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 1ki3_1_B DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGXX XDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSSXAPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSXX XXXXXXXXXX XXAGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.316 176.300 0.027 0.000 1.140 46 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 46 M CB 0.000 32.564 32.600 -0.061 0.000 1.302 47 P HA 0.474 nan 4.420 nan 0.000 0.271 47 P C 0.113 177.473 177.300 0.099 0.000 1.226 47 P CA 0.339 63.474 63.100 0.058 0.000 0.765 47 P CB 0.442 32.165 31.700 0.038 0.000 0.835 48 T N 0.951 115.564 114.554 0.100 0.000 2.899 48 T HA 0.606 4.956 4.350 0.000 0.000 0.284 48 T C -0.457 174.280 174.700 0.061 0.000 1.004 48 T CA -0.782 61.382 62.100 0.107 0.000 1.043 48 T CB 0.825 69.754 68.868 0.102 0.000 1.013 48 T HN 0.282 nan 8.240 nan 0.000 0.518 49 L N 2.289 123.542 121.223 0.051 0.000 2.436 49 L HA 0.679 5.019 4.340 0.000 0.000 0.268 49 L C -1.545 175.346 176.870 0.036 0.000 0.974 49 L CA -1.032 53.831 54.840 0.038 0.000 0.826 49 L CB 2.033 44.120 42.059 0.047 0.000 1.291 49 L HN 0.814 nan 8.230 nan 0.000 0.406 50 L N 5.380 126.619 121.223 0.027 0.000 2.319 50 L HA 0.622 4.963 4.340 0.000 0.000 0.281 50 L C -1.077 175.813 176.870 0.033 0.000 1.005 50 L CA -0.342 54.517 54.840 0.031 0.000 0.828 50 L CB 1.384 43.450 42.059 0.012 0.000 1.227 50 L HN 0.843 nan 8.230 nan 0.000 0.415 51 R N 3.722 124.256 120.500 0.056 0.000 2.540 51 R HA 0.800 5.140 4.340 0.000 0.000 0.287 51 R C -1.212 175.107 176.300 0.031 0.000 0.980 51 R CA -0.774 55.355 56.100 0.048 0.000 0.966 51 R CB 2.441 32.770 30.300 0.048 0.000 1.106 51 R HN 0.499 nan 8.270 nan 0.000 0.480 52 V N 3.369 123.286 119.914 0.005 0.000 2.612 52 V HA 0.279 4.399 4.120 0.000 0.000 0.301 52 V C -1.456 174.688 176.094 0.083 0.000 1.059 52 V CA -0.946 61.390 62.300 0.060 0.000 0.886 52 V CB 1.539 33.387 31.823 0.041 0.000 1.007 52 V HN 0.636 nan 8.190 nan 0.000 0.426 53 Y N 4.629 125.058 120.300 0.215 0.000 2.331 53 Y HA 0.667 5.217 4.550 0.000 0.000 0.338 53 Y C -0.006 176.000 175.900 0.176 0.000 0.976 53 Y CA -0.718 57.513 58.100 0.219 0.000 1.137 53 Y CB 1.585 40.124 38.460 0.133 0.000 1.172 53 Y HN 0.474 nan 8.280 nan 0.000 0.478 54 I N 4.063 124.827 120.570 0.323 0.000 2.315 54 I HA 0.243 4.413 4.170 0.000 0.000 0.291 54 I C -0.035 176.205 176.117 0.204 0.000 1.006 54 I CA 0.135 61.578 61.300 0.238 0.000 1.265 54 I CB 0.516 38.644 38.000 0.212 0.000 1.387 54 I HN 0.644 nan 8.210 nan 0.000 0.475 55 D N 3.406 123.883 120.400 0.129 0.000 2.732 55 D HA 0.816 5.456 4.640 0.000 0.000 0.292 55 D C -0.354 175.821 176.300 -0.208 0.000 1.135 55 D CA -0.044 53.967 54.000 0.019 0.000 1.071 55 D CB 2.653 43.498 40.800 0.074 0.000 1.457 55 D HN 0.649 nan 8.370 nan 0.000 0.547 56 G N 0.249 108.637 108.800 -0.687 0.000 2.371 56 G HA2 0.023 3.983 3.960 0.000 0.000 0.663 56 G HA3 0.023 3.983 3.960 