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 2a8u_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVXXXXXX XXXXXXXXXX XXXXXERRFL SEVDYLVCVD DATA SEQUENCE VDMEFRDHVG VEILTPLFGT LHPSFYGSSR EAFTYERRPQ SQAYIPKDEG DATA SEQUENCE DFYYMGAFFG GSVQEVQRLT RACHQAMMVD QANGIEAVWH DESHLNKYLL DATA SEQUENCE RHKPTKVLSP EYLWDQQLLG WPAVLRKLRF TAVP 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 0.000 175.795 175.800 -0.008 0.000 0.967 62 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 62 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 63 M N 7.280 126.558 119.600 -0.536 0.000 2.149 63 M HA 0.500 4.980 4.480 0.000 0.000 0.342 63 M C -1.059 174.815 176.300 -0.710 0.000 1.068 63 M CA -0.685 54.327 55.300 -0.481 0.000 0.991 63 M CB 1.437 33.882 32.600 -0.258 0.000 1.596 63 M HN 0.377 nan 8.290 nan 0.000 0.439 64 V N 3.736 123.315 119.914 -0.557 0.000 3.139 64 V HA 0.115 4.235 4.120 0.000 0.000 0.307 64 V C 0.852 176.803 176.094 -0.238 0.000 1.095 64 V CA -0.318 61.738 62.300 -0.406 0.000 1.160 64 V CB 0.750 32.459 31.823 -0.190 0.000 1.003 64 V HN 0.989 nan 8.190 nan 0.000 0.489 65 S N 3.365 118.978 115.700 -0.144 0.000 2.580 65 S HA 0.537 5.007 4.470 0.000 0.000 0.274 65 S C -0.446 174.127 174.600 -0.046 0.000 1.329 65 S CA -0.761 57.393 58.200 -0.077 0.000 1.036 65 S CB 0.414 63.595 63.200 -0.033 0.000 0.919 65 S HN 0.467 nan 8.310 nan 0.000 0.515 66 L N 3.019 124.226 121.223 -0.026 0.000 2.452 66 L HA 0.396 4.736 4.340 0.000 0.000 0.267 66 L C -1.367 175.512 176.870 0.014 0.000 1.188 66 L CA -1.616 53.224 54.840 -0.001 0.000 0.821 66 L CB -0.008 42.063 42.059 0.019 0.000 1.102 66 L HN 0.635 nan 8.230 nan 0.000 0.470 67 P HA 0.172 nan 4.420 nan 0.000 0.281 67 P C -1.041 176.281 177.300 0.038 0.000 1.281 67 P CA -0.926 62.189 63.100 0.025 0.000 0.811 67 P CB 0.717 32.431 31.700 0.023 0.000 1.154 68 R N 1.143 121.659 120.500 0.027 0.000 2.538 68 R HA 0.229 4.569 4.340 0.000 0.000 0.282 68 R C -0.555 175.769 176.300 0.040 0.000 1.009 68 R CA 0.504 56.617 56.100 0.022 0.000 1.063 68 R CB -0.142 30.161 30.300 0.005 0.000 0.945 68 R HN 0.465 nan 8.270 nan 0.000 0.414 69 M N 4.189 123.818 119.600 0.050 0.000 2.446 69 M HA 0.296 4.776 4.480 0.000 0.000 0.294 69 M C -1.320 174.960 176.300 -0.033 0.000 1.158 69 M CA -1.074 54.288 55.300 0.104 0.000 0.899 69 M CB 2.703 35.480 32.600 0.296 0.000 1.687 69 M HN 0.276 nan 8.290 nan 0.000 0.455 70 V N 3.850 123.760 119.914 -0.007 0.000 2.357 70 V HA 0.618 4.739 4.120 0.000 0.000 0.284 70 V C -1.260 174.823 176.094 -0.019 0.000 1.018 70 V CA -0.441 61.783 62.300 -0.125 0.000 0.841 70 V CB 0.747 32.535 31.823 -0.058 0.000 0.991 70 V HN 0.815 nan 8.190 nan 0.000 0.437 71 Y N 3.470 123.770 120.300 0.000 0.000 2.656 71 Y HA 0.810 5.360 4.550 0.000 0.000 0.334 71 Y C -2.968 172.930 175.900 -0.004 0.000 1.179 71 Y CA -3.355 54.744 58.100 -0.002 0.000 1.050 71 Y CB 0.092 38.553 38.460 0.001 0.000 1.308 71 Y HN 0.412 nan 8.280 nan 0.000 0.456 72 P HA 0.063 nan 4.420 nan 0.000 0.264 72 P C -0.877 176.533 177.300 0.182 0.000 1.193 72 P CA -0.139 63.038 63.100 0.129 0.000 0.763 72 P CB 0.610 32.367 31.700 0.094 0.000 0.810 73 Q N 4.751 124.597 119.800 0.076 0.000 2.313 73 Q HA 0.123 4.464 4.340 0.000 0.000 0.266 73 Q C -1.894 174.159 176.000 0.088 0.000 0.989 73 Q CA -1.628 54.222 55.803 0.079 0.000 0.890 73 Q CB 0.329 29.078 28.738 0.019 0.000 1.200 73 Q HN 0.337 nan 8.270 nan 0.000 0.396 74 P HA 0.098 nan 4.420 nan 0.000 0.271 74 P C -1.251 176.075 177.300 0.043 0.000 1.218 74 P CA -0.071 63.070 63.100 0.069 0.000 0.780 74 P CB 0.651 32.395 31.700 0.073 0.000 0.901 75 K N 2.503 122.920 120.400 0.028 0.000 2.334 75 K HA 0.177 4.497 4.320 0.000 0.000 0.265 75 K C 1.265 177.874 176.600 0.015 0.000 1.039 75 K CA -0.813 55.485 56.287 0.018 0.000 0.920 75 K CB 1.096 33.602 32.500 0.010 0.000 1.160 75 K HN 0.100 nan 8.250 nan 0.000 0.451 76 V N 2.455 122.379 119.914 0.016 0.000 2.380 76 V HA -0.235 3.885 4.120 0.000 0.000 0.251 76 V C 1.645 177.745 176.094 0.009 0.000 1.063 76 V CA 1.701 64.010 62.300 0.014 0.000 1.055 76 V CB -0.385 31.447 31.823 0.015 0.000 0.657 76 V HN 0.581 nan 8.190 nan 0.000 0.455 77 L N -0.590 120.637 121.223 0.006 0.000 2.653 77 L HA 0.177 4.517 4.340 0.000 0.000 0.231 77 L C 0.249 177.119 176.870 -0.001 0.000 1.153 77 L CA 0.178 55.020 54.840 0.003 0.000 0.933 77 L CB -0.123 41.937 42.059 0.002 0.000 1.175 77 L HN 0.210 nan 8.230 nan 0.000 0.473 78 T N 2.064 116.618 114.554 -0.001 0.000 2.934 78 T HA 0.301 4.651 4.350 0.000 0.000 0.328 78 T C -2.295 172.400 174.700 -0.008 0.000 1.068 78 T CA -1.073 61.023 62.100 -0.006 0.000 1.018 78 T CB 1.489 70.354 68.868 -0.006 0.000 1.009 78 T HN -0.038 nan 8.240 nan 0.000 0.471 79 P HA 0.045 nan 4.420 nan 0.000 0.266 79 P C 1.173 178.458 177.300 -0.024 0.000 1.195 79 P CA -0.296 62.794 63.100 -0.017 0.000 0.768 79 P CB 0.742 32.429 31.700 -0.022 0.000 0.838 80 C N 4.569 123.856 119.300 -0.021 0.000 2.418 80 C HA -0.069 4.391 4.460 0.000 0.000 0.280 80 C C 1.056 176.014 174.990 -0.053 0.000 1.223 80 C CA 0.873 59.875 59.018 -0.026 0.000 1.736 80 C CB -0.774 26.962 27.740 -0.007 0.000 2.056 80 C HN 0.521 nan 8.230 nan 0.000 0.459 81 R N 0.072 120.527 120.500 -0.074 0.000 2.621 81 R HA 0.318 4.658 4.340 0.000 0.000 0.292 81 R C 0.082 176.312 176.300 -0.116 0.000 0.969 81 R CA -0.377 55.648 56.100 -0.125 0.000 0.887 81 R CB 1.170 31.340 30.300 -0.216 0.000 1.180 81 R HN 0.511 nan 8.270 nan 0.000 0.450 82 K N 0.536 120.870 120.400 -0.110 0.000 2.358 82 K HA 0.020 4.340 4.320 0.000 0.000 0.200 82 K C 0.389 176.928 176.600 -0.101 0.000 1.030 82 K CA 0.295 56.531 56.287 -0.086 0.000 1.097 82 K CB 0.637 33.101 32.500 -0.061 0.000 0.862 82 K HN 0.500 nan 8.250 nan 0.000 0.534 83 D N 0.559 120.868 120.400 -0.152 0.000 2.367 83 D HA -0.031 4.609 4.640 0.000 0.000 0.207 83 D C 0.729 176.895 176.300 -0.222 0.000 1.034 83 D CA 0.139 54.042 54.000 -0.161 0.000 0.861 83 D CB 0.196 40.897 40.800 -0.164 0.000 0.943 83 D HN 0.009 nan 8.370 nan 0.000 0.515 84 V N -2.472 117.247 119.914 -0.325 0.000 3.159 84 V HA 0.533 4.653 4.120 0.000 0.000 0.308 84 V C -0.846 175.120 176.094 -0.212 0.000 1.190 84 V CA -1.521 60.543 62.300 -0.393 0.000 1.037 84 V CB 2.079 33.225 31.823 -1.128 0.000 1.060 84 V HN -0.020 nan 8.190 nan 0.000 0.437 85 L N 3.086 124.302 121.223 -0.011 0.000 2.361 85 L HA 0.542 4.882 4.340 0.000 0.000 0.278 85 L C 0.876 177.862 176.870 0.193 0.000 1.113 85 L CA 0.725 55.627 54.840 0.103 0.000 0.849 85 L CB 1.472 43.648 42.059 0.196 0.000 1.155 85 L HN 0.887 nan 8.230 nan 0.000 0.452 86 V N 3.468 123.457 119.914 0.125 0.000 3.578 86 V HA 0.396 4.516 4.120 0.000 0.000 0.290 86 V C 0.172 176.338 176.094 0.119 0.000 1.376 86 V CA 0.176 62.593 62.300 0.195 0.000 1.083 86 V CB 0.282 32.184 31.823 0.132 0.000 0.911 86 V HN 0.486 nan 8.190 nan 0.000 0.433 87 V N 1.257 121.208 119.914 0.061 0.000 2.891 87 V HA 0.648 4.768 4.120 0.000 0.000 0.304 87 V C 0.163 176.210 176.094 -0.079 0.000 1.171 87 V CA 0.477 62.767 62.300 -0.017 0.000 0.943 87 V CB 2.397 34.212 31.823 -0.014 0.000 1.037 87 V HN 0.666 nan 8.190 nan 0.000 0.427 88 T N 3.768 118.169 114.554 -0.254 0.000 2.816 88 T HA 0.454 4.805 4.350 0.000 0.000 0.282 88 T C -1.944 172.504 174.700 -0.419 0.000 0.993 88 T CA -1.206 60.606 62.100 -0.480 0.000 0.994 88 T CB 1.247 69.318 68.868 -1.329 0.000 1.025 88 T HN 0.520 nan 8.240 nan 0.000 0.529 89 P HA 0.081 nan 4.420 nan 0.000 0.228 89 P C 0.268 177.636 177.300 0.113 0.000 1.151 89 P CA 0.596 63.683 63.100 -0.022 0.000 0.770 89 P CB -0.167 31.604 31.700 0.118 0.000 0.786 90 W N -1.770 119.593 121.300 0.105 0.000 3.067 90 W HA 0.506 5.166 4.660 0.000 0.000 0.417 90 W C -0.354 176.216 176.519 0.085 0.000 1.029 90 W CA -0.598 56.796 57.345 0.083 0.000 1.992 90 W CB -0.987 28.521 29.460 0.081 0.000 1.122 90 W HN -0.331 nan 8.180 nan 0.000 0.681 91 L N 0.669 121.863 121.223 -0.048 0.000 3.717 91 L HA -0.256 4.084 4.340 0.000 0.000 0.411 91 L C 0.511 177.364 176.870 -0.028 0.000 1.233 91 L CA 0.625 55.449 54.840 -0.026 0.000 0.917 91 L CB -2.125 39.968 42.059 0.057 0.000 1.902 91 L HN 0.418 nan 8.230 nan 0.000 0.894 92 A N -0.476 122.237 122.820 -0.178 0.000 2.292 92 A HA 0.787 5.107 4.320 0.000 0.000 0.319 92 A C -2.201 175.336 177.584 -0.079 0.000 1.206 92 A CA -1.445 50.563 52.037 -0.049 0.000 0.835 92 A CB 0.723 19.759 19.000 0.059 0.000 1.164 92 A HN 0.010 nan 8.150 nan 0.000 0.505 93 P HA 0.237 nan 4.420 nan 0.000 0.269 93 P C -0.776 176.501 177.300 -0.038 0.000 1.209 93 P CA 0.273 63.366 63.100 -0.011 0.000 0.776 93 P CB 0.484 32.187 31.700 0.004 0.000 0.876 94 I N 2.457 123.027 120.570 -0.000 0.000 2.330 94 I HA 0.157 4.327 4.170 0.000 0.000 0.289 94 I C -0.217 175.879 176.117 -0.034 0.000 1.001 94 I CA -1.052 60.210 61.300 -0.063 0.000 1.193 94 I CB 1.446 39.467 38.000 0.034 0.000 1.345 94 I HN -0.031 nan 8.210 nan 0.000 0.461 95 V N 6.363 126.150 119.914 -0.212 0.000 2.397 95 V HA 0.061 4.182 4.120 0.000 0.000 0.262 95 V C -0.586 175.467 176.094 -0.068 0.000 1.047 95 V CA -0.000 62.233 62.300 -0.112 0.000 1.003 95 