 L CA 2.149 56.358 54.840 -1.052 0.000 0.745 280 L CB -0.517 41.023 42.059 -0.866 0.000 0.894 280 L HN 0.354 nan 8.230 nan 0.000 0.432 281 T N -2.868 111.485 114.554 -0.335 0.000 2.821 281 T HA -0.231 4.096 4.350 -0.039 0.000 0.267 281 T C 2.007 176.625 174.700 -0.137 0.000 1.046 281 T CA 1.153 63.133 62.100 -0.200 0.000 1.139 281 T CB -0.468 68.359 68.868 -0.067 0.000 0.871 281 T HN 0.373 nan 8.240 nan 0.000 0.454 282 R N 1.463 121.897 120.500 -0.110 0.000 2.080 282 R HA -0.010 4.307 4.340 -0.039 0.000 0.236 282 R C 2.752 179.017 176.300 -0.058 0.000 1.137 282 R CA 1.546 57.623 56.100 -0.039 0.000 0.943 282 R CB -0.837 29.445 30.300 -0.029 0.000 0.846 282 R HN 0.477 nan 8.270 nan 0.000 0.431 283 A N 0.311 123.055 122.820 -0.128 0.000 1.902 283 A HA -0.186 4.110 4.320 -0.039 0.000 0.217 283 A C 2.493 180.023 177.584 -0.090 0.000 1.181 283 A CA 1.647 53.639 52.037 -0.076 0.000 0.623 283 A CB -0.901 18.095 19.000 -0.008 0.000 0.818 283 A HN 0.614 nan 8.150 nan 0.000 0.443 284 C N -1.859 117.334 119.300 -0.180 0.000 2.440 284 C HA -0.029 4.407 4.460 -0.039 0.000 0.278 284 C C 2.622 177.505 174.990 -0.177 0.000 1.295 284 C CA 1.153 60.070 59.018 -0.168 0.000 1.738 284 C CB -1.446 26.164 27.740 -0.217 0.000 1.987 284 C HN 0.829 nan 8.230 nan 0.000 0.492 285 H N 1.199 120.144 119.070 -0.207 0.000 2.321 285 H HA -0.124 4.408 4.556 -0.040 0.000 0.300 285 H C 2.214 177.448 175.328 -0.156 0.000 1.087 285 H CA 1.960 57.898 56.048 -0.183 0.000 1.319 285 H CB -0.419 29.262 29.762 -0.135 0.000 1.379 285 H HN 0.514 nan 8.280 nan 0.000 0.501 286 Q N -0.293 119.359 119.800 -0.247 0.000 2.061 286 Q HA -0.156 4.161 4.340 -0.039 0.000 0.204 286 Q C 2.550 178.431 176.000 -0.199 0.000 0.984 286 Q CA 1.440 57.093 55.803 -0.251 0.000 0.846 286 Q CB -0.251 28.417 28.738 -0.117 0.000 0.902 286 Q HN 0.609 nan 8.270 nan 0.000 0.421 287 A N 0.697 123.430 122.820 -0.145 0.000 1.933 287 A HA -0.184 4.113 4.320 -0.039 0.000 0.218 287 A C 2.050 179.523 177.584 -0.185 0.000 1.175 287 A CA 1.408 53.395 52.037 -0.083 0.000 0.628 287 A CB -0.471 18.569 19.000 0.068 0.000 0.814 287 A HN 0.296 nan 8.150 nan 0.000 0.444 288 M N -1.418 117.929 119.600 -0.422 0.000 2.175 288 M HA -0.104 4.353 4.480 -0.039 0.000 0.264 288 M C 2.387 178.567 176.300 -0.200 0.000 1.063 288 M CA 1.503 56.562 55.300 -0.402 0.000 1.119 288 M CB -0.364 31.988 32.600 -0.413 0.000 1.377 288 M HN 0.432 nan 8.290 nan 0.000 0.415 289 M N -0.609 118.841 119.600 -0.250 0.000 2.117 289 M HA -0.192 4.264 4.480 -0.039 0.000 0.262 289 M C 2.143 178.373 176.300 -0.117 0.000 1.065 289 M CA 1.316 56.494 55.300 -0.204 0.000 1.114 289 M CB -0.439 31.970 32.600 -0.318 0.000 1.361 289 M HN 0.112 nan 8.290 nan 0.000 0.408 290 V N 0.498 120.351 119.914 -0.101 0.000 2.287 290 V HA -0.307 3.789 4.120 -0.039 0.000 0.248 290 V C 1.736 177.817 176.094 -0.022 0.000 1.053 290 V CA 2.101 64.372 62.300 -0.049 0.000 1.027 290 V CB -0.760 31.046 31.823 -0.029 0.000 0.646 290 V HN 0.399 nan 8.190 nan 0.000 0.447 291 D N -0.637 119.762 120.400 -0.001 0.000 2.104 291 D HA -0.225 4.392 4.640 -0.039 0.000 0.194 291 D C 2.218 178.523 176.300 0.007 0.000 0.994 291 D CA 1.685 55.703 54.000 0.030 0.000 0.830 291 D CB -0.245 40.615 40.800 0.100 0.000 0.959 291 D HN 0.535 nan 8.370 nan 0.000 0.452 292 Q N -0.098 119.695 119.800 -0.012 0.000 2.096 292 Q HA -0.151 4.165 4.340 -0.039 0.000 0.204 292 Q C 1.970 177.963 176.000 -0.012 0.000 0.982 292 Q CA 1.738 57.534 55.803 -0.012 0.000 0.850 292 Q CB -0.138 28.585 28.738 -0.025 0.000 0.901 292 Q HN 0.248 nan 8.270 nan 0.000 0.422 293 A N 0.426 123.234 122.820 -0.020 0.000 2.019 293 A HA -0.146 4.151 4.320 -0.039 0.000 0.219 293 A C 1.316 178.892 177.584 -0.012 0.000 1.164 293 A CA 1.475 53.502 52.037 -0.017 0.000 0.644 293 A CB -0.451 18.535 19.000 -0.024 0.000 0.805 293 A HN 0.556 nan 8.150 nan 0.000 0.449 294 N N -0.857 117.837 118.700 -0.010 0.000 2.314 294 N HA 0.280 4.997 4.740 -0.039 0.000 0.200 294 N C 0.760 176.266 175.510 -0.007 0.000 1.135 294 N CA 0.251 53.296 53.050 -0.009 0.000 0.835 294 N CB 0.163 38.645 38.487 -0.007 0.000 0.989 294 N HN 0.534 nan 8.380 nan 0.000 0.478 295 G N 1.884 110.681 108.800 -0.004 0.000 2.249 295 G HA2 -0.283 3.653 3.960 -0.039 0.000 0.273 295 G HA3 -0.283 3.653 3.960 -0.039 0.000 0.273 295 G C -0.158 174.741 174.900 -0.001 0.000 1.036 295 G CA 0.327 45.426 45.100 -0.003 0.000 0.824 295 G HN 0.421 nan 8.290 nan 0.000 0.504 296 I N -0.935 119.638 120.570 0.005 0.000 2.647 296 I HA 0.673 4.820 4.170 -0.039 0.000 0.295 296 I C -0.657 175.477 176.117 0.028 0.000 1.078 296 I CA -1.154 60.151 61.300 0.008 0.000 1.048 296 I CB 1.881 39.881 38.000 0.001 0.000 1.239 296 I HN 0.136 nan 8.210 nan 0.000 0.421 297 E N 6.202 126.418 120.200 0.025 0.000 2.191 297 E HA 0.636 4.962 4.350 -0.039 0.000 0.263 297 E C -0.874 175.733 176.600 0.011 0.000 0.881 297 E CA -0.804 55.629 56.400 0.055 0.000 0.757 297 E CB 1.786 31.529 29.700 0.071 0.000 1.147 297 E HN 0.740 nan 8.360 