0.000 0.000 0.663 56 G C -3.047 171.357 174.900 -0.827 0.000 1.311 56 G CA -1.020 43.425 45.100 -1.091 0.000 0.985 56 G HN 0.338 nan 8.290 nan 0.000 0.566 57 P HA 0.195 nan 4.420 nan 0.000 0.269 57 P C 0.039 177.343 177.300 0.007 0.000 1.217 57 P CA -0.108 62.961 63.100 -0.051 0.000 0.783 57 P CB 0.145 31.886 31.700 0.069 0.000 0.898 58 H N 0.169 119.402 119.070 0.273 0.000 2.615 58 H HA 0.340 4.897 4.556 0.000 0.000 0.363 58 H C 1.084 176.548 175.328 0.228 0.000 1.148 58 H CA -0.144 56.033 56.048 0.216 0.000 1.401 58 H CB -0.183 29.731 29.762 0.253 0.000 1.461 58 H HN 0.785 nan 8.280 nan 0.000 0.588 59 G N 1.881 110.787 108.800 0.176 0.000 2.141 59 G HA2 -0.261 3.700 3.960 0.000 0.000 0.242 59 G HA3 -0.261 3.700 3.960 0.000 0.000 0.242 59 G C 0.734 175.556 174.900 -0.130 0.000 0.982 59 G CA 0.390 45.559 45.100 0.113 0.000 0.662 59 G HN 0.602 nan 8.290 nan 0.000 0.527 60 M N -0.220 119.182 119.600 -0.331 0.000 2.492 60 M HA 0.342 4.822 4.480 0.000 0.000 0.255 60 M C 1.778 177.845 176.300 -0.389 0.000 1.139 60 M CA 1.300 56.274 55.300 -0.543 0.000 1.096 60 M CB 0.551 32.634 32.600 -0.862 0.000 1.360 60 M HN 1.225 nan 8.290 nan 0.000 0.480 61 G N 1.475 110.134 108.800 -0.236 0.000 2.173 61 G HA2 -0.183 3.777 3.960 0.000 0.000 0.174 61 G HA3 -0.183 3.777 3.960 0.000 0.000 0.174 61 G C 0.530 175.460 174.900 0.050 0.000 1.025 61 G CA -0.006 45.072 45.100 -0.038 0.000 0.706 61 G HN 0.433 nan 8.290 nan 0.000 0.499 62 K N -0.060 120.303 120.400 -0.062 0.000 2.155 62 K HA -0.035 4.285 4.320 0.000 0.000 0.203 62 K C 2.767 179.453 176.600 0.143 0.000 1.052 62 K CA 1.766 58.113 56.287 0.100 0.000 0.948 62 K CB -0.269 32.246 32.500 0.026 0.000 0.728 62 K HN 0.554 nan 8.250 nan 0.000 0.448 63 T N -0.650 113.980 114.554 0.127 0.000 2.777 63 T HA -0.111 4.239 4.350 0.000 0.000 0.266 63 T C 2.132 176.886 174.700 0.091 0.000 1.040 63 T CA 1.657 63.850 62.100 0.156 0.000 1.141 63 T CB -0.735 68.236 68.868 0.171 0.000 0.868 63 T HN 0.038 nan 8.240 nan 0.000 0.444 64 T N 2.804 117.405 114.554 0.078 0.000 2.614 64 T HA -0.156 4.194 4.350 0.000 0.000 0.263 64 T C 2.480 177.186 174.700 0.011 0.000 1.055 64 T CA 2.534 64.661 62.100 0.045 0.000 1.162 64 T CB -1.338 67.561 68.868 0.052 0.000 0.863 64 T HN 0.802 nan 8.240 nan 0.000 0.414 65 T N 2.097 116.680 114.554 0.048 0.000 2.592 65 T HA -0.285 4.065 4.350 0.000 0.000 0.267 65 T C 2.204 176.870 174.700 -0.058 0.000 1.060 65 T CA 2.698 64.807 62.100 0.015 0.000 1.167 65 T CB -1.724 67.189 68.868 0.075 0.000 0.863 65 T HN 0.615 nan 8.240 nan 0.000 0.431 66 T N 0.101 114.606 114.554 -0.082 0.000 2.803 66 T HA -0.181 4.169 4.350 0.000 0.000 0.269 66 T C 2.081 176.560 174.700 -0.369 0.000 1.052 66 T CA 1.231 63.191 62.100 -0.233 0.000 1.136 66 T CB -0.487 68.210 68.868 -0.285 0.000 0.864 66 T HN 0.381 nan 8.240 nan 0.000 0.467 67 Q N 1.463 121.085 119.800 -0.297 0.000 1.967 67 Q HA 0.068 4.408 4.340 0.000 0.000 0.202 67 Q C 2.672 178.583 