V CB -0.816 30.814 31.823 -0.321 0.000 1.037 95 V HN 0.566 nan 8.190 nan 0.000 0.480 96 W N 1.994 123.414 121.300 0.200 0.000 2.864 96 W HA 0.579 5.240 4.660 0.000 0.000 0.343 96 W C 0.137 176.756 176.519 0.166 0.000 1.109 96 W CA -1.027 56.415 57.345 0.161 0.000 1.192 96 W CB 1.129 30.620 29.460 0.051 0.000 1.426 96 W HN 0.416 nan 8.180 nan 0.000 0.529 97 E N 0.676 121.074 120.200 0.330 0.000 2.415 97 E HA 0.376 4.726 4.350 0.000 0.000 0.263 97 E C 1.019 177.586 176.600 -0.056 0.000 0.995 97 E CA 1.879 58.300 56.400 0.035 0.000 0.915 97 E CB 0.454 30.169 29.700 0.025 0.000 0.951 97 E HN 0.682 nan 8.360 nan 0.000 0.449 98 G N 2.818 111.453 108.800 -0.275 0.000 2.213 98 G HA2 -0.317 3.643 3.960 0.000 0.000 0.226 98 G HA3 -0.317 3.643 3.960 0.000 0.000 0.226 98 G C 0.975 175.790 174.900 -0.142 0.000 0.992 98 G CA 0.706 45.691 45.100 -0.191 0.000 0.632 98 G HN 0.819 nan 8.290 nan 0.000 0.511 99 T N -1.195 113.316 114.554 -0.072 0.000 3.057 99 T HA 0.542 4.892 4.350 0.000 0.000 0.254 99 T C 0.718 175.489 174.700 0.118 0.000 1.094 99 T CA 0.998 63.144 62.100 0.077 0.000 1.088 99 T CB -0.161 68.849 68.868 0.237 0.000 0.934 99 T HN 1.341 nan 8.240 nan 0.000 0.497 100 F N 0.140 120.094 119.950 0.007 0.000 2.576 100 F HA 0.686 5.213 4.527 0.000 0.000 0.313 100 F C -0.786 174.981 175.800 -0.055 0.000 1.078 100 F CA -2.046 55.940 58.000 -0.024 0.000 0.921 100 F CB 1.150 40.138 39.000 -0.019 0.000 1.232 100 F HN -0.097 nan 8.300 nan 0.000 0.459 101 N N 2.850 121.601 118.700 0.084 0.000 2.485 101 N HA 0.270 5.010 4.740 0.000 0.000 0.243 101 N C 0.574 176.140 175.510 0.093 0.000 0.987 101 N CA -0.543 52.486 53.050 -0.034 0.000 0.940 101 N CB 0.942 39.320 38.487 -0.183 0.000 1.122 101 N HN 0.836 nan 8.380 nan 0.000 0.509 102 I N 3.280 123.939 120.570 0.147 0.000 2.567 102 I HA -0.178 3.993 4.170 0.000 0.000 0.257 102 I C 1.132 177.294 176.117 0.075 0.000 1.184 102 I CA 1.331 62.733 61.300 0.168 0.000 1.451 102 I CB -0.107 37.947 38.000 0.091 0.000 1.089 102 I HN 0.668 nan 8.210 nan 0.000 0.441 103 D N 0.309 120.722 120.400 0.021 0.000 2.117 103 D HA -0.128 4.512 4.640 0.000 0.000 0.198 103 D C 2.329 178.638 176.300 0.015 0.000 0.982 103 D CA 1.540 55.551 54.000 0.019 0.000 0.828 103 D CB -0.131 40.674 40.800 0.007 0.000 0.967 103 D HN 0.379 nan 8.370 nan 0.000 0.464 104 I N 0.707 121.249 120.570 -0.046 0.000 2.179 104 I HA -0.226 3.944 4.170 0.000 0.000 0.242 104 I C 2.458 178.598 176.117 0.038 0.000 1.088 104 I CA 0.721 61.992 61.300 -0.049 0.000 1.357 104 I CB -0.219 37.683 38.000 -0.162 0.000 1.051 104 I HN -0.040 nan 8.210 nan 0.000 0.409 105 L N 0.416 121.685 121.223 0.077 0.000 2.046 105 L HA -0.219 4.121 4.340 0.000 0.000 0.208 105 L C 2.350 179.375 176.870 0.260 0.000 1.077 105 L CA 1.206 56.150 54.840 0.172 0.000 0.747 105 L CB -0.829 41.296 42.059 0.111 0.000 0.896 105 L HN 0.324 nan 8.230 nan 0.000 0.432 106 N N -0.172 118.642 118.700 0.191 0.000 2.104 106 N HA -0.181 4.559 4.740 0.000 0.000 0.190 106 N C 1.802 177.460 175.510 0.248 0.000 1.024 106 N CA 1.108 54.321 53.050 0.271 0.000 0.853 106 N CB -0.137 38.463 38.487 0.189 0.000 1.008 106 N HN 0.322 nan 8.380 nan 0.000 0.424 107 E N 1.260 121.544 120.200 0.139 0.000 2.051 107 E HA -0.167 4.183 4.350 0.000 0.000 0.192 107 E C 1.955 178.602 176.600 0.078 0.000 0.991 107 E CA 0.934 57.386 56.400 0.087 0.000 0.799 107 E CB -0.216 29.515 29.700 0.052 0.000 0.748 107 E HN 0.525 nan 8.360 nan 0.000 0.449 108 Q N -0.552 119.286 119.800 0.064 0.000 2.061 108 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 108 Q C 2.144 178.084 176.000 -0.101 0.000 0.984 108 Q CA 1.497 57.265 55.803 -0.059 0.000 0.846 108 Q CB -0.249 28.404 28.738 -0.141 0.000 0.902 108 Q HN 0.243 nan 8.270 nan 0.000 0.421 109 F N 0.031 120.004 119.950 0.037 0.000 2.293 109 F HA -0.054 4.473 4.527 0.000 0.000 0.297 109 F C 2.396 178.277 175.800 0.134 0.000 1.089 109 F CA 0.596 58.630 58.000 0.056 0.000 1.377 109 F CB 0.073 39.037 39.000 -0.060 0.000 1.051 109 F HN -0.079 nan 8.300 nan 0.000 0.511 110 R N 0.439 121.134 120.500 0.324 0.000 2.092 110 R HA -0.023 4.317 4.340 0.000 0.000 0.231 110 R C 2.179 178.535 176.300 0.093 0.000 1.119 110 R CA 0.851 57.060 56.100 0.182 0.000 0.970 110 R CB -1.088 29.244 30.300 0.054 0.000 0.864 110 R HN 0.338 nan 8.270 nan 0.000 0.440 111 L N 1.034 122.290 121.223 0.055 0.000 2.353 111 L HA -0.150 4.190 4.340 0.000 0.000 0.220 111 L C 1.584 178.456 176.870 0.003 0.000 1.133 111 L CA 1.020 55.865 54.840 0.008 0.000 0.798 111 L CB -0.175 41.865 42.059 -0.032 0.000 0.922 111 L HN 0.067 nan 8.230 nan 0.000 0.445 112 Q N -0.733 119.082 119.800 0.025 0.000 2.282 112 Q HA 0.036 4.377 4.340 0.000 0.000 0.206 112 Q C 0.178 176.226 176.000 0.080 0.000 0.878 112 Q CA -0.111 55.709 55.803 0.029 0.000 0.944 112 Q CB 0.009 28.747 28.738 0.001 0.000 1.100 112 Q HN 0.328 nan 8.270 nan 0.000 0.509 113 N N 1.385 120.144 118.700 0.099 0.000 2.714 113 N HA -0.139 4.601 4.740 0.000 0.000 0.252 113 N C -1.168 174.428 175.510 0.144 0.000 1.014 113 N CA 0.749 53.864 53.050 0.107 0.000 0.735 113 N CB -0.995 37.534 38.487 0.071 0.000 0.924 113 N HN 0.048 nan 8.380 nan 0.000 0.540 114 T N 1.161 115.844 114.554 0.216 0.000 2.902 114 T HA 0.160 4.510 4.350 0.000 0.000 0.301 114 T C 0.418 175.242 174.700 0.207 0.000 1.012 114 T CA 0.400 62.656 62.100 0.260 0.000 1.151 114 T CB 0.600 69.707 68.868 0.399 0.000 0.946 114 T HN 0.233 nan 8.240 nan 0.000 0.542 115 T N 4.145 118.813 114.554 0.191 0.000 2.792 115 T HA 0.543 4.893 4.350 0.000 0.000 0.280 115 T C -0.165 174.645 174.700 0.183 0.000 0.990 115 T CA -0.540 61.654 62.100 0.156 0.000 0.960 115 T CB 0.502 69.458 68.868 0.147 0.000 0.939 115 T HN 0.301 nan 8.240 nan 0.000 0.439 116 I N 2.567 123.216 120.570 0.132 0.000 2.354 116 I HA 0.538 4.708 4.170 0.000 0.000 0.292 116 I C 0.868 177.095 176.117 0.183 0.000 0.989 116 I CA -0.346 61.045 61.300 0.151 0.000 1.188 116 I CB 1.531 39.543 38.000 0.019 0.000 1.342 116 I HN 0.695 nan 8.210 nan 0.000 0.457 117 G N 5.839 114.767 108.800 0.213 0.000 2.332 117 G HA2 0.592 4.552 3.960 0.000 0.000 0.310 117 G HA3 0.592 4.552 3.960 0.000 0.000 0.310 117 G C -1.308 173.716 174.900 0.208 0.000 1.123 117 G CA -0.377 44.886 45.100 0.273 0.000 0.873 117 G HN 0.454 nan 8.290 nan 0.000 0.460 118 L N 2.930 124.281 121.223 0.212 0.000 2.319 118 L HA 0.637 4.978 4.340 0.000 0.000 0.281 118 L C 0.501 177.512 176.870 0.234 0.000 1.005 118 L CA -0.539 54.378 54.840 0.129 0.000 0.828 118 L CB 1.702 43.730 42.059 -0.051 0.000 1.227 118 L HN 0.585 nan 8.230 nan 0.000 0.415 119 T N 2.865 117.513 114.554 0.157 0.000 2.824 119 T HA 0.797 5.147 4.350 0.000 0.000 0.280 119 T C -0.337 174.471 174.700 0.181 0.000 0.995 119 T CA -0.435 61.801 62.100 0.227 0.000 1.009 119 T CB 1.416 70.421 68.868 0.228 0.000 0.955 119 T HN 0.787 nan 8.240 nan 0.000 0.452 120 V N 0.067 120.076 119.914 0.159 0.000 2.971 120 V HA 0.829 4.949 4.120 0.000 0.000 0.309 120 V C -1.539 174.612 176.094 0.094 0.000 1.130 120 V CA -1.399 60.945 62.300 0.073 0.000 0.964 120 V CB 1.515 33.182 31.823 -0.260 0.000 1.029 120 V HN 0.805 nan 8.190 nan 0.000 0.427 121 F N 2.286 122.250 119.950 0.024 0.000 2.436 121 F HA 0.880 5.407 4.527 0.000 0.000 0.340 121 F C 0.600 176.400 175.800 -0.000 0.000 1.113 121 F CA -0.365 57.673 58.000 0.062 0.000 1.022 121 F CB 2.206 41.200 39.000 -0.011 0.000 1.128 121 F HN 0.923 nan 8.300 nan 0.000 0.466 122 A N 5.440 128.360 122.820 0.165 0.000 2.702 122 A HA 0.690 5.010 4.320 0.000 0.000 0.305 122 A C -1.136 176.548 177.584 0.167 0.000 1.213 122 A CA -0.427 51.708 52.037 0.163 0.000 0.745 122 A CB -0.088 18.981 19.000 0.114 0.000 1.161 122 A HN 0.493 nan 8.150 nan 0.000 0.445 123 I N 1.603 122.274 120.570 0.170 0.000 2.525 123 I HA 0.452 4.623 4.170 0.000 0.000 0.301 123 I C 0.897 177.132 176.117 0.196 0.000 0.992 123 I CA -0.310 61.076 61.300 0.144 0.000 1.162 123 I CB 1.364 39.420 38.000 0.092 0.000 1.332 123 I HN 0.991 nan 8.210 nan 0.000 0.458 124 K N 3.625 124.115 120.400 0.149 0.000 1.844 124 K HA -0.352 3.968 4.320 0.000 0.000 0.160 124 K C 0.903 177.603 176.600 0.166 0.000 1.448 124 K CA 2.354 58.730 56.287 0.148 0.000 0.446 124 K CB -0.469 32.130 32.500 0.166 0.000 0.635 124 K HN 0.733 nan 8.250 nan 0.000 0.848 125 K N 0.266 120.769 120.400 0.172 0.000 2.555 125 K HA -0.032 4.288 4.320 0.000 0.000 0.193 125 K C 1.598 178.240 176.600 0.070 0.000 1.032 125 K CA 1.850 58.182 56.287 0.075 0.000 1.004 125 K CB -0.315 32.186 32.500 0.002 0.000 0.804 125 K HN 0.482 nan 8.250 nan 0.000 0.496 126 Y N 0.907 121.305 120.300 0.164 0.000 2.616 126 Y HA -0.074 4.476 4.550 0.000 0.000 0.296 126 Y C 1.899 177.945 175.900 0.244 0.000 1.154 126 Y CA 0.464 58.758 58.100 0.323 0.000 1.325 126 Y CB 0.072 38.667 38.460 0.225 0.000 1.007 126 Y HN 0.081 nan 8.280 nan 0.000 0.542 127 V N -2.955 117.087 119.914 0.213 0.000 2.759 127 V HA -0.155 3.966 4.120 0.000 0.000 0.256 127 V C 2.139 178.261 176.094 0.046 0.000 1.080 127 V CA 1.394 63.765 62.300 0.119 0.000 1.101 127 V CB -1.152 30.712 31.823 0.069 0.000 0.698 127 V HN 0.285 