nan 0.000 0.414 298 A N 3.619 126.462 122.820 0.039 0.000 2.498 298 A HA 0.024 4.321 4.320 -0.039 0.000 0.239 298 A C 1.298 178.731 177.584 -0.252 0.000 1.068 298 A CA 0.027 52.018 52.037 -0.077 0.000 0.766 298 A CB 0.920 19.841 19.000 -0.132 0.000 1.003 298 A HN 0.715 nan 8.150 nan 0.000 0.497 299 V N 1.726 121.481 119.914 -0.265 0.000 2.317 299 V HA -0.221 3.875 4.120 -0.039 0.000 0.251 299 V C 1.099 176.629 176.094 -0.939 0.000 1.065 299 V CA 2.226 64.228 62.300 -0.497 0.000 1.049 299 V CB -0.391 31.242 31.823 -0.315 0.000 0.651 299 V HN 0.875 nan 8.190 nan 0.000 0.450 300 W N -0.721 120.407 121.300 -0.287 0.000 2.570 300 W HA 0.457 5.097 4.660 -0.033 0.000 0.410 300 W C 1.063 177.501 176.519 -0.136 0.000 0.889 300 W CA 0.109 57.317 57.345 -0.228 0.000 2.386 300 W CB -0.154 29.352 29.460 0.077 0.000 1.228 300 W HN 0.570 nan 8.180 nan 0.000 0.692 301 H N -0.782 118.395 119.070 0.178 0.000 1.452 301 H HA -0.366 4.167 4.556 -0.038 0.000 0.090 301 H C 1.732 177.206 175.328 0.244 0.000 0.692 301 H CA 1.762 57.911 56.048 0.168 0.000 1.901 301 H CB -1.121 28.707 29.762 0.111 0.000 2.257 301 H HN 0.196 nan 8.280 nan 0.000 0.961 302 D N 1.038 121.626 120.400 0.313 0.000 2.182 302 D HA -0.185 4.431 4.640 -0.039 0.000 0.201 302 D C 1.755 178.149 176.300 0.157 0.000 0.986 302 D CA 1.805 55.914 54.000 0.182 0.000 0.847 302 D CB -0.520 40.312 40.800 0.054 0.000 0.942 302 D HN 0.689 nan 8.370 nan 0.000 0.467 303 E N 0.817 121.138 120.200 0.201 0.000 2.110 303 E HA -0.143 4.183 4.350 -0.039 0.000 0.193 303 E C 1.959 178.620 176.600 0.102 0.000 0.988 303 E CA 1.066 57.554 56.400 0.148 0.000 0.804 303 E CB 0.152 29.994 29.700 0.236 0.000 0.745 303 E HN 0.121 nan 8.360 nan 0.000 0.458 304 S N -0.372 115.419 115.700 0.152 0.000 2.368 304 S HA -0.158 4.288 4.470 -0.039 0.000 0.225 304 S C 1.610 176.150 174.600 -0.100 0.000 1.030 304 S CA 1.397 59.626 58.200 0.049 0.000 0.999 304 S CB -0.389 62.797 63.200 -0.024 0.000 0.844 304 S HN 0.454 nan 8.310 nan 0.000 0.459 305 H N 0.735 119.815 119.070 0.017 0.000 2.357 305 H HA 0.026 4.559 4.556 -0.038 0.000 0.301 305 H C 2.077 177.369 175.328 -0.059 0.000 1.082 305 H CA 1.252 57.287 56.048 -0.022 0.000 1.342 305 H CB -0.338 29.402 29.762 -0.035 0.000 1.389 305 H HN 0.164 nan 8.280 nan 0.000 0.511 306 L N 0.814 122.030 121.223 -0.011 0.000 2.012 306 L HA -0.208 4.108 4.340 -0.039 0.000 0.210 306 L C 1.755 178.585 176.870 -0.067 0.000 1.073 306 L CA 1.743 56.494 54.840 -0.148 0.000 0.748 306 L CB -0.627 41.284 42.059 -0.248 0.000 0.891 306 L HN 0.281 nan 8.230 nan 0.000 0.431 307 N N -0.251 118.424 118.700 -0.042 0.000 2.120 307 N HA -0.234 4.483 4.740 -0.039 0.000 0.188 307 N C 1.873 177.330 175.510 -0.088 0.000 1.024 307 N CA 1.445 54.490 53.050 -0.008 0.000 0.852 307 N CB -0.098 38.367 38.487 -0.036 0.000 1.003 307 N HN 0.292 nan 8.380 nan 0.000 0.424 308 K N 0.809 121.140 120.400 -0.115 0.000 2.026 308 K HA -0.155 4.142 4.320 -0.039 0.000 0.208 308 K C 2.021 178.604 176.600 -0.028 0.000 1.048 308 K CA 1.093 57.307 56.287 -0.122 0.000 0.929 308 K CB -0.763 31.685 32.500 -0.087 0.000 0.713 308 K HN 0.167 nan 8.250 nan 0.000 0.439 309 Y N 0.619 120.875 120.300 -0.074 0.000 2.145 309 Y HA -0.121 4.404 4.550 -0.041 0.000 0.286 309 Y C 1.599 177.492 175.900 -0.010 0.000 1.145 309 Y CA 1.886 59.974 58.100 -0.021 0.000 1.148 309 Y CB -0.032 38.346 38.460 -0.137 0.000 0.981 309 Y HN 0.025 nan 8.280 nan 0.000 0.507 310 L N -0.671 120.554 121.223 0.003 0.000 2.395 310 L HA -0.125 4.192 4.340 -0.039 0.000 0.218 310 L C 2.167 178.975 176.870 -0.103 0.000 1.130 310 L CA 0.326 55.092 54.840 -0.124 0.000 0.826 310 L CB -0.410 41.410 42.059 -0.398 0.000 0.941 310 L HN 0.315 nan 8.230 nan 0.000 0.451 311 L N -0.099 121.076 121.223 -0.079 0.000 2.027 311 L HA -0.127 4.190 4.340 -0.039 0.000 0.206 311 L C 2.593 179.305 176.870 -0.264 0.000 1.074 311 L CA 1.743 56.499 54.840 -0.141 0.000 0.745 311 L CB -0.400 41.553 42.059 -0.178 0.000 0.898 311 L HN 0.102 nan 8.230 nan 0.000 0.433 312 R N -1.062 119.260 120.500 -0.297 0.000 2.246 312 R HA 0.124 4.440 4.340 -0.039 0.000 0.199 312 R C -0.102 175.763 176.300 -0.725 0.000 0.984 312 R CA 0.316 56.145 56.100 -0.452 0.000 1.015 312 R CB -0.544 29.498 30.300 -0.430 0.000 0.930 312 R HN 0.503 nan 8.270 nan 0.000 0.475 313 H N 0.557 119.326 119.070 -0.502 0.000 2.854 313 H HA 0.241 4.772 4.556 -0.040 0.000 0.275 313 H C -0.559 174.534 175.328 -0.392 0.000 1.198 313 H CA -0.684 55.070 56.048 -0.489 0.000 1.489 313 H CB 0.886 30.187 29.762 -0.769 0.000 1.519 313 H HN -0.365 nan 8.280 nan 0.000 0.503 314 K N 3.733 123.913 120.400 -0.368 0.000 2.412 314 K HA 0.120 4.416 4.320 -0.039 0.000 0.281 314 K C -2.340 174.179 176.600 -0.135 0.000 1.027 314 K CA -1.779 54.179 56.287 -0.548 0.000 0.989 314 K CB 0.250 31.960 32.500 -1.317 0.000 0.935 314 K HN 0.443 nan 8.250 nan 0.000 0.475 315 P HA 0.038 nan 4.420 nan 0.000 0.271 315 P C 0.499 178.040 177.300 0.401 0.000 1.218 315 P CA -0.127 63.100 63.100 