176.000 -0.148 0.000 0.985 67 Q CA 1.342 57.004 55.803 -0.236 0.000 0.839 67 Q CB -0.884 27.801 28.738 -0.089 0.000 0.906 67 Q HN 0.533 nan 8.270 nan 0.000 0.423 68 L N 0.407 121.573 121.223 -0.094 0.000 2.051 68 L HA -0.250 4.090 4.340 0.000 0.000 0.214 68 L C 2.544 179.364 176.870 -0.085 0.000 1.076 68 L CA 0.982 55.780 54.840 -0.069 0.000 0.758 68 L CB -0.754 41.275 42.059 -0.049 0.000 0.890 68 L HN 0.171 nan 8.230 nan 0.000 0.433 69 L N -0.542 120.615 121.223 -0.110 0.000 2.017 69 L HA -0.157 4.183 4.340 0.000 0.000 0.208 69 L C 2.376 179.177 176.870 -0.115 0.000 1.073 69 L CA 1.475 56.249 54.840 -0.110 0.000 0.745 69 L CB -0.260 41.725 42.059 -0.123 0.000 0.894 69 L HN -0.088 nan 8.230 nan 0.000 0.432 70 V N -0.390 119.429 119.914 -0.158 0.000 2.548 70 V HA -0.205 3.915 4.120 0.000 0.000 0.249 70 V C 2.664 178.706 176.094 -0.087 0.000 1.055 70 V CA 1.271 63.487 62.300 -0.139 0.000 1.065 70 V CB -1.023 30.679 31.823 -0.201 0.000 0.681 70 V HN 0.562 nan 8.190 nan 0.000 0.462 71 A N -0.381 122.392 122.820 -0.080 0.000 2.084 71 A HA -0.090 4.230 4.320 0.000 0.000 0.221 71 A C 1.220 178.779 177.584 -0.042 0.000 1.161 71 A CA 0.977 52.984 52.037 -0.049 0.000 0.653 71 A CB -0.548 18.426 19.000 -0.043 0.000 0.802 71 A HN 0.423 nan 8.150 nan 0.000 0.457 72 L N -0.109 121.084 121.223 -0.049 0.000 2.410 72 L HA 0.458 4.798 4.340 0.000 0.000 0.273 72 L C 0.714 177.562 176.870 -0.036 0.000 1.144 72 L CA 0.732 55.548 54.840 -0.041 0.000 0.863 72 L CB -0.014 42.017 42.059 -0.047 0.000 1.140 72 L HN 0.407 nan 8.230 nan 0.000 0.463 78 I N 2.143 122.690 120.570 -0.040 0.000 2.392 78 I HA 0.591 4.761 4.170 0.000 0.000 0.295 78 I C -0.906 175.182 176.117 -0.048 0.000 0.985 78 I CA -0.683 60.587 61.300 -0.050 0.000 1.221 78 I CB 1.441 39.407 38.000 -0.057 0.000 1.366 78 I HN -0.117 nan 8.210 nan 0.000 0.467 79 V N 6.646 126.522 119.914 -0.063 0.000 3.001 79 V HA 0.385 4.505 4.120 0.000 0.000 0.314 79 V C -1.308 174.766 176.094 -0.032 0.000 1.099 79 V CA -0.811 61.459 62.300 -0.050 0.000 0.989 79 V CB 1.916 33.692 31.823 -0.080 0.000 1.040 79 V HN 0.546 nan 8.190 nan 0.000 0.434 80 Y N 1.924 122.118 120.300 -0.178 0.000 2.341 80 Y HA 0.680 5.230 4.550 0.000 0.000 0.338 80 Y C -0.490 175.254 175.900 -0.260 0.000 0.965 80 Y CA -1.634 56.345 58.100 -0.203 0.000 1.108 80 Y CB 1.890 40.285 38.460 -0.108 0.000 1.180 80 Y HN 0.326 nan 8.280 nan 0.000 0.458 81 V N 9.838 129.473 119.914 -0.464 0.000 2.270 81 V HA 0.285 4.405 4.120 0.000 0.000 0.263 81 V C -2.003 173.640 176.094 -0.752 0.000 1.066 81 V CA -1.644 60.210 62.300 -0.744 0.000 0.857 81 V CB 0.310 31.515 31.823 -1.030 0.000 1.099 81 V HN 0.648 nan 8.190 nan 0.000 0.476 82 P HA 0.117 nan 4.420 nan 0.000 0.274 82 P C -0.078 177.152 177.300 -0.117 0.000 1.260 82 P CA -0.394 62.268 63.100 -0.729 0.000 0.793 82 P CB 1.217 32.560 31.700 -0.594 0.000 1.048 83 E N 1.257 121.425 120.200 -0.054 0.000 2.324 83 E HA 0.077 4.427 4.350 0.000 0.000 