nan 8.190 nan 0.000 0.477 128 A N -0.236 122.548 122.820 -0.059 0.000 2.121 128 A HA 0.100 4.420 4.320 0.000 0.000 0.218 128 A C 1.804 179.227 177.584 -0.269 0.000 1.154 128 A CA 1.428 53.333 52.037 -0.221 0.000 0.679 128 A CB -0.822 17.943 19.000 -0.393 0.000 0.795 128 A HN 0.607 nan 8.150 nan 0.000 0.458 129 F N -0.741 119.205 119.950 -0.006 0.000 2.754 129 F HA 0.178 4.705 4.527 0.000 0.000 0.297 129 F C 1.757 177.604 175.800 0.078 0.000 1.122 129 F CA 0.100 58.116 58.000 0.025 0.000 1.400 129 F CB -0.137 38.876 39.000 0.023 0.000 1.117 129 F HN 0.091 nan 8.300 nan 0.000 0.587 130 L N 0.267 121.611 121.223 0.200 0.000 2.042 130 L HA -0.262 4.079 4.340 0.000 0.000 0.210 130 L C 2.591 179.561 176.870 0.167 0.000 1.076 130 L CA 1.556 56.492 54.840 0.160 0.000 0.749 130 L CB -0.549 41.553 42.059 0.073 0.000 0.893 130 L HN 0.093 nan 8.230 nan 0.000 0.432 131 K N 0.266 120.726 120.400 0.099 0.000 2.009 131 K HA -0.262 4.058 4.320 0.000 0.000 0.210 131 K C 2.146 178.809 176.600 0.105 0.000 1.049 131 K CA 1.776 58.104 56.287 0.070 0.000 0.929 131 K CB -0.222 32.296 32.500 0.030 0.000 0.714 131 K HN 0.064 nan 8.250 nan 0.000 0.440 132 L N 0.597 121.903 121.223 0.138 0.000 2.056 132 L HA -0.081 4.259 4.340 0.000 0.000 0.207 132 L C 2.033 179.032 176.870 0.215 0.000 1.078 132 L CA 1.508 56.440 54.840 0.154 0.000 0.749 132 L CB -0.645 41.509 42.059 0.158 0.000 0.901 132 L HN 0.281 nan 8.230 nan 0.000 0.433 133 F N -0.355 119.680 119.950 0.142 0.000 2.069 133 F HA -0.249 4.278 4.527 0.000 0.000 0.298 133 F C 2.057 177.959 175.800 0.170 0.000 1.113 133 F CA 2.022 60.138 58.000 0.193 0.000 1.214 133 F CB -0.254 38.845 39.000 0.165 0.000 0.978 133 F HN 0.031 nan 8.300 nan 0.000 0.474 134 L N -0.064 121.290 121.223 0.218 0.000 2.056 134 L HA -0.174 4.166 4.340 0.000 0.000 0.207 134 L C 2.398 179.214 176.870 -0.091 0.000 1.078 134 L CA 1.547 56.350 54.840 -0.061 0.000 0.749 134 L CB -0.811 41.172 42.059 -0.127 0.000 0.901 134 L HN 0.192 nan 8.230 nan 0.000 0.433 135 E N -0.208 119.987 120.200 -0.009 0.000 2.077 135 E HA -0.206 4.144 4.350 0.000 0.000 0.193 135 E C 2.148 178.750 176.600 0.004 0.000 0.989 135 E CA 1.935 58.333 56.400 -0.004 0.000 0.800 135 E CB -0.074 29.640 29.700 0.022 0.000 0.746 135 E HN 0.596 nan 8.360 nan 0.000 0.452 136 T N -1.206 113.384 114.554 0.060 0.000 2.985 136 T HA 0.081 4.431 4.350 0.000 0.000 0.266 136 T C 2.043 176.774 174.700 0.052 0.000 1.076 136 T CA 0.746 62.933 62.100 0.146 0.000 1.135 136 T CB -0.020 69.027 68.868 0.300 0.000 0.890 136 T HN 0.130 nan 8.240 nan 0.000 0.480 137 A N 1.906 124.646 122.820 -0.132 0.000 1.930 137 A HA -0.057 4.263 4.320 0.000 0.000 0.217 137 A C 2.429 179.896 177.584 -0.195 0.000 1.175 137 A CA 1.196 52.919 52.037 -0.523 0.000 0.627 137 A CB -0.512 18.206 19.000 -0.469 0.000 0.815 137 A HN 0.394 nan 8.150 nan 0.000 0.443 138 E N 0.218 120.378 120.200 -0.067 0.000 2.204 138 E HA -0.149 4.201 4.350 0.000 0.000 0.195 138 E C 1.758 178.295 176.600 -0.106 0.000 0.990 138 E CA 1.197 57.583 56.400 -0.023 0.000 0.821 138 E CB -0.165 29.527 29.700 -0.013 0.000 0.750 138 E HN 0.683 nan 8.360 nan 0.000 0.477 139 K N -0.788 119.499 120.400 -0.190 0.000 2.262 139 K HA 0.022 4.342 4.320 0.000 0.000 0.200 139 K C 1.495 177.779 176.600 -0.527 0.000 1.049 139 K CA 0.605 56.671 56.287 -0.369 0.000 0.979 139 K CB 0.319 32.522 32.500 -0.496 0.000 0.773 139 K HN 0.171 nan 8.250 nan 0.000 0.474 140 H N -2.020 116.992 119.070 -0.096 0.000 3.457 140 H HA 0.104 4.660 4.556 0.000 0.000 0.255 140 H C -0.575 174.598 175.328 -0.259 0.000 1.082 140 H CA -0.300 55.682 56.048 -0.111 0.000 1.189 140 H CB 0.431 30.199 29.762 0.011 0.000 1.511 140 H HN -0.026 nan 8.280 nan 0.000 0.527 141 F N 3.550 123.201 119.950 -0.498 0.000 2.390 141 F HA 0.251 4.778 4.527 0.000 0.000 0.361 141 F C 0.728 176.316 175.800 -0.354 0.000 1.124 141 F CA -0.683 56.964 58.000 -0.589 0.000 1.149 141 F CB 0.438 38.865 39.000 -0.954 0.000 1.160 141 F HN -0.047 nan 8.300 nan 0.000 0.501 142 M N 4.797 123.871 119.600 -0.875 0.000 2.393 142 M HA -0.189 4.291 4.480 0.000 0.000 0.201 142 M C -0.483 175.689 176.300 -0.214 0.000 0.403 142 M CA 0.352 55.265 55.300 -0.645 0.000 0.471 142 M CB -2.885 29.168 32.600 -0.912 0.000 1.669 142 M HN 0.163 nan 8.290 nan 0.000 0.864 143 V N 0.412 120.239 119.914 -0.145 0.000 2.540 143 V HA 0.363 4.483 4.120 0.000 0.000 0.297 143 V C 1.696 177.768 176.094 -0.038 0.000 1.024 143 V CA 1.532 63.792 62.300 -0.067 0.000 1.105 143 V CB 0.698 32.491 31.823 -0.049 0.000 0.938 143 V HN 0.939 nan 8.190 nan 0.000 0.482 144 G N 3.732 112.474 108.800 -0.096 0.000 2.238 144 G HA2 -0.172 3.789 3.960 0.000 0.000 0.217 144 G HA3 -0.172 3.789 3.960 0.000 0.000 0.217 144 G C -0.061 174.614 174.900 -0.375 0.000 0.996 144 G CA 0.108 45.078 45.100 -0.216 0.000 0.632 144 G HN 0.793 nan 8.290 nan 0.000 0.503 145 H N -0.092 118.919 119.070 -0.098 0.000 2.676 145 H HA 0.753 5.309 4.556 0.000 0.000 0.352 145 H C 0.548 175.825 175.328 -0.086 0.000 1.193 145 H CA -0.756 55.239 56.048 -0.088 0.000 1.243 145 H CB 0.721 30.403 29.762 -0.134 0.000 1.751 145 H HN 0.187 nan 8.280 nan 0.000 0.567 146 R N 0.918 121.466 120.500 0.080 0.000 2.347 146 R HA 0.352 4.692 4.340 0.000 0.000 0.304 146 R C -1.014 175.289 176.300 0.005 0.000 1.072 146 R CA -0.240 55.876 56.100 0.027 0.000 0.980 146 R CB 0.438 30.768 30.300 0.051 0.000 0.986 146 R HN 0.197 nan 8.270 nan 0.000 0.448 147 V N 3.000 122.879 119.914 -0.058 0.000 2.656 147 V HA 0.224 4.344 4.120 0.000 0.000 0.307 147 V C -0.791 175.207 176.094 -0.159 0.000 1.051 147 V CA -0.775 61.452 62.300 -0.122 0.000 0.893 147 V CB 1.823 33.495 31.823 -0.252 0.000 0.999 147 V HN 0.779 nan 8.190 nan 0.000 0.426 148 H N 3.591 122.529 119.070 -0.219 0.000 2.800 148 H HA 0.541 5.097 4.556 0.000 0.000 0.322 148 H C -1.424 173.676 175.328 -0.380 0.000 0.979 148 H CA -0.571 55.304 56.048 -0.287 0.000 1.277 148 H CB 0.902 30.545 29.762 -0.198 0.000 1.484 148 H HN 0.628 nan 8.280 nan 0.000 0.512 149 Y N 3.865 124.164 120.300 -0.003 0.000 2.304 149 Y HA 0.160 4.710 4.550 0.000 0.000 0.328 149 Y C -0.663 175.098 175.900 -0.232 0.000 1.123 149 Y CA -0.342 57.739 58.100 -0.033 0.000 1.218 149 Y CB 0.703 39.168 38.460 0.009 0.000 1.207 149 Y HN 0.564 nan 8.280 nan 0.000 0.495 150 Y N 1.523 121.921 120.300 0.163 0.000 2.338 150 Y HA 0.478 5.028 4.550 0.000 0.000 0.328 150 Y C -0.770 174.973 175.900 -0.262 0.000 0.965 150 Y CA -1.102 56.936 58.100 -0.104 0.000 1.208 150 Y CB 1.282 39.688 38.460 -0.091 0.000 1.132 150 Y HN 0.239 nan 8.280 nan 0.000 0.469 151 V N 5.205 124.990 119.914 -0.215 0.000 2.333 151 V HA 0.285 4.405 4.120 0.000 0.000 0.274 151 V C -0.588 175.268 176.094 -0.397 0.000 1.028 151 V CA -0.808 61.358 62.300 -0.223 0.000 0.851 151 V CB 0.091 31.846 31.823 -0.112 0.000 1.000 151 V HN 0.478 nan 8.190 nan 0.000 0.456 152 F N 3.416 123.196 119.950 -0.284 0.000 2.404 152 F HA 0.618 5.145 4.527 0.000 0.000 0.358 152 F C 0.640 176.324 175.800 -0.193 0.000 1.120 152 F CA 0.093 57.878 58.000 -0.359 0.000 1.144 152 F CB 1.649 40.097 39.000 -0.919 0.000 1.133 152 F HN 0.466 nan 8.300 nan 0.000 0.495 153 T N 1.188 115.772 114.554 0.050 0.000 2.843 153 T HA 0.228 4.578 4.350 0.000 0.000 0.302 153 T C 0.011 174.751 174.700 0.067 0.000 1.232 153 T CA -0.736 61.403 62.100 0.066 0.000 1.009 153 T CB 1.277 70.166 68.868 0.035 0.000 1.254 153 T HN 0.612 nan 8.240 nan 0.000 0.504 154 D N 1.241 121.684 120.400 0.071 0.000 2.349 154 D HA 0.074 4.714 4.640 0.000 0.000 0.214 154 D C 0.223 176.548 176.300 0.043 0.000 1.063 154 D CA 0.157 54.192 54.000 0.058 0.000 0.847 154 D CB 0.324 41.162 40.800 0.063 0.000 0.933 154 D HN 0.594 nan 8.370 nan 0.000 0.513 155 Q N 0.434 120.258 119.800 0.039 0.000 3.122 155 Q HA 0.259 4.599 4.340 0.000 0.000 0.282 155 Q C -2.203 173.807 176.000 0.016 0.000 0.947 155 Q CA -1.604 54.215 55.803 0.027 0.000 0.812 155 Q CB 1.980 30.737 28.738 0.032 0.000 1.333 155 Q HN -0.049 nan 8.270 nan 0.000 0.430 156 P HA -0.262 nan 4.420 nan 0.000 0.216 156 P C 1.074 178.371 177.300 -0.005 0.000 1.154 156 P CA 1.572 64.670 63.100 -0.003 0.000 0.865 156 P CB 0.304 32.001 31.700 -0.004 0.000 0.789 157 A N -0.624 122.196 122.820 -0.001 0.000 2.121 157 A HA 0.058 4.378 4.320 0.000 0.000 0.218 157 A C 2.106 179.689 177.584 -0.003 0.000 1.154 157 A CA 1.513 53.549 52.037 -0.003 0.000 0.679 157 A CB -1.219 17.780 19.000 -0.001 0.000 0.795 157 A HN 0.216 nan 8.150 nan 0.000 0.458 158 A N -0.614 122.206 122.820 0.001 0.000 2.218 158 A HA 0.413 4.733 4.320 0.000 0.000 0.209 158 A C 0.741 178.325 177.584 -0.001 0.000 1.168 158 A CA 0.061 52.099 52.037 0.001 0.000 0.804 158 A CB -0.285 18.720 19.000 0.009 0.000 0.834 158 A HN 0.212 nan 8.150 nan 0.000 0.482 159 V N 3.552 123.463 119.914 -0.005 0.000 2.529 159 V HA 0.139 4.259 4.120 0.000 0.000 0.292 159 V C -1.711 174.374 176.094 -0.014 0.000 1.028 159 V CA -1.246 61.048 62.300 -0.010 0.000 1.074 159 V CB 0.337 32.147 31.823 -0.022 0.000 0.958 159 V HN 0.426 nan 8.190 nan 0.000 0.481 160 P HA 0.196 nan 4.420 nan 0.000 0.271 160 P C -0.708 