0.212 0.000 0.780 315 P CB 0.449 32.257 31.700 0.181 0.000 0.901 316 T N -1.256 113.468 114.554 0.283 0.000 3.088 316 T HA 0.123 4.449 4.350 -0.039 0.000 0.259 316 T C 0.562 175.385 174.700 0.204 0.000 1.122 316 T CA 0.592 62.853 62.100 0.268 0.000 1.095 316 T CB -0.045 68.944 68.868 0.201 0.000 0.930 316 T HN 0.364 nan 8.240 nan 0.000 0.508 317 K N 0.279 120.793 120.400 0.191 0.000 2.508 317 K HA 0.672 4.969 4.320 -0.039 0.000 0.260 317 K C -1.872 174.787 176.600 0.099 0.000 0.949 317 K CA -0.907 55.426 56.287 0.077 0.000 0.834 317 K CB 3.186 35.650 32.500 -0.059 0.000 1.365 317 K HN -0.114 nan 8.250 nan 0.000 0.437 318 V N 3.025 122.934 119.914 -0.009 0.000 2.531 318 V HA 0.378 4.474 4.120 -0.039 0.000 0.301 318 V C -0.435 175.508 176.094 -0.253 0.000 1.034 318 V CA -0.954 61.328 62.300 -0.030 0.000 0.865 318 V CB 1.577 33.380 31.823 -0.034 0.000 0.995 318 V HN 0.561 nan 8.190 nan 0.000 0.424 319 L N 4.017 125.046 121.223 -0.323 0.000 2.326 319 L HA 0.436 4.752 4.340 -0.039 0.000 0.278 319 L C 1.025 177.631 176.870 -0.440 0.000 1.092 319 L CA -0.052 54.452 54.840 -0.560 0.000 0.810 319 L CB 1.552 43.115 42.059 -0.826 0.000 1.153 319 L HN 0.863 nan 8.230 nan 0.000 0.439 320 S N 2.795 118.147 115.700 -0.581 0.000 2.596 320 S HA 0.186 4.632 4.470 -0.039 0.000 0.260 320 S C -1.884 172.491 174.600 -0.375 0.000 1.336 320 S CA -0.986 56.693 58.200 -0.869 0.000 0.993 320 S CB 0.586 62.660 63.200 -1.877 0.000 0.923 320 S HN 0.466 nan 8.310 nan 0.000 0.567 321 P HA 0.037 nan 4.420 nan 0.000 0.234 321 P C 0.722 178.014 177.300 -0.014 0.000 1.167 321 P CA 0.667 63.752 63.100 -0.024 0.000 0.763 321 P CB -0.153 31.602 31.700 0.092 0.000 0.835 322 E N -1.218 118.852 120.200 -0.217 0.000 2.171 322 E HA -0.217 4.110 4.350 -0.039 0.000 0.197 322 E C 0.923 177.390 176.600 -0.221 0.000 0.997 322 E CA 1.219 57.445 56.400 -0.290 0.000 0.810 322 E CB -0.561 28.934 29.700 -0.342 0.000 0.738 322 E HN 0.451 nan 8.360 nan 0.000 0.467 323 Y N -0.686 119.617 120.300 0.005 0.000 2.511 323 Y HA 0.237 4.761 4.550 -0.043 0.000 0.279 323 Y C 0.427 176.582 175.900 0.424 0.000 1.157 323 Y CA 0.162 58.377 58.100 0.193 0.000 1.300 323 Y CB 0.697 39.134 38.460 -0.038 0.000 1.052 323 Y HN -0.076 nan 8.280 nan 0.000 0.529 324 L N 0.335 121.783 121.223 0.376 0.000 2.595 324 L HA 0.246 4.562 4.340 -0.039 0.000 0.259 324 L C -1.539 175.463 176.870 0.219 0.000 1.033 324 L CA -0.199 54.810 54.840 0.283 0.000 0.901 324 L CB 0.837 43.066 42.059 0.283 0.000 1.151 