176.577 177.300 -0.024 0.000 1.218 160 P CA -0.538 62.553 63.100 -0.015 0.000 0.780 160 P CB 0.622 32.317 31.700 -0.008 0.000 0.901 161 R N 1.413 121.900 120.500 -0.022 0.000 2.429 161 R HA 0.360 4.700 4.340 0.000 0.000 0.302 161 R C -0.287 175.997 176.300 -0.027 0.000 1.268 161 R CA -0.565 55.520 56.100 -0.025 0.000 1.090 161 R CB -0.042 30.247 30.300 -0.019 0.000 1.102 161 R HN 0.242 nan 8.270 nan 0.000 0.522 162 V N 2.599 122.489 119.914 -0.039 0.000 2.472 162 V HA 0.174 4.294 4.120 0.000 0.000 0.290 162 V C 0.543 176.615 176.094 -0.038 0.000 1.037 162 V CA -0.673 61.602 62.300 -0.043 0.000 0.908 162 V CB 1.939 33.720 31.823 -0.070 0.000 0.985 162 V HN 0.659 nan 8.190 nan 0.000 0.454 163 T N 6.870 121.408 114.554 -0.026 0.000 2.814 163 T HA 0.480 4.830 4.350 0.000 0.000 0.297 163 T C -0.143 174.550 174.700 -0.012 0.000 0.956 163 T CA 0.002 62.092 62.100 -0.018 0.000 1.123 163 T CB 0.061 68.920 68.868 -0.015 0.000 0.902 163 T HN 0.339 nan 8.240 nan 0.000 0.528 164 L N 2.233 123.456 121.223 0.000 0.000 2.334 164 L HA 0.661 5.001 4.340 0.000 0.000 0.272 164 L C 1.192 178.071 176.870 0.014 0.000 1.020 164 L CA -1.252 53.605 54.840 0.027 0.000 0.812 164 L CB 1.254 43.350 42.059 0.062 0.000 1.264 164 L HN 0.699 nan 8.230 nan 0.000 0.439 165 G N -0.037 108.774 108.800 0.018 0.000 2.634 165 G HA2 0.228 4.188 3.960 0.000 0.000 0.255 165 G HA3 0.228 4.188 3.960 0.000 0.000 0.255 165 G C -0.080 174.814 174.900 -0.009 0.000 1.205 165 G CA -0.225 44.873 45.100 -0.003 0.000 0.884 165 G HN 0.520 nan 8.290 nan 0.000 0.549 166 T N -1.134 113.408 114.554 -0.019 0.000 2.932 166 T HA 0.388 4.738 4.350 0.000 0.000 0.312 166 T C 1.629 176.311 174.700 -0.030 0.000 1.071 166 T CA 1.744 63.830 62.100 -0.024 0.000 1.128 166 T CB 0.013 68.866 68.868 -0.025 0.000 0.984 166 T HN 2.047 nan 8.240 nan 0.000 0.549 167 G N 3.713 112.493 108.800 -0.034 0.000 2.148 167 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 167 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 167 G C 0.070 174.939 174.900 -0.052 0.000 0.981 167 G CA 0.389 45.466 45.100 -0.039 0.000 0.670 167 G HN 0.864 nan 8.290 nan 0.000 0.528 168 R N 0.103 120.572 120.500 -0.051 0.000 2.621 168 R HA 0.636 4.976 4.340 0.000 0.000 0.292 168 R C 0.047 176.309 176.300 -0.063 0.000 0.969 168 R CA -0.688 55.376 56.100 -0.061 0.000 0.887 168 R CB 1.514 31.814 30.300 -0.000 0.000 1.180 168 R HN 0.564 nan 8.270 nan 0.000 0.450 169 Q N 2.520 122.237 119.800 -0.138 0.000 2.495 169 Q HA 0.650 4.990 4.340 0.000 0.000 0.287 169 Q C -1.481 174.466 176.000 -0.088 0.000 1.078 169 Q CA -1.115 54.575 55.803 -0.190 0.000 0.793 169 Q CB 2.586 31.064 28.738 -0.433 0.000 1.459 169 Q HN 0.499 nan 8.270 nan 0.000 0.422 170 L N 0.706 121.899 121.223 -0.050 0.000 2.410 170 L HA 0.646 4.987 4.340 0.000 0.000 0.270 170 L C -1.505 175.355 176.870 -0.016 0.000 0.983 170 L CA -0.298 54.570 54.840 0.047 0.000 0.822 170 L CB 2.524 44.611 42.059 0.047 0.000 1.285 170 L HN 0.808 nan 8.230 nan 0.000 0.409 171 S N 3.039 118.737 115.700 -0.003 0.000 2.482 171 S HA 0.635 5.105 4.470 0.000 0.000 0.303 171 S C -0.798 173.759 174.600 -0.071 0.000 1.091 171 S CA -0.530 57.668 58.200 -0.004 0.000 1.057 171 S CB 2.022 65.268 63.200 0.078 0.000 1.031 171 S HN 0.374 nan 8.310 nan 0.000 0.485 172 V N 4.511 124.382 119.914 -0.072 0.000 2.394 172 V HA 0.457 4.578 4.120 0.000 0.000 0.282 172 V C -0.836 175.181 176.094 -0.129 0.000 1.031 172 V CA -0.681 61.553 62.300 -0.110 0.000 0.881 172 V CB 1.174 32.957 31.823 -0.066 0.000 0.982 172 V HN 0.625 nan 8.190 nan 0.000 0.451 173 L N 4.319 125.408 121.223 -0.224 0.000 2.319 173 L HA 0.513 4.853 4.340 0.000 0.000 0.281 173 L C 0.101 176.948 176.870 -0.039 0.000 1.005 173 L CA -0.229 54.513 54.840 -0.164 0.000 0.828 173 L CB 1.421 43.276 42.059 -0.340 0.000 1.227 173 L HN 0.769 nan 8.230 nan 0.000 0.415 174 E N 2.839 123.044 120.200 0.008 0.000 2.316 174 E HA 0.445 4.796 4.350 0.000 0.000 0.275 174 E C -0.503 176.145 176.600 0.080 0.000 1.029 174 E CA -0.413 56.010 56.400 0.039 0.000 0.871 174 E CB 1.428 31.142 29.700 0.023 0.000 1.022 174 E HN 0.458 nan 8.360 nan 0.000 0.418 198 R N 2.121 122.565 120.500 -0.094 0.000 2.235 198 R HA -0.018 4.323 4.340 0.000 0.000 0.213 198 R C 2.045 178.308 176.300 -0.061 0.000 1.059 198 R CA 1.140 57.213 56.100 -0.045 0.000 0.997 198 R CB 0.126 30.406 30.300 -0.033 0.000 0.884 198 R HN 0.450 nan 8.270 nan 0.000 0.462 199 R N -0.037 120.366 120.500 -0.161 0.000 2.073 199 R HA -0.157 4.184 4.340 0.000 0.000 0.234 199 R C 1.737 177.986 176.300 -0.085 0.000 1.134 199 R CA 1.725 57.724 56.100 -0.168 0.000 0.952 199 R CB -0.427 29.688 30.300 -0.309 0.000 0.850 199 R HN 0.256 nan 8.270 nan 0.000 0.433 200 F N 0.995 120.881 119.950 -0.106 0.000 2.126 200 F HA -0.244 4.283 4.527 0.000 0.000 0.299 200 F C 2.333 178.101 175.800 -0.054 0.000 1.096 200 F CA 0.734 58.654 58.000 -0.134 0.000 1.255 200 F CB -0.186 38.710 39.000 -0.173 0.000 0.997 200 F HN 0.048 nan 8.300 nan 0.000 0.479 201 L N -0.203 121.111 121.223 0.152 0.000 2.079 201 L HA -0.235 4.106 4.340 0.000 0.000 0.210 201 L C 2.433 179.343 176.870 0.066 0.000 1.081 201 L CA 1.706 56.595 54.840 0.081 0.000 0.752 201 L CB -0.644 41.444 42.059 0.049 0.000 0.896 201 L HN 0.206 nan 8.230 nan 0.000 0.433 202 S N -2.200 113.541 115.700 0.069 0.000 2.524 202 S HA 0.029 4.499 4.470 0.000 0.000 0.216 202 S C 1.463 176.121 174.600 0.097 0.000 0.987 202 S CA -0.065 58.174 58.200 0.065 0.000 0.909 202 S CB 0.156 63.384 63.200 0.047 0.000 0.781 202 S HN 0.453 nan 8.310 nan 0.000 0.521 203 E N 0.813 121.096 120.200 0.138 0.000 2.290 203 E HA 0.199 4.550 4.350 0.000 0.000 0.197 203 E C 0.445 177.175 176.600 0.217 0.000 0.948 203 E CA 0.454 56.973 56.400 0.199 0.000 0.895 203 E CB 1.107 30.965 29.700 0.264 0.000 0.865 203 E HN 0.543 nan 8.360 nan 0.000 0.486 204 V N -1.864 118.163 119.914 0.188 0.000 3.130 204 V HA 0.338 4.459 4.120 0.000 0.000 0.310 204 V C -0.274 175.862 176.094 0.070 0.000 1.158 204 V CA -0.851 61.545 62.300 0.160 0.000 1.029 204 V CB 2.206 34.149 31.823 0.201 0.000 1.057 204 V HN -0.184 nan 8.190 nan 0.000 0.436 205 D N -0.264 120.162 120.400 0.043 0.000 2.277 205 D HA 0.173 4.814 4.640 0.000 0.000 0.209 205 D C -0.452 175.635 176.300 -0.355 0.000 0.970 205 D CA 1.648 55.562 54.000 -0.144 0.000 0.874 205 D CB 0.410 41.138 40.800 -0.120 0.000 0.982 205 D HN 0.638 nan 8.370 nan 0.000 0.504 206 Y N -0.218 120.120 120.300 0.062 0.000 2.512 206 Y HA 0.488 5.038 4.550 0.000 0.000 0.348 206 Y C -0.237 175.671 175.900 0.013 0.000 0.990 206 Y CA -0.790 57.341 58.100 0.052 0.000 1.033 206 Y CB 2.169 40.674 38.460 0.075 0.000 1.259 206 Y HN -0.327 nan 8.280 nan 0.000 0.461 207 L N 3.042 124.345 121.223 0.132 0.000 2.341 207 L HA 0.724 5.064 4.340 0.000 0.000 0.278 207 L C -1.266 175.616 176.870 0.019 0.000 1.005 207 L CA -1.061 53.758 54.840 -0.035 0.000 0.818 207 L CB 1.801 43.714 42.059 -0.244 0.000 1.259 207 L HN 0.353 nan 8.230 nan 0.000 0.418 208 V N 2.069 122.007 119.914 0.040 0.000 2.444 208 V HA 0.337 4.457 4.120 0.000 0.000 0.294 208 V C -0.534 175.492 176.094 -0.114 0.000 1.022 208 V CA -0.600 61.752 62.300 0.086 0.000 0.850 208 V CB 1.657 33.670 31.823 0.316 0.000 0.992 208 V HN 0.814 nan 8.190 nan 0.000 0.426 209 C N 5.779 124.863 119.300 -0.360 0.000 2.281 209 C HA 0.838 5.298 4.460 0.000 0.000 0.323 209 C C 0.252 175.036 174.990 -0.343 0.000 1.270 209 C CA -0.815 57.928 59.018 -0.459 0.000 1.559 209 C CB 0.180 27.335 27.740 -0.975 0.000 2.239 209 C HN 0.792 nan 8.230 nan 0.000 0.488 210 V N -0.279 119.557 119.914 -0.130 0.000 3.160 210 V HA 0.695 4.815 4.120 0.000 0.000 0.310 210 V C -0.968 175.145 176.094 0.031 0.000 1.181 210 V CA -0.564 61.720 62.300 -0.026 0.000 1.047 210 V CB 1.697 33.499 31.823 -0.036 0.000 1.068 210 V HN 0.579 nan 8.190 nan 0.000 0.441 211 D N 0.459 120.892 120.400 0.055 0.000 2.339 211 D HA 0.360 5.000 4.640 0.000 0.000 0.245 211 D C 0.637 176.870 176.300 -0.112 0.000 1.115 211 D CA 0.085 54.062 54.000 -0.038 0.000 0.917 211 D CB 2.061 42.821 40.800 -0.068 0.000 1.192 211 D HN 0.486 nan 8.370 nan 0.000 0.428 212 V N 1.391 121.181 119.914 -0.207 0.000 3.052 212 V HA -0.089 4.031 4.120 0.000 0.000 0.254 212 V C 0.417 176.389 176.094 -0.203 0.000 1.100 212 V CA 0.787 62.866 62.300 -0.369 0.000 1.112 212 V CB -0.184 31.495 31.823 -0.240 0.000 0.738 212 V HN 0.546 nan 8.190 nan 0.000 0.469 213 D N 1.128 121.303 120.400 -0.376 0.000 2.934 213 D HA 0.142 4.783 4.640 0.000 0.000 0.237 213 D C 0.073 176.135 176.300 -0.397 0.000 1.158 213 D CA 0.165 53.666 54.000 -0.832 0.000 0.971 213 D CB 0.042 40.060 40.800 -1.303 0.000 1.123 213 D HN 0.295 nan 8.370 nan 0.000 0.467 214 M N 0.530 120.039 119.600 -0.152 0.000 2.755 214 M HA 0.405 4.885 4.480 0.000 0.000 0.273 214 M C -0.663 175.608 176.300 -0.048 0.000 1.278 214 M CA -0.579 54.547 55.300 -0.289 0.000 0.819 214 M CB 2.415 34.540 32.600 -0.792 0.000 1.694 214 M HN 0.204 nan 8.290 nan 0.000 0.460 215 E N 0.316 120.386 120.200 -0.218 0.000 2.343 215 E HA 0.647 4.997 4.350 0.000 0.000 0.278 215 E C -1.878 174.709 176.600 -0.022 0.000 0.910 215 E CA -0.669 55.727 56.400 -0.007 0.000 0.757 215 E CB 1.820 31.557 29.700 0.063 0.000 1.218 215 E HN 0.324 nan 8.360 nan 0.000 0.435 216 F N 1.410 121.464 119.950 0.174 0.000 2.410 216 F HA 0.408 4.935 4.527 0.000 0.000 0.348 216 F C 1.508 177.320 175.800 0.020 0.000 1.106 216 F CA -0.400 57.706 58.000 0.177 0.000 1.163 216 F CB 1.259 40.348 39.000 0.148 0.000 1.129 216 F HN 0.473 nan 8.300 nan 0.000 0.516 217 R N 0.181 120.653 120.500 -0.047 0.000 2.419 217 R HA 0.170 4.511 4.340 0.000 0.000 0.235 217 R C -0.510 175.428 176.300 -0.604 0.000 0.899 217 R CA 0.031 55.995 56.100 -0.227 0.000 1.048 217 R CB 0.542 30.763 30.300 -0.131 0.000 1.182 217 R HN 0.566 nan 8.270 nan 0.000 0.544 218 D N -1.218 118.780 120.400 -0.671 0.000 2.692 218 D HA 0.028 4.669 4.640 0.000 0.000 0.303 218 D C -1.426 174.789 176.300 -0.142 0.000 1.278 218 D CA -0.820 52.896 54.000 -0.472 0.000 0.852 218 D CB 0.961 41.666 40.800 -0.157 0.000 1.375 218 D HN -0.030 nan 8.370 nan 0.000 0.453 219 H N -0.197 118.888 119.070 0.025 0.000 3.167 219 H HA 0.305 4.861 4.556 0.000 0.000 0.306 219 H C -0.795 174.590 175.328 0.095 0.000 0.965 219 H CA 0.891 57.007 56.048 0.114 0.000 1.408 219 H CB 0.258 30.091 29.762 0.118 0.000 1.406 219 H HN -0.069 nan 8.280 nan 0.000 0.576 220 V N 6.249 125.914 119.914 -0.415 0.000 2.445 220 V HA 0.458 4.578 4.120 0.000 0.000 0.283 220 V C 0.625 176.352 176.094 -0.612 0.000 1.014 220 V CA 0.168 62.371 62.300 -0.161 0.000 0.852 220 V CB 1.194 33.209 31.823 0.319 0.000 1.021 220 V HN 1.044 nan 8.190 nan 0.000 0.435 221 G N 1.998 110.371 108.800 -0.711 0.000 3.262 221 G HA2 0.520 4.481 3.960 0.000 0.000 0.229 221 G HA3 0.520 4.481 3.960 0.000 0.000 0.229 221 G C 1.011 175.546 174.900 -0.607 0.000 1.280 221 G CA 0.234 44.941 45.100 -0.654 0.000 0.951 221 G HN 0.812 nan 8.290 nan 0.000 0.589 222 V N -0.338 119.165 119.914 -0.686 0.000 3.026 222 V HA -0.079 4.041 4.120 0.000 0.000 0.265 222 V C 2.263 177.811 176.094 -0.911 0.000 1.121 222 V CA 2.400 64.075 62.300 -1.042 0.000 1.142 222 V CB -0.729 30.270 31.823 -1.373 0.000 0.730 222 V HN 0.739 nan 8.190 nan 0.000 0.503 223 E N 2.752 122.552 120.200 -0.668 0.000 2.267 223 E HA -0.255 4.095 4.350 0.000 0.000 0.197 223 E C 2.012 178.199 176.600 -0.689 0.000 0.998 223 E CA 2.173 58.139 56.400 -0.723 0.000 0.830 223 E CB -0.678 28.243 29.700 -1.298 0.000 0.751 223 E HN 0.890 nan 8.360 nan 0.000 0.491 224 I N -1.496 118.621 120.570 -0.756 0.000 3.226 224 I HA 0.137 4.307 4.170 0.000 0.000 0.277 224 I C 0.889 176.510 176.117 -0.826 0.000 1.243 224 I CA -0.264 60.487 61.300 -0.916 0.000 1.459 224 I CB -0.103 37.234 38.000 -1.105 0.000 1.093 224 I HN -0.166 nan 8.210 nan 0.000 0.453 225 L N 2.372 123.149 121.223 -0.743 0.000 2.455 225 L HA 0.320 4.660 4.340 0.000 0.000 0.272 225 L C 0.293 177.002 176.870 -0.269 0.000 1.174 225 L CA 0.582 55.005 54.840 -0.694 0.000 0.869 225 L CB 0.501 41.803 42.059 -1.261 0.000 1.130 225 L HN 0.298 nan 8.230 nan 0.000 0.474 226 T N 2.177 116.730 114.554 -0.001 0.000 2.717 226 T HA 0.236 4.586 4.350 0.000 0.000 0.315 226 T C -2.357 172.574 174.700 0.386 0.000 1.746 226 T CA -0.718 61.519 62.100 0.228 0.000 1.001 226 T CB 1.438 70.391 68.868 0.141 0.000 1.673 226 T HN 0.181 nan 8.240 nan 0.000 0.498 227 P HA 0.124 nan 4.420 nan 0.000 0.216 227 P C -0.275 177.148 177.300 0.205 0.000 1.153 227 P CA 0.807 64.052 63.100 0.241 0.000 0.858 227 P CB 0.160 31.958 31.700 0.165 0.000 0.789 228 L N -1.419 119.924 121.223 0.200 0.000 2.543 228 L HA 0.495 4.835 4.340 0.000 0.000 0.265 228 L C -1.543 175.431 176.870 0.173 0.000 0.945 228 L CA -1.162 53.753 54.840 0.126 0.000 0.869 228 L CB 1.007 43.123 42.059 0.095 0.000 1.294 228 L HN -0.146 nan 8.230 nan 0.000 0.405 229 F N 2.363 122.338 119.950 0.041 0.000 2.599 229 F HA 1.027 5.554 4.527 0.000 0.000 0.311 229 F C -0.081 175.694 175.800 -0.040 0.000 1.076 229 F CA -0.539 57.447 58.000 -0.024 0.000 0.937 229 F CB 1.660 40.597 39.000 -0.105 0.000 1.282 229 F HN 0.626 nan 8.300 nan 0.000 0.460 230 G N 0.251 109.130 108.800 0.131 0.000 2.569 230 G HA2 0.619 4.579 3.960 0.000 0.000 0.300 230 G HA3 0.619 4.579 3.960 0.000 0.000 0.300 230 G C -1.792 173.252 174.900 0.239 0.000 1.269 230 G CA -1.102 44.017 45.100 0.032 0.000 0.959 230 G HN 0.769 nan 8.290 nan 0.000 0.478 231 T N 1.028 115.740 114.554 0.264 0.000 2.841 231 T HA 0.431 4.781 4.350 0.000 0.000 0.283 231 T C 0.186 174.994 174.700 0.179 0.000 1.000 231 T CA -0.362 61.807 62.100 0.114 0.000 0.977 231 T CB 1.365 70.244 68.868 0.018 0.000 0.979 231 T HN 0.339 nan 8.240 nan 0.000 0.446 232 L N 3.701 124.944 121.223 0.032 0.000 2.462 232 L HA 0.144 4.484 4.340 0.000 0.000 0.272 232 L C 1.074 178.065 176.870 0.201 0.000 1.166 232 L CA -0.505 54.360 54.840 0.042 0.000 0.880 232 L CB 0.096 42.130 42.059 -0.042 0.000 1.142 232 L HN 0.613 nan 8.230 nan 0.000 0.473 233 H N 7.138 126.324 119.070 0.194 0.000 2.929 233 H HA 0.043 4.599 4.556 0.000 0.000 0.317 233 H C -1.590 173.950 175.328 0.353 0.000 1.031 233 H CA -1.640 54.586 56.048 0.297 0.000 1.466 233 H CB 1.444 31.497 29.762 0.486 0.000 1.482 233 H HN 0.403 nan 8.280 nan 0.000 0.561 234 P HA -0.104 nan 4.420 nan 0.000 0.221 234 P C 0.922 178.456 177.300 0.390 0.000 1.145 234 P CA 0.878 64.213 63.100 0.392 0.000 0.795 234 P CB 0.436 32.090 31.700 -0.076 0.000 0.775 235 S N -1.696 114.231 115.700 0.379 0.000 2.548 235 S HA 0.171 4.641 4.470 0.000 0.000 0.215 235 S C 0.767 175.011 174.600 -0.594 0.000 0.976 235 S CA 0.287 58.357 58.200 -0.216 0.000 0.908 235 S CB -0.416 62.476 63.200 -0.512 0.000 0.781 235 S HN 0.160 nan 8.310 nan 0.000 0.519 236 F N -0.464 119.563 119.950 0.128 0.000 2.838 236 F HA 0.259 4.786 4.527 0.000 0.000 0.329 236 F C 1.212 177.142 175.800 0.216 0.000 1.116 236 F CA -1.211 56.837 58.000 0.079 0.000 1.155 236 F CB -0.412 38.551 39.000 -0.061 0.000 1.106 236 F HN 0.230 nan 8.300 nan 0.000 0.538 237 Y N -0.544 119.977 120.300 0.369 0.000 2.403 237 Y HA 0.153 4.704 4.550 0.000 0.000 0.291 237 Y C 1.692 177.808 175.900 0.361 0.000 1.143 237 Y CA 1.197 59.511 58.100 0.358 0.000 1.257 237 Y CB -0.872 37.783 38.460 0.326 0.000 0.984 237 Y HN 0.011 nan 8.280 nan 0.000 0.550 238 G N -0.131 108.552 108.800 -0.194 0.000 3.453 238 G HA2 0.268 4.228 3.960 0.000 0.000 0.263 238 G HA3 0.268 4.228 3.960 0.000 0.000 0.263 238 G C -0.341 174.571 174.900 0.020 0.000 1.060 238 G CA -0.194 44.858 45.100 -0.080 0.000 0.793 238 G HN 0.252 nan 8.290 nan 0.000 0.532 239 S N 0.326 116.114 115.700 0.147 0.000 2.654 239 S HA 0.579 5.049 4.470 0.000 0.000 0.283 239 S C 0.545 175.144 174.600 -0.002 0.000 1.180 239 S CA -0.533 57.739 58.200 0.121 0.000 1.021 239 S CB 1.559 64.920 63.200 0.268 0.000 1.018 239 S HN 0.474 nan 8.310 nan 0.000 0.532 240 S N 1.017 116.609 115.700 -0.180 0.000 2.601 240 S HA 0.221 4.692 4.470 0.000 0.000 0.271 240 S C 1.238 175.321 174.600 -0.862 0.000 1.305 240 S CA -0.838 57.153 58.200 -0.348 0.000 1.022 240 S CB 0.579 63.654 63.200 -0.210 0.000 0.940 240 S HN 0.810 nan 8.310 nan 0.000 0.525 241 R N 1.468 121.390 120.500 -0.964 0.000 2.139 241 R HA -0.202 4.138 4.340 0.000 0.000 0.243 241 R C 1.709 177.581 176.300 -0.714 0.000 1.145 241 R CA 1.801 57.134 56.100 -1.279 0.000 0.976 241 R CB -0.931 29.107 30.300 -0.436 0.000 0.866 241 R HN 0.899 nan 8.270 nan 0.000 0.449 242 E N 1.123 121.083 120.200 -0.400 0.000 2.204 242 E HA -0.140 4.210 4.350 0.000 0.000 0.195 242 E C 1.786 178.274 176.600 -0.187 0.000 0.990 242 E CA 1.125 57.400 56.400 -0.207 0.000 0.821 242 E CB -0.100 29.521 29.700 -0.131 0.000 0.750 242 E HN 0.522 nan 8.360 nan 0.000 0.477 243 A N 1.213 123.883 122.820 -0.250 0.000 2.132 243 A HA 0.162 4.482 4.320 0.000 0.000 0.213 243 A C 0.703 178.261 177.584 -0.043 0.000 1.154 243 A CA -0.444 51.539 52.037 -0.089 0.000 0.753 243 A CB -0.465 18.525 19.000 -0.016 0.000 0.826 243 A HN 0.218 nan 8.150 nan 0.000 0.469 244 F N 1.414 121.138 119.950 -0.377 0.000 2.607 244 F HA 0.034 4.562 4.527 0.000 0.000 0.374 244 F C 1.473 176.777 175.800 -0.825 0.000 1.104 244 F CA 0.353 57.819 58.000 -0.889 0.000 1.296 244 F CB 0.710 39.023 39.000 -1.145 0.000 1.085 244 F HN 0.170 nan 8.300 nan 0.000 0.584 245 T N 1.190 115.160 114.554 -0.973 0.000 3.624 245 T HA 0.175 4.525 4.350 0.000 0.000 0.231 245 T C -0.074 174.651 174.700 0.041 0.000 0.865 245 T CA -0.344 61.529 62.100 -0.378 0.000 0.926 245 T CB -1.154 67.546 68.868 -0.280 0.000 1.189 245 T HN 0.355 nan 8.240 nan 0.000 0.640 246 Y N 0.783 121.155 120.300 0.120 0.000 2.335 246 Y HA 0.260 4.810 4.550 0.000 0.000 0.348 246 Y C 1.150 177.131 175.900 0.136 0.000 1.280 246 Y CA -1.310 56.909 58.100 0.199 0.000 1.504 246 Y CB 0.459 39.004 38.460 0.142 0.000 1.366 246 Y HN 0.226 nan 8.280 nan 0.000 0.621 247 E N 1.181 121.547 120.200 0.276 0.000 2.257 247 E HA 0.071 4.421 4.350 0.000 0.000 0.278 247 E C -0.066 176.672 176.600 0.230 0.000 1.049 247 E CA -0.210 56.287 56.400 0.162 0.000 0.876 247 E CB 0.542 30.279 29.700 0.061 0.000 1.035 247 E HN 0.364 nan 8.360 nan 0.000 0.419 248 R N 3.738 124.369 120.500 