324 L HN 0.118 nan 8.230 nan 0.000 0.453 325 W N 3.775 125.007 121.300 -0.114 0.000 2.799 325 W HA 0.474 5.100 4.660 -0.056 0.000 0.349 325 W C -1.335 175.093 176.519 -0.151 0.000 1.100 325 W CA -0.509 56.758 57.345 -0.131 0.000 1.174 325 W CB 2.226 31.581 29.460 -0.175 0.000 1.427 325 W HN 0.353 nan 8.180 nan 0.000 0.547 326 D N 3.168 123.072 120.400 -0.826 0.000 2.440 326 D HA 0.080 4.696 4.640 -0.039 0.000 0.252 326 D C 0.538 176.541 176.300 -0.494 0.000 1.180 326 D CA -0.104 53.594 54.000 -0.503 0.000 0.894 326 D CB 1.778 42.331 40.800 -0.411 0.000 1.111 326 D HN 0.520 nan 8.370 nan 0.000 0.544 327 Q N 2.630 122.370 119.800 -0.100 0.000 2.123 327 Q HA -0.156 4.160 4.340 -0.039 0.000 0.199 327 Q C 1.602 177.632 176.000 0.051 0.000 0.966 327 Q CA 1.091 56.966 55.803 0.120 0.000 0.845 327 Q CB 0.327 29.167 28.738 0.171 0.000 0.907 327 Q HN 0.621 nan 8.270 nan 0.000 0.439 328 Q N -0.021 119.775 119.800 -0.007 0.000 2.096 328 Q HA -0.205 4.111 4.340 -0.039 0.000 0.204 328 Q C 2.014 178.002 176.000 -0.021 0.000 0.982 328 Q CA 1.434 57.239 55.803 0.002 0.000 0.850 328 Q CB -0.035 28.699 28.738 -0.006 0.000 0.901 328 Q HN 0.409 nan 8.270 nan 0.000 0.422 329 L N -0.437 120.732 121.223 -0.089 0.000 2.131 329 L HA 0.023 4.339 4.340 -0.039 0.000 0.206 329 L C 1.410 178.214 176.870 -0.110 0.000 1.087 329 L CA 1.489 56.262 54.840 -0.112 0.000 0.767 329 L CB 0.235 42.188 42.059 -0.177 0.000 0.917 329 L HN 0.279 nan 8.230 nan 0.000 0.441 330 L N -1.810 119.328 121.223 -0.142 0.000 3.086 330 L HA 0.455 4.771 4.340 -0.039 0.000 0.274 330 L C 1.155 178.185 176.870 0.267 0.000 1.184 330 L CA 0.098 54.899 54.840 -0.066 0.000 1.002 330 L CB 0.079 41.840 42.059 -0.496 0.000 1.383 330 L HN 0.346 nan 8.230 nan 0.000 0.582 331 G N 0.857 109.825 108.800 0.280 0.000 2.547 331 G HA2 -0.339 3.597 3.960 -0.039 0.000 0.271 331 G HA3 -0.339 3.597 3.960 -0.039 0.000 0.271 331 G C -0.996 174.261 174.900 0.594 0.000 1.209 331 G CA 0.211 45.538 45.100 0.379 0.000 0.959 331 G HN 0.198 nan 8.290 nan 0.000 0.563 332 W N 3.187 124.633 121.300 0.244 0.000 2.162 332 W HA 0.545 5.178 4.660 -0.045 0.000 0.292 332 W C -2.030 174.516 176.519 0.044 0.000 0.998 332 W CA -1.900 55.503 57.345 0.096 0.000 1.570 332 W CB -0.253 29.230 29.460 0.038 0.000 1.644 332 W HN 0.673 nan 8.180 nan 0.000 0.360 333 P HA 0.269 nan 4.420 nan 0.000 0.272 333 P C 0.801 178.220 177.300 0.198 0.000 1.240 333 P CA 0.102 63.359 63.100 0.262 0.000 0.791 333 P CB 0.827 32.703 31.700 0.293 