0.219 0.000 2.334 248 R HA 0.181 4.522 4.340 0.000 0.000 0.216 248 R C -0.037 176.431 176.300 0.279 0.000 0.905 248 R CA 0.039 56.320 56.100 0.303 0.000 1.064 248 R CB -0.022 30.392 30.300 0.191 0.000 1.046 248 R HN 0.392 nan 8.270 nan 0.000 0.508 249 R N 1.396 121.974 120.500 0.129 0.000 2.216 249 R HA 0.164 4.504 4.340 0.000 0.000 0.332 249 R C -1.728 174.399 176.300 -0.288 0.000 1.056 249 R CA -1.663 54.396 56.100 -0.069 0.000 0.901 249 R CB 0.791 31.064 30.300 -0.045 0.000 1.039 249 R HN -0.175 nan 8.270 nan 0.000 0.456 250 P HA -0.164 nan 4.420 nan 0.000 0.221 250 P C 0.416 177.504 177.300 -0.354 0.000 1.145 250 P CA 1.034 63.551 63.100 -0.971 0.000 0.795 250 P CB 0.365 31.600 31.700 -0.775 0.000 0.775 251 Q N -1.201 118.474 119.800 -0.208 0.000 2.436 251 Q HA 0.026 4.366 4.340 0.000 0.000 0.209 251 Q C 0.933 176.909 176.000 -0.040 0.000 0.965 251 Q CA 0.559 56.304 55.803 -0.098 0.000 0.910 251 Q CB -0.489 28.206 28.738 -0.073 0.000 0.980 251 Q HN 0.116 nan 8.270 nan 0.000 0.491 252 S N -0.372 115.314 115.700 -0.023 0.000 2.541 252 S HA 0.126 4.596 4.470 0.000 0.000 0.283 252 S C 0.745 175.388 174.600 0.071 0.000 1.196 252 S CA -0.676 57.543 58.200 0.032 0.000 1.062 252 S CB 0.907 64.122 63.200 0.025 0.000 1.009 252 S HN 0.048 nan 8.310 nan 0.000 0.502 253 Q N 2.618 122.470 119.800 0.087 0.000 2.364 253 Q HA 0.037 4.377 4.340 0.000 0.000 0.207 253 Q C 1.664 177.701 176.000 0.061 0.000 0.970 253 Q CA 1.222 57.086 55.803 0.101 0.000 0.888 253 Q CB -0.487 28.340 28.738 0.148 0.000 0.951 253 Q HN 0.779 nan 8.270 nan 0.000 0.469 254 A N -0.234 122.554 122.820 -0.054 0.000 2.307 254 A HA -0.003 4.317 4.320 0.000 0.000 0.218 254 A C 0.226 177.778 177.584 -0.053 0.000 1.228 254 A CA -0.500 51.428 52.037 -0.181 0.000 0.857 254 A CB -0.463 18.193 19.000 -0.573 0.000 0.897 254 A HN 0.255 nan 8.150 nan 0.000 0.495 255 Y N 0.880 121.127 120.300 -0.088 0.000 2.717 255 Y HA 0.335 4.885 4.550 0.000 0.000 0.330 255 Y C -0.348 175.508 175.900 -0.073 0.000 1.217 255 Y CA -0.176 57.891 58.100 -0.055 0.000 1.506 255 Y CB -0.036 38.405 38.460 -0.032 0.000 1.268 255 Y HN 0.224 nan 8.280 nan 0.000 0.561 256 I N 9.576 129.755 120.570 -0.653 0.000 2.500 256 I HA 0.272 4.442 4.170 0.000 0.000 0.286 256 I C -2.381 173.368 176.117 -0.614 0.000 1.063 256 I CA -2.166 58.725 61.300 -0.681 0.000 1.062 256 I CB 2.222 39.883 38.000 -0.565 0.000 1.223 256 I HN 0.499 nan 8.210 nan 0.000 0.435 257 P HA 0.116 nan 4.420 nan 0.000 0.272 257 P C 0.084 177.364 177.300 -0.034 0.000 1.240 257 P CA -0.395 62.561 63.100 -0.240 0.000 0.791 257 P CB 1.112 32.725 31.700 -0.144 0.000 0.978 258 K N 0.975 121.395 120.400 0.034 0.000 2.211 258 K HA -0.140 4.180 4.320 0.000 0.000 0.204 258 K C 0.956 177.562 176.600 0.011 0.000 1.047 258 K CA 1.575 57.883 56.287 0.035 0.000 0.935 258 K CB -0.729 31.786 32.500 0.025 0.000 0.728 258 K HN 0.610 nan 8.250 nan 0.000 0.452 259 D N 0.016 120.417 120.400 0.002 0.000 2.358 259 D HA 0.039 4.679 4.640 0.000 0.000 0.224 259 D C -0.046 176.251 176.300 -0.005 0.000 1.123 259 D CA -0.039 53.957 54.000 -0.007 0.000 0.833 259 D CB 0.026 40.822 40.800 -0.007 0.000 0.946 259 D HN 0.101 nan 8.370 nan 0.000 0.505 260 E N -0.549 119.656 120.200 0.008 0.000 2.336 260 E HA 0.645 4.996 4.350 0.000 0.000 0.267 260 E C -0.470 176.203 176.600 0.121 0.000 0.906 260 E CA -1.259 55.145 56.400 0.007 0.000 0.781 260 E CB 2.283 31.935 29.700 -0.079 0.000 1.261 260 E HN 0.178 nan 8.360 nan 0.000 0.436 261 G N 1.652 110.522 108.800 0.117 0.000 2.931 261 G HA2 -0.092 3.868 3.960 0.000 0.000 0.675 261 G HA3 -0.092 3.868 3.960 0.000 0.000 0.675 261 G C -0.538 174.509 174.900 0.245 0.000 1.339 261 G CA -0.665 44.617 45.100 0.303 0.000 0.866 261 G HN 0.518 nan 8.290 nan 0.000 0.616 262 D N 0.365 120.875 120.400 0.184 0.000 2.468 262 D HA 0.264 4.904 4.640 0.000 0.000 0.243 262 D C 0.761 176.811 176.300 -0.416 0.000 0.994 262 D CA 1.355 55.274 54.000 -0.135 0.000 0.932 262 D CB 0.288 41.107 40.800 0.031 0.000 1.078 262 D HN 0.357 nan 8.370 nan 0.000 0.473 263 F N -1.403 118.668 119.950 0.202 0.000 2.692 263 F HA 0.343 4.870 4.527 0.000 0.000 0.320 263 F C -0.950 174.444 175.800 -0.677 0.000 1.123 263 F CA -1.353 56.521 58.000 -0.210 0.000 0.961 263 F CB 1.470 40.195 39.000 -0.458 0.000 1.383 263 F HN -0.297 nan 8.300 nan 0.000 0.483 264 Y N 1.714 121.452 120.300 -0.937 0.000 2.417 264 Y HA 0.499 5.049 4.550 0.000 0.000 0.336 264 Y C -1.342 174.344 175.900 -0.356 0.000 0.961 264 Y CA -1.243 56.356 58.100 -0.835 0.000 1.215 264 Y CB 0.189 37.842 38.460 -1.347 0.000 1.120 264 Y HN 0.369 nan 8.280 nan 0.000 0.499 265 Y N 5.767 125.838 120.300 -0.382 0.000 2.310 265 Y HA 0.323 4.873 4.550 0.000 0.000 0.326 265 Y C 0.374 176.146 175.900 -0.215 0.000 1.151 265 Y CA -0.734 57.269 58.100 -0.162 0.000 1.195 265 Y CB 1.029 39.443 38.460 -0.077 0.000 1.210 265 Y HN 0.573 nan 8.280 nan 0.000 0.483 266 M N 1.982 121.687 119.600 0.175 0.000 2.233 266 M HA 0.359 4.839 4.480 0.000 0.000 0.355 266 M C 1.141 177.546 176.300 0.174 0.000 1.191 266 M CA 0.086 55.483 55.300 0.162 0.000 1.101 266 M CB 1.036 33.653 32.600 0.029 0.000 1.592 266 M HN 0.951 nan 8.290 nan 0.000 0.461 267 G N 2.447 111.335 108.800 0.147 0.000 2.625 267 G HA2 -0.021 3.939 3.960 0.000 0.000 0.214 267 G HA3 -0.021 3.939 3.960 0.000 0.000 0.214 267 G C 0.965 176.048 174.900 0.305 0.000 1.132 267 G CA 0.690 45.904 45.100 0.189 0.000 0.782 267 G HN 0.871 nan 8.290 nan 0.000 0.538 268 A N -0.451 122.512 122.820 0.238 0.000 2.235 268 A HA 0.482 4.802 4.320 0.000 0.000 0.208 268 A C 0.360 178.158 177.584 0.357 0.000 1.172 268 A CA 0.039 52.208 52.037 0.221 0.000 0.786 268 A CB -0.198 18.867 19.000 0.108 0.000 0.804 268 A HN 0.447 nan 8.150 nan 0.000 0.479 269 F N 0.334 120.433 119.950 0.248 0.000 3.240 269 F HA 0.458 4.985 4.527 0.000 0.000 0.370 269 F C -1.361 174.602 175.800 0.272 0.000 1.271 269 F CA -1.553 56.588 58.000 0.235 0.000 1.224 269 F CB 0.794 39.987 39.000 0.322 0.000 1.624 269 F HN 0.181 nan 8.300 nan 0.000 0.658 270 F N 3.173 123.342 119.950 0.365 0.000 2.715 270 F HA 1.035 5.562 4.527 0.000 0.000 0.318 270 F C -0.439 175.016 175.800 -0.575 0.000 1.141 270 F CA -0.621 57.247 58.000 -0.220 0.000 0.950 270 F CB 1.620 40.485 39.000 -0.226 0.000 1.374 270 F HN 0.535 nan 8.300 nan 0.000 0.477 271 G N -0.929 107.167 108.800 -1.173 0.000 2.325 271 G HA2 0.666 4.626 3.960 0.000 0.000 0.295 271 G HA3 0.666 4.626 3.960 0.000 0.000 0.295 271 G C -0.820 173.703 174.900 -0.629 0.000 1.274 271 G CA 0.102 44.695 45.100 -0.844 0.000 0.857 271 G HN 2.196 nan 8.290 nan 0.000 0.499 272 G N -1.287 107.488 108.800 -0.041 0.000 2.356 272 G HA2 0.593 4.554 3.960 0.000 0.000 0.266 272 G HA3 0.593 4.554 3.960 0.000 0.000 0.266 272 G C 0.146 175.235 174.900 0.315 0.000 1.312 272 G CA 0.788 46.025 45.100 0.228 0.000 0.922 272 G HN 2.208 nan 8.290 nan 0.000 0.480 273 S N -0.564 115.268 115.700 0.221 0.000 2.584 273 S HA 0.391 4.861 4.470 0.000 0.000 0.270 273 S C 1.624 176.211 174.600 -0.022 0.000 1.346 273 S CA 0.269 58.462 58.200 -0.011 0.000 1.018 273 S CB 1.475 64.632 63.200 -0.071 0.000 0.899 273 S HN 1.407 nan 8.310 nan 0.000 0.542 274 V N 1.839 121.710 119.914 -0.073 0.000 2.332 274 V HA -0.235 3.885 4.120 0.000 0.000 0.248 274 V C 2.922 179.003 176.094 -0.022 0.000 1.055 274 V CA 2.386 64.657 62.300 -0.049 0.000 1.038 274 V CB -1.339 30.470 31.823 -0.023 0.000 0.651 274 V HN 1.023 nan 8.190 nan 0.000 0.450 275 Q N -0.295 119.493 119.800 -0.019 0.000 2.061 275 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 275 Q C 2.293 178.292 176.000 -0.002 0.000 0.984 275 Q CA 1.906 57.706 55.803 -0.005 0.000 0.846 275 Q CB -0.083 28.653 28.738 -0.003 0.000 0.902 275 Q HN 0.595 nan 8.270 nan 0.000 0.421 276 E N -0.246 119.958 120.200 0.006 0.000 2.106 276 E HA -0.112 4.238 4.350 0.000 0.000 0.192 276 E C 2.132 178.715 176.600 -0.029 0.000 0.984 276 E CA 0.935 57.343 56.400 0.014 0.000 0.806 276 E CB -0.062 29.668 29.700 0.050 0.000 0.750 276 E HN 0.264 nan 8.360 nan 0.000 0.458 277 V N 1.362 121.259 119.914 -0.028 0.000 2.427 277 V HA -0.231 3.890 4.120 0.000 0.000 0.248 277 V C 2.345 178.401 176.094 -0.063 0.000 1.051 277 V CA 1.557 63.835 62.300 -0.037 0.000 1.048 277 V CB -0.430 31.373 31.823 -0.033 0.000 0.666 277 V HN 0.237 nan 8.190 nan 0.000 0.456 278 Q N -0.512 119.263 119.800 -0.042 0.000 2.167 278 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 278 Q C 2.494 178.449 176.000 -0.075 0.000 0.970 278 Q CA 1.208 56.992 55.803 -0.032 0.000 0.855 278 Q CB -0.135 28.609 28.738 0.010 0.000 0.911 278 Q HN 0.571 nan 8.270 nan 0.000 0.438 279 R N 0.418 120.867 120.500 -0.085 0.000 2.081 279 R HA -0.111 4.229 4.340 0.000 0.000 0.235 279 R C 2.370 178.500 176.300 -0.283 0.000 1.131 279 R CA 1.056 57.095 56.100 -0.101 0.000 0.960 279 R CB -0.361 29.924 30.300 -0.025 0.000 0.856 279 R HN 0.253 nan 8.270 nan 0.000 0.436 280 L N 0.477 121.408 121.223 -0.487 0.000 2.017 280 L HA -0.175 4.165 4.340 0.000 0.000 0.208 280 L C 1.906 178.402 176.870 -0.623 0.000 1.073 280 L CA 1.705 55.914 54.840 -1.051 0.000 0.745 280 L CB -0.392 41.112 42.059 -0.925 0.000 0.894 280 L HN 0.170 nan 8.230 nan 0.000 0.432 281 T N -0.537 113.818 114.554 -0.331 0.000 2.788 281 T HA -0.245 4.105 4.350 0.000 0.000 0.268 281 T C 1.932 176.553 174.700 -0.130 0.000 1.044 281 T CA 1.687 63.670 62.100 -0.196 0.000 1.139 281 T CB -0.265 68.553 68.868 -0.084 0.000 0.867 281 T HN 0.346 nan 8.240 nan 0.000 0.454 282 R N 0.743 121.176 120.500 -0.112 0.000 2.075 282 R HA 0.006 4.346 4.340 0.000 0.000 0.232 282 R C 2.615 178.874 176.300 -0.069 0.000 1.126 282 R CA 1.299 57.371 56.100 -0.047 0.000 0.963 282 R CB -0.397 29.877 30.300 -0.043 0.000 0.858 282 R HN 0.370 nan 8.270 nan 0.000 0.435 283 A N 0.309 123.052 122.820 -0.129 0.000 1.877 283 A HA -0.171 4.149 4.320 0.000 0.000 0.216 283 A C 2.449 179.994 177.584 -0.065 0.000 1.186 283 A CA 1.549 53.544 52.037 -0.069 0.000 0.620 283 A CB -0.898 18.090 19.000 -0.018 0.000 0.822 283 A HN 0.576 nan 8.150 nan 0.000 0.443 284 C N -1.622 117.591 119.300 -0.145 0.000 2.446 284 C HA -0.073 4.387 4.460 0.000 0.000 0.277 284 C C 2.592 177.506 174.990 -0.128 0.000 1.275 284 C CA 1.043 59.980 59.018 -0.136 0.000 1.727 284 C CB -1.622 26.000 27.740 -0.196 0.000 2.010 284 C HN 0.796 nan 8.230 nan 0.000 0.486 285 H N 0.471 119.426 119.070 -0.191 0.000 2.319 285 H HA -0.191 4.365 4.556 0.000 0.000 0.299 285 H C 2.300 177.549 175.328 -0.133 0.000 1.092 285 H CA 1.650 57.600 56.048 -0.164 0.000 1.302 285 H CB -0.061 29.627 29.762 -0.124 0.000 1.373 285 H HN 0.559 nan 8.280 nan 0.000 0.497 286 Q N 0.034 119.749 119.800 -0.141 0.000 2.084 286 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 286 Q C 2.567 178.513 176.000 -0.090 0.000 0.978 286 Q CA 1.017 56.712 55.803 -0.181 0.000 0.844 286 Q CB -0.018 28.643 28.738 -0.128 0.000 0.898 286 Q HN 0.537 nan 8.270 nan 0.000 0.426 287 A N 0.780 123.570 122.820 -0.049 0.000 1.930 287 A HA -0.162 4.158 4.320 0.000 0.000 0.217 287 A C 2.043 179.613 177.584 -0.023 0.000 1.175 287 A CA 1.275 53.322 52.037 0.016 0.000 0.627 287 A CB -0.429 18.651 19.000 0.133 0.000 0.815 287 A HN 0.281 nan 8.150 nan 0.000 0.443 288 M N -1.194 118.286 119.600 -0.200 0.000 2.175 288 M HA -0.092 4.389 4.480 0.000 0.000 0.264 288 M C 2.305 178.581 176.300 -0.040 0.000 1.063 288 M CA 1.423 56.601 55.300 -0.203 0.000 1.119 288 M CB -0.480 31.941 32.600 -0.299 0.000 1.377 288 M HN 0.409 nan 8.290 nan 0.000 0.415 289 M N -0.444 119.135 119.600 -0.035 0.000 2.159 289 M HA -0.161 4.319 4.480 0.000 0.000 0.263 289 M C 2.152 178.443 176.300 -0.015 0.000 1.063 289 M CA 1.190 56.474 55.300 -0.026 0.000 1.110 289 M CB -0.558 31.991 32.600 -0.084 0.000 1.374 289 M HN 0.107 nan 8.290 nan 0.000 0.411 290 V N 0.404 120.311 119.914 -0.011 0.000 2.343 290 V HA -0.264 3.856 4.120 0.000 0.000 0.247 290 V C 1.741 177.851 176.094 0.026 0.000 1.051 290 V CA 1.935 64.240 62.300 0.007 0.000 1.036 290 V CB -0.726 31.107 31.823 0.017 0.000 0.654 290 V HN 0.373 nan 8.190 nan 0.000 0.451 291 D N -0.501 119.932 120.400 0.054 0.000 2.117 291 D HA -0.202 4.438 4.640 0.000 0.000 0.197 291 D C 2.205 178.532 176.300 0.044 0.000 0.987 291 D CA 1.474 55.516 54.000 0.069 0.000 0.829 291 D CB -0.257 40.624 40.800 0.135 0.000 0.961 291 D HN 0.523 nan 8.370 nan 0.000 0.460 292 Q N 0.095 119.917 119.800 0.035 0.000 2.096 292 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 292 Q C 1.937 177.945 176.000 0.014 0.000 0.982 292 Q CA 1.649 57.466 55.803 0.024 0.000 0.850 292 Q CB -0.079 28.670 28.738 0.017 0.000 0.901 292 Q HN 0.227 nan 8.270 nan 0.000 0.422 293 A N 0.619 123.444 122.820 0.009 0.000 2.015 293 A HA -0.133 4.187 4.320 0.000 0.000 0.219 293 A C 1.327 178.913 177.584 0.003 0.000 1.163 293 A CA 1.418 53.457 52.037 0.003 0.000 0.646 293 A CB -0.422 18.577 19.000 -0.003 0.000 0.806 293 A HN 0.570 nan 8.150 nan 0.000 0.448 294 N N -0.739 117.965 118.700 0.008 0.000 2.322 294 N HA 0.283 5.023 4.740 0.000 0.000 0.194 294 N C 0.687 176.199 175.510 0.004 0.000 1.126 294 N CA 0.239 53.291 53.050 0.004 0.000 0.845 294 N CB 0.180 38.670 38.487 0.006 0.000 0.976 294 N HN 0.541 nan 8.380 nan 0.000 0.475 295 G N 2.001 110.806 108.800 0.008 0.000 2.295 295 G HA2 -0.274 3.687 3.960 0.000 0.000 0.287 295 G HA3 -0.274 3.687 3.960 0.000 0.000 0.287 295 G C -0.236 174.670 174.900 0.009 0.000 1.055 295 G CA 0.270 45.374 45.100 0.007 0.000 0.922 295 G HN 0.422 nan 8.290 nan 0.000 0.503 296 I N -1.303 119.279 120.570 0.020 0.000 2.802 296 I HA 0.730 4.901 4.170 0.000 0.000 0.298 296 I C -1.292 174.853 176.117 0.047 0.000 1.176 296 I CA -1.367 59.947 61.300 0.022 0.000 1.025 296 I CB 2.171 40.180 38.000 0.014 0.000 1.243 296 I HN 0.062 nan 8.210 nan 0.000 0.424 297 E N 5.661 125.887 120.200 0.044 0.000 2.216 297 E HA 0.628 4.978 4.350 0.000 0.000 0.260 297 E C -0.796 175.822 176.600 0.030 0.000 0.880 297 E CA -0.545 55.904 56.400 0.082 0.000 0.765 297 E CB 1.848 31.609 29.700 0.102 0.000 1.174 297 E HN 0.710 nan 8.360 nan 0.000 0.417 298 A N 3.886 126.745 122.820 0.064 0.000 2.587 298 A HA 0.005 4.326 4.320 0.000 0.000 0.235 298 A C 1.548 179.005 177.584 -0.211 0.000 1.044 298 A CA 0.543 52.553 52.037 -0.046 0.000 0.754 298 A CB 0.338 19.299 19.000 -0.065 0.000 0.968 298 A HN 0.893 nan 8.150 nan 0.000 0.509 299 V N 2.444 122.219 119.914 -0.231 0.000 2.277 299 V HA -0.240 3.881 4.120 0.000 0.000 0.253 299 V C 1.174 176.770 176.094 -0.830 0.000 1.067 299 V CA 2.415 64.437 62.300 -0.464 0.000 1.047 299 V CB -0.374 31.251 31.823 -0.330 0.000 0.649 299 V HN 0.883 nan 8.190 nan 0.000 0.447 300 W N -0.129 121.034 121.300 -0.228 0.000 2.570 300 W HA 0.406 5.066 4.660 0.000 0.000 0.410 300 W C 1.162 177.604 176.519 -0.129 0.000 0.889 300 W CA -0.141 57.086 57.345 -0.197 0.000 2.386 300 W CB -0.030 29.462 29.460 0.054 0.000 1.228 300 W HN 0.454 nan 8.180 nan 0.000 0.692 301 H N -0.725 118.473 119.070 0.213 0.000 1.452 301 H HA -0.330 4.226 4.556 0.000 0.000 0.090 301 H C 0.987 176.487 175.328 0.288 0.000 0.985 301 H CA 1.712 57.884 56.048 0.208 0.000 1.901 301 H CB -1.401 28.444 29.762 0.138 0.000 2.257 301 H HN 0.097 nan 8.280 nan 0.000 0.961 302 D N 1.258 121.866 120.400 0.347 0.000 2.133 302 D HA -0.111 4.529 4.640 0.000 0.000 0.195 302 D C 2.087 178.487 176.300 0.166 0.000 0.997 302 D CA 1.744 55.859 54.000 0.193 0.000 0.840 302 D CB -0.297 40.536 40.800 0.055 0.000 0.947 302 D HN 0.557 nan 8.370 nan 0.000 0.452 303 E N 0.173 120.487 120.200 0.191 0.000 2.153 303 E HA -0.163 4.188 4.350 0.000 0.000 0.194 303 E C 1.678 178.342 176.600 0.106 0.000 0.988 303 E CA 1.032 57.509 56.400 0.128 0.000 0.811 303 E CB 0.120 29.936 29.700 0.193 0.000 0.746 303 E HN 0.109 nan 8.360 nan 0.000 0.466 304 S N -0.392 115.413 115.700 0.175 0.000 2.368 304 S HA -0.144 4.326 4.470 0.000 0.000 0.224 304 S C 1.575 176.138 174.600 -0.061 0.000 1.029 304 S CA 1.310 59.562 58.200 0.086 0.000 0.988 304 S CB -0.330 62.884 63.200 0.024 0.000 0.838 304 S HN 0.453 nan 8.310 nan 0.000 0.462 305 H N 0.664 119.753 119.070 0.033 0.000 2.395 305 H HA 0.090 4.646 4.556 0.000 0.000 0.299 305 H C 2.024 177.325 175.328 -0.045 0.000 1.070 305 H CA 1.066 57.112 56.048 -0.003 0.000 1.356 305 H CB -0.285 29.468 29.762 -0.015 0.000 1.401 305 H HN 0.174 nan 8.280 nan 0.000 0.524 306 L N 0.680 121.906 121.223 0.005 0.000 2.042 306 L HA -0.170 4.170 4.340 0.000 0.000 0.210 306 L C 1.695 178.524 176.870 -0.068 0.000 1.076 306 L CA 1.697 56.456 54.840 -0.135 0.000 0.749 306 L CB -0.533 41.375 42.059 -0.252 0.000 0.893 306 L HN 0.261 nan 8.230 nan 0.000 0.432 307 N N -0.239 118.437 118.700 -0.040 0.000 2.188 307 N HA -0.208 4.532 4.740 0.000 0.000 0.184 307 N C 1.822 177.289 175.510 -0.072 0.000 1.018 307 N CA 1.225 54.275 53.050 0.000 0.000 0.858 307 N CB -0.030 38.458 38.487 0.001 0.000 0.989 307 N HN 0.282 nan 8.380 nan 0.000 0.426 308 K N 0.762 121.108 120.400 -0.090 0.000 2.057 308 K HA -0.127 4.194 4.320 0.000 0.000 0.206 308 K C 1.960 178.550 176.600 -0.017 0.000 1.050 308 K CA 0.999 57.222 56.287 -0.107 0.000 0.935 308 K CB -0.717 31.738 32.500 -0.075 0.000 0.715 308 K HN 0.148 nan 8.250 nan 0.000 0.439 309 Y N 0.738 120.994 120.300 -0.072 0.000 2.145 309 Y HA -0.089 4.461 4.550 0.000 0.000 0.286 309 Y C 1.562 177.453 175.900 -0.014 0.000 1.145 309 Y CA 1.840 59.920 58.100 -0.033 0.000 1.148 309 Y CB -0.062 38.303 38.460 -0.159 0.000 0.981 309 Y HN 0.002 nan 8.280 nan 0.000 0.507 310 L N -0.361 120.859 121.223 -0.006 0.000 2.362 310 L HA -0.143 4.197 4.340 0.000 0.000 0.219 310 L C 2.132 178.931 176.870 -0.120 0.000 1.134 310 L CA 0.474 55.230 54.840 -0.139 0.000 0.807 310 L CB -0.448 41.366 42.059 -0.409 0.000 0.927 310 L HN 0.336 nan 8.230 nan 0.000 0.447 311 L N -0.365 120.801 121.223 -0.095 0.000 2.095 311 L HA -0.052 4.288 4.340 0.000 0.000 0.204 311 L C 2.567 179.289 176.870 -0.247 0.000 1.080 311 L CA 1.558 56.318 54.840 -0.135 0.000 0.759 311 L CB -0.362 41.597 42.059 -0.166 0.000 0.914 311 L HN 0.049 nan 8.230 nan 0.000 0.439 312 R N -0.814 119.525 120.500 -0.269 0.000 2.246 312 R HA 0.131 4.471 4.340 0.000 0.000 0.199 312 R C -0.097 175.801 176.300 -0.670 0.000 0.984 312 