0.000 0.978 334 A N 0.886 123.775 122.820 0.116 0.000 1.972 334 A HA -0.136 4.161 4.320 -0.039 0.000 0.219 334 A C 2.092 179.699 177.584 0.039 0.000 1.169 334 A CA 1.717 53.784 52.037 0.051 0.000 0.635 334 A CB -1.356 17.658 19.000 0.024 0.000 0.810 334 A HN 0.400 nan 8.150 nan 0.000 0.446 335 V N -0.124 119.817 119.914 0.044 0.000 2.913 335 V HA 0.043 4.140 4.120 -0.039 0.000 0.260 335 V C 0.628 176.732 176.094 0.016 0.000 1.098 335 V CA 0.830 63.115 62.300 -0.024 0.000 1.121 335 V CB -0.405 31.409 31.823 -0.015 0.000 0.714 335 V HN 0.445 nan 8.190 nan 0.000 0.487 336 L N 0.920 122.165 121.223 0.037 0.000 2.259 336 L HA 0.399 4.715 4.340 -0.039 0.000 0.288 336 L C 1.383 178.381 176.870 0.214 0.000 1.051 336 L CA -0.163 54.682 54.840 0.009 0.000 0.824 336 L CB 0.891 42.724 42.059 -0.378 0.000 1.206 336 L HN 0.135 nan 8.230 nan 0.000 0.429 337 R N 1.633 122.227 120.500 0.157 0.000 2.153 337 R HA 0.080 4.396 4.340 -0.039 0.000 0.218 337 R C -0.016 176.433 176.300 0.247 0.000 1.072 337 R CA 0.807 57.015 56.100 0.181 0.000 0.990 337 R CB 0.213 30.562 30.300 0.081 0.000 0.889 337 R HN 0.517 nan 8.270 nan 0.000 0.452 338 K N 0.535 120.991 120.400 0.093 0.000 2.502 338 K HA 0.408 4.704 4.320 -0.039 0.000 0.257 338 K C -1.222 175.168 176.600 -0.350 0.000 0.938 338 K CA -0.594 55.675 56.287 -0.030 0.000 0.819 338 K CB 2.549 35.025 32.500 -0.040 0.000 1.333 338 K HN -0.122 nan 8.250 nan 0.000 0.434 339 L N 3.618 124.520 121.223 -0.535 0.000 2.295 339 L HA 0.446 4.762 4.340 -0.039 0.000 0.281 339 L C 0.891 177.569 176.870 -0.320 0.000 1.018 339 L CA -0.459 54.029 54.840 -0.588 0.000 0.841 339 L CB 1.132 42.692 42.059 -0.832 0.000 1.218 339 L HN 0.559 nan 8.230 nan 0.000 0.424 340 R N 2.597 122.954 120.500 -0.238 0.000 2.123 340 R HA 0.213 4.530 4.340 -0.039 0.000 0.209 340 R C -0.130 176.196 176.300 0.044 0.000 1.078 340 R CA 0.685 56.700 56.100 -0.142 0.000 1.028 340 R CB 0.604 30.730 30.300 -0.289 0.000 0.939 340 R HN 0.364 nan 8.270 nan 0.000 0.463 341 F N 1.976 121.831 119.950 -0.159 0.000 2.730 341 F HA 0.274 4.777 4.527 -0.040 0.000 0.335 341 F C -1.061 174.652 175.800 -0.145 0.000 1.212 341 F CA -0.754 57.093 58.000 -0.254 0.000 1.016 341 F CB 1.788 40.659 39.000 -0.215 0.000 1.290 341 F HN -0.112 nan 8.300 nan 0.000 0.495 342 T N 2.465 116.796 114.554 -0.371 0.000 2.907 342 T HA 0.802 5.129 4.350 -0.039 0.000 0.292 342 T C -0.250 174.230 174.700 -0.366 0.000 1.043 342 T CA -0.872 61.065 62.100 -0.272 0.000 1.003 342 T CB 1.734 