R CA 0.362 56.212 56.100 -0.417 0.000 1.015 312 R CB -0.663 29.397 30.300 -0.400 0.000 0.930 312 R HN 0.496 nan 8.270 nan 0.000 0.475 313 H N 0.598 119.364 119.070 -0.505 0.000 2.854 313 H HA 0.247 4.803 4.556 0.000 0.000 0.275 313 H C -0.532 174.553 175.328 -0.406 0.000 1.198 313 H CA -0.725 55.029 56.048 -0.491 0.000 1.489 313 H CB 0.829 30.145 29.762 -0.744 0.000 1.519 313 H HN -0.352 nan 8.280 nan 0.000 0.503 314 K N 3.894 124.057 120.400 -0.396 0.000 2.472 314 K HA 0.075 4.395 4.320 0.000 0.000 0.280 314 K C -2.312 174.186 176.600 -0.170 0.000 1.028 314 K CA -1.419 54.518 56.287 -0.583 0.000 1.045 314 K CB 0.179 31.857 32.500 -1.369 0.000 0.902 314 K HN 0.463 nan 8.250 nan 0.000 0.478 315 P HA 0.030 nan 4.420 nan 0.000 0.271 315 P C 0.456 177.986 177.300 0.384 0.000 1.218 315 P CA -0.123 63.094 63.100 0.195 0.000 0.780 315 P CB 0.450 32.245 31.700 0.159 0.000 0.901 316 T N -1.181 113.538 114.554 0.275 0.000 3.113 316 T HA 0.131 4.481 4.350 0.000 0.000 0.256 316 T C 0.558 175.385 174.700 0.213 0.000 1.131 316 T CA 0.565 62.826 62.100 0.268 0.000 1.074 316 T CB -0.036 68.951 68.868 0.199 0.000 0.944 316 T HN 0.383 nan 8.240 nan 0.000 0.516 317 K N 0.164 120.685 120.400 0.202 0.000 2.546 317 K HA 0.622 4.942 4.320 0.000 0.000 0.264 317 K C -1.978 174.681 176.600 0.098 0.000 0.937 317 K CA -0.801 55.535 56.287 0.081 0.000 0.833 317 K CB 3.171 35.646 32.500 -0.042 0.000 1.378 317 K HN -0.107 nan 8.250 nan 0.000 0.432 318 V N 3.401 123.306 119.914 -0.016 0.000 2.588 318 V HA 0.424 4.544 4.120 0.000 0.000 0.304 318 V C -0.511 175.424 176.094 -0.266 0.000 1.042 318 V CA -0.939 61.337 62.300 -0.041 0.000 0.877 318 V CB 1.623 33.405 31.823 -0.068 0.000 0.996 318 V HN 0.556 nan 8.190 nan 0.000 0.425 319 L N 3.931 124.950 121.223 -0.339 0.000 2.312 319 L HA 0.509 4.850 4.340 0.000 0.000 0.281 319 L C 0.930 177.525 176.870 -0.459 0.000 1.070 319 L CA -0.160 54.333 54.840 -0.578 0.000 0.805 319 L CB 1.688 43.214 42.059 -0.890 0.000 1.174 319 L HN 0.836 nan 8.230 nan 0.000 0.434 320 S N 2.262 117.611 115.700 -0.584 0.000 2.617 320 S HA 0.234 4.704 4.470 0.000 0.000 0.259 320 S C -1.939 172.422 174.600 -0.398 0.000 1.301 320 S CA -1.053 56.615 58.200 -0.886 0.000 0.984 320 S CB 0.624 62.672 63.200 -1.920 0.000 0.954 320 S HN 0.446 nan 8.310 nan 0.000 0.572 321 P HA -0.006 nan 4.420 nan 0.000 0.231 321 P C 0.738 177.996 177.300 -0.070 0.000 1.158 321 P CA 0.820 63.870 63.100 -0.083 0.000 0.763 321 P CB -0.119 31.528 31.700 -0.088 0.000 0.805 322 E N -1.524 118.544 120.200 -0.220 0.000 2.209 322 E HA -0.196 4.154 4.350 0.000 0.000 0.196 322 E C 0.900 177.357 176.600 -0.238 0.000 0.993 322 E CA 1.091 57.322 56.400 -0.283 0.000 0.819 322 E CB -0.473 29.037 29.700 -0.318 0.000 0.745 322 E HN 0.457 nan 8.360 nan 0.000 0.477 323 Y N -0.376 119.915 120.300 -0.015 0.000 2.511 323 Y HA 0.213 4.763 4.550 0.000 0.000 0.279 323 Y C 0.568 176.702 175.900 0.391 0.000 1.157 323 Y CA 0.406 58.607 58.100 0.168 0.000 1.300 323 Y CB 0.622 39.052 38.460 -0.050 0.000 1.052 323 Y HN -0.108 nan 8.280 nan 0.000 0.529 324 L N 0.194 121.632 121.223 0.359 0.000 2.595 324 L HA 0.182 4.522 4.340 0.000 0.000 0.259 324 L C -1.301 175.725 176.870 0.260 0.000 1.033 324 L CA -0.158 54.856 54.840 0.290 0.000 0.901 324 L CB 1.195 43.413 42.059 0.265 0.000 1.151 324 L HN 0.226 nan 8.230 nan 0.000 0.453 325 W N 3.040 124.279 121.300 -0.101 0.000 2.967 325 W HA 0.449 5.109 4.660 0.000 0.000 0.342 325 W C -1.324 175.109 176.519 -0.144 0.000 1.162 325 W CA -0.341 56.932 57.345 -0.121 0.000 1.085 325 W CB 2.432 31.797 29.460 -0.160 0.000 1.460 325 W HN 0.246 nan 8.180 nan 0.000 0.584 326 D N 2.396 122.387 120.400 -0.682 0.000 2.328 326 D HA 0.059 4.699 4.640 0.000 0.000 0.243 326 D C 0.462 176.514 176.300 -0.413 0.000 1.324 326 D CA -0.124 53.618 54.000 -0.429 0.000 0.966 326 D CB 1.458 42.014 40.800 -0.406 0.000 1.324 326 D HN 0.486 nan 8.370 nan 0.000 0.549 327 Q N 1.595 121.359 119.800 -0.059 0.000 2.170 327 Q HA -0.203 4.137 4.340 0.000 0.000 0.203 327 Q C 1.005 177.033 176.000 0.048 0.000 0.976 327 Q CA 1.574 57.445 55.803 0.114 0.000 0.858 327 Q CB 0.497 29.314 28.738 0.131 0.000 0.907 327 Q HN 0.412 nan 8.270 nan 0.000 0.433 328 Q N -0.021 119.771 119.800 -0.014 0.000 2.084 328 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 328 Q C 1.729 177.713 176.000 -0.027 0.000 0.978 328 Q CA 1.078 56.877 55.803 -0.006 0.000 0.844 328 Q CB -0.160 28.568 28.738 -0.017 0.000 0.898 328 Q HN 0.258 nan 8.270 nan 0.000 0.426 329 L N -1.127 120.041 121.223 -0.092 0.000 2.307 329 L HA 0.134 4.474 4.340 0.000 0.000 0.211 329 L C 1.045 177.842 176.870 -0.121 0.000 1.099 329 L CA 1.331 56.105 54.840 -0.109 0.000 0.816 329 L CB 0.299 42.266 42.059 -0.153 0.000 0.952 329 L HN 0.190 nan 8.230 nan 0.000 0.455 330 L N -1.858 119.265 121.223 -0.166 0.000 2.966 330 L HA 0.468 4.808 4.340 0.000 0.000 0.262 330 L C 1.171 178.187 176.870 0.244 0.000 1.165 330 L CA 0.140 54.929 54.840 -0.086 0.000 0.978 330 L CB -0.054 41.676 42.059 -0.549 0.000 1.337 330 L HN 0.288 nan 8.230 nan 0.000 0.563 331 G N 0.759 109.709 108.800 0.251 0.000 2.552 331 G HA2 -0.333 3.627 3.960 0.000 0.000 0.265 331 G HA3 -0.333 3.627 3.960 0.000 0.000 0.265 331 G C -1.142 174.111 174.900 0.589 0.000 1.234 331 G CA 0.128 45.443 45.100 0.358 0.000 0.944 331 G HN 0.186 nan 8.290 nan 0.000 0.568 332 W N 3.308 124.755 121.300 0.246 0.000 2.387 332 W HA 0.542 5.202 4.660 0.000 0.000 0.285 332 W C -1.906 174.644 176.519 0.053 0.000 1.011 332 W CA -2.036 55.382 57.345 0.121 0.000 1.576 332 W CB -0.083 29.411 29.460 0.057 0.000 1.540 332 W HN 0.715 nan 8.180 nan 0.000 0.383 333 P HA 0.229 nan 4.420 nan 0.000 0.272 333 P C 0.690 178.078 177.300 0.146 0.000 1.223 333 P CA 0.111 63.349 63.100 0.230 0.000 0.784 333 P CB 1.285 33.136 31.700 0.252 0.000 0.923 334 A N 2.304 125.155 122.820 0.053 0.000 1.978 334 A HA -0.146 4.174 4.320 0.000 0.000 0.220 334 A C 2.092 179.677 177.584 0.002 0.000 1.170 334 A CA 1.720 53.749 52.037 -0.014 0.000 0.636 334 A CB -1.365 17.617 19.000 -0.030 0.000 0.810 334 A HN 0.440 nan 8.150 nan 0.000 0.448 335 V N -0.270 119.656 119.914 0.021 0.000 2.867 335 V HA 0.002 4.122 4.120 0.000 0.000 0.260 335 V C 0.623 176.731 176.094 0.024 0.000 1.099 335 V CA 1.020 63.307 62.300 -0.022 0.000 1.122 335 V CB -0.422 31.403 31.823 0.002 0.000 0.708 335 V HN 0.441 nan 8.190 nan 0.000 0.490 336 L N 0.935 122.187 121.223 0.048 0.000 2.272 336 L HA 0.424 4.764 4.340 0.000 0.000 0.284 336 L C 1.350 178.354 176.870 0.222 0.000 1.045 336 L CA -0.223 54.647 54.840 0.050 0.000 0.842 336 L CB 0.973 42.877 42.059 -0.258 0.000 1.224 336 L HN 0.119 nan 8.230 nan 0.000 0.430 337 R N 1.456 122.049 120.500 0.155 0.000 2.189 337 R HA 0.072 4.413 4.340 0.000 0.000 0.218 337 R C -0.043 176.401 176.300 0.239 0.000 1.074 337 R CA 0.802 56.996 56.100 0.157 0.000 0.991 337 R CB 0.198 30.537 30.300 0.065 0.000 0.883 337 R HN 0.500 nan 8.270 nan 0.000 0.457 338 K N 0.493 120.977 120.400 0.141 0.000 2.502 338 K HA 0.399 4.719 4.320 0.000 0.000 0.257 338 K C -1.248 175.218 176.600 -0.224 0.000 0.938 338 K CA -0.590 55.719 56.287 0.037 0.000 0.819 338 K CB 2.542 35.038 32.500 -0.007 0.000 1.333 338 K HN -0.122 nan 8.250 nan 0.000 0.434 339 L N 3.765 124.749 121.223 -0.399 0.000 2.295 339 L HA 0.435 4.775 4.340 0.000 0.000 0.281 339 L C 0.869 177.560 176.870 -0.297 0.000 1.018 339 L CA -0.444 54.098 54.840 -0.496 0.000 0.841 339 L CB 1.089 42.680 42.059 -0.781 0.000 1.218 339 L HN 0.555 nan 8.230 nan 0.000 0.424 340 R N 2.483 122.842 120.500 -0.235 0.000 2.105 340 R HA 0.191 4.531 4.340 0.000 0.000 0.214 340 R C -0.028 176.295 176.300 0.038 0.000 1.091 340 R CA 0.732 56.744 56.100 -0.146 0.000 1.007 340 R CB 0.498 30.630 30.300 -0.280 0.000 0.912 340 R HN 0.321 nan 8.270 nan 0.000 0.450 341 F N 2.068 121.920 119.950 -0.164 0.000 2.579 341 F HA 0.302 4.829 4.527 0.000 0.000 0.325 341 F C -0.773 174.945 175.800 -0.137 0.000 1.162 341 F CA -0.781 57.073 58.000 -0.242 0.000 0.946 341 F CB 1.786 40.666 39.000 -0.199 0.000 1.211 341 F HN -0.092 nan 8.300 nan 0.000 0.447 342 T N 2.312 116.643 114.554 -0.371 0.000 2.916 342 T HA 0.819 5.169 4.350 0.000 0.000 0.292 342 T C -0.292 174.174 174.700 -0.390 0.000 1.064 342 T CA -0.904 61.017 62.100 -0.298 0.000 1.011 342 T CB 1.688 70.475 68.868 -0.134 0.000 1.152 342 T HN 0.736 nan 8.240 nan 0.000 0.510 343 A N 1.140 123.789 122.820 -0.285 0.000 2.386 343 A HA 0.593 4.914 4.320 0.000 0.000 0.248 343 A C 0.147 177.636 177.584 -0.157 0.000 1.082 343 A CA -0.612 51.274 52.037 -0.251 0.000 0.789 343 A CB 0.007 18.883 19.000 -0.206 0.000 1.025 343 A HN 0.873 nan 8.150 nan 0.000 0.490 344 V N 5.112 124.956 119.914 -0.116 0.000 2.383 344 V HA 0.292 4.413 4.120 0.000 0.000 0.275 344 V C -1.214 174.901 176.094 0.035 0.000 1.036 344 V CA -0.931 61.372 62.300 0.005 0.000 0.889 344 V CB 0.657 32.565 31.823 0.141 0.000 0.985 344 V HN 1.010 nan 8.190 nan 0.000 0.459 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.116 63.100 0.026 0.000 0.800 345 P CB 0.000 31.709 31.700 0.015 0.000 0.726