70.534 68.868 -0.113 0.000 1.084 342 T HN 0.791 nan 8.240 nan 0.000 0.483 343 A N 1.682 124.328 122.820 -0.289 0.000 2.498 343 A HA 0.552 4.848 4.320 -0.039 0.000 0.239 343 A C 0.225 177.696 177.584 -0.188 0.000 1.068 343 A CA -0.501 51.374 52.037 -0.270 0.000 0.766 343 A CB -0.131 18.736 19.000 -0.222 0.000 1.003 343 A HN 0.875 nan 8.150 nan 0.000 0.497 344 V N 5.436 125.238 119.914 -0.187 0.000 2.383 344 V HA 0.263 4.359 4.120 -0.039 0.000 0.275 344 V C -2.016 174.047 176.094 -0.051 0.000 1.036 344 V CA -1.322 60.936 62.300 -0.070 0.000 0.889 344 V CB 1.106 32.946 31.823 0.028 0.000 0.985 344 V HN 0.817 nan 8.190 nan 0.000 0.459 345 P HA 0.165 nan 4.420 nan 0.000 0.264 345 P C -0.724 176.580 177.300 0.006 0.000 1.183 345 P CA 0.134 63.227 63.100 -0.012 0.000 0.763 345 P CB 0.231 31.936 31.700 0.008 0.000 0.807 346 K N 0.829 121.195 120.400 -0.057 0.000 2.536 346 K HA 0.473 4.769 4.320 -0.039 0.000 0.269 346 K C -1.021 175.523 176.600 -0.093 0.000 0.965 346 K CA -1.092 55.156 56.287 -0.066 0.000 0.860 346 K CB 1.246 33.704 32.500 -0.071 0.000 1.423 346 K HN 0.005 nan 8.250 nan 0.000 0.438 347 N N 1.302 119.982 118.700 -0.034 0.000 2.469 347 N HA 0.120 4.836 4.740 -0.039 0.000 0.239 347 N C 0.007 175.553 175.510 0.060 0.000 1.053 347 N CA 0.181 53.258 53.050 0.045 0.000 0.937 347 N CB 0.096 38.608 38.487 0.040 0.000 1.163 347 N HN 0.663 nan 8.380 nan 0.000 0.509 348 H N 1.549 120.668 119.070 0.082 0.000 2.252 348 H HA -0.157 4.376 4.556 -0.039 0.000 0.292 348 H C 1.497 176.898 175.328 0.123 0.000 1.082 348 H CA 2.168 58.286 56.048 0.117 0.000 1.229 348 H CB 0.214 30.045 29.762 0.115 0.000 1.353 348 H HN 0.610 nan 8.280 nan 0.000 0.488 349 Q N -0.252 119.685 119.800 0.229 0.000 2.172 349 Q HA -0.074 4.242 4.340 -0.039 0.000 0.200 349 Q C 2.437 178.508 176.000 0.119 0.000 0.964 349 Q CA 0.806 56.701 55.803 0.154 0.000 0.855 349 Q CB -0.015 28.792 28.738 0.115 0.000 0.918 349 Q HN 0.502 nan 8.270 nan 0.000 0.444 350 A N 0.246 123.126 122.820 0.100 0.000 1.858 350 A HA -0.085 4.211 4.320 -0.039 0.000 0.216 350 A C 1.500 179.127 177.584 0.071 0.000 1.190 350 A CA 0.947 53.025 52.037 0.068 0.000 0.617 350 A CB -0.804 18.222 19.000 0.043 0.000 0.827 350 A HN 0.282 nan 8.150 nan 0.000 0.443 351 V N 0.000 119.959 119.914 0.074 0.000 2.409 351 V HA 0.000 4.096 4.120 -0.039 0.000 0.244 351 V CA 0.000 62.347 62.300 0.078 0.000 1.235 351 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 351 V HN 0.000 nan 8.190 nan 0.000 0.556