0.271 83 E C -1.525 174.890 176.600 -0.307 0.000 1.028 83 E CA -1.773 54.595 56.400 -0.053 0.000 0.890 83 E CB 0.208 29.892 29.700 -0.027 0.000 1.004 83 E HN 0.285 nan 8.360 nan 0.000 0.431 84 P HA -0.050 nan 4.420 nan 0.000 0.231 84 P C 0.669 177.313 177.300 -1.094 0.000 1.756 84 P CA 0.109 62.793 63.100 -0.694 0.000 0.990 84 P CB 0.194 31.513 31.700 -0.635 0.000 1.973 85 M N 0.471 119.593 119.600 -0.797 0.000 2.080 85 M HA -0.111 4.370 4.480 0.000 0.000 0.260 85 M C 1.584 177.730 176.300 -0.258 0.000 1.068 85 M CA 1.953 56.942 55.300 -0.519 0.000 1.109 85 M CB -1.604 30.882 32.600 -0.189 0.000 1.342 85 M HN 0.126 nan 8.290 nan 0.000 0.405 86 T N -0.591 113.832 114.554 -0.218 0.000 2.822 86 T HA -0.217 4.133 4.350 0.000 0.000 0.270 86 T C 1.526 176.166 174.700 -0.101 0.000 1.064 86 T CA 1.328 63.353 62.100 -0.126 0.000 1.131 86 T CB -0.470 68.326 68.868 -0.121 0.000 0.858 86 T HN 0.361 nan 8.240 nan 0.000 0.483 87 Y N 0.403 120.550 120.300 -0.256 0.000 2.153 87 Y HA -0.094 4.457 4.550 0.000 0.000 0.289 87 Y C 2.019 177.955 175.900 0.061 0.000 1.127 87 Y CA 1.098 59.112 58.100 -0.143 0.000 1.131 87 Y CB -0.274 38.056 38.460 -0.215 0.000 0.995 87 Y HN 0.189 nan 8.280 nan 0.000 0.505 88 W N 0.684 121.996 121.300 0.019 0.000 2.342 88 W HA -0.143 4.517 4.660 0.000 0.000 0.297 88 W C 2.276 178.750 176.519 -0.075 0.000 1.213 88 W CA 1.047 58.376 57.345 -0.026 0.000 1.251 88 W CB -0.993 28.471 29.460 0.007 0.000 1.136 88 W HN 0.103 nan 8.180 nan 0.000 0.526 89 R N -0.617 119.967 120.500 0.140 0.000 2.066 89 R HA 0.032 4.372 4.340 0.000 0.000 0.224 89 R C 1.791 178.079 176.300 -0.020 0.000 1.122 89 R CA 1.401 57.532 56.100 0.052 0.000 0.974 89 R CB -0.875 29.445 30.300 0.033 0.000 0.871 89 R HN 0.168 nan 8.270 nan 0.000 0.435 90 V N 0.417 120.290 119.914 -0.068 0.000 3.669 90 V HA 0.021 4.141 4.120 0.000 0.000 0.203 90 V C 2.344 178.328 176.094 -0.184 0.000 1.149 90 V CA -0.001 62.238 62.300 -0.100 0.000 1.346 90 V CB -0.901 30.877 31.823 -0.076 0.000 1.510 90 V HN 0.006 nan 8.190 nan 0.000 0.506 91 L N 1.230 122.326 121.223 -0.212 0.000 2.082 91 L HA -0.257 4.083 4.340 0.000 0.000 0.223 91 L C 2.351 178.909 176.870 -0.520 0.000 1.086 91 L CA 2.351 57.023 54.840 -0.280 0.000 0.793 91 L CB -1.185 40.780 42.059 -0.156 0.000 0.896 91 L HN 0.622 nan 8.230 nan 0.000 0.441 92 G N -2.195 105.995 108.800 -1.016 0.000 2.510 92 G HA2 0.358 4.318 3.960 0.000 0.000 0.212 92 G HA3 0.358 4.318 3.960 0.000 0.000 0.212 92 G C 0.896 175.563 174.900 -0.388 0.000 1.151 92 G CA 0.783 45.242 45.100 -1.067 0.000 0.817 92 G HN 0.530 nan 8.290 nan 0.000 0.534 93 A N -1.211 121.446 122.820 -0.272 0.000 2.098 93 A HA 0.733 5.053 4.320 0.000 0.000 0.179 93 A C -0.088 177.441 177.584 -0.092 0.000 1.358 93 A CA 0.820 52.783 52.037 -0.125 0.000 1.998 93 A CB 0.496 19.454 19.000 -0.070 0.000 2.323 93 A HN 0.907 nan 8.150 nan 0.000 0.955 94 S N 0.346 116.014 115.700 -0.052 0.000 2.240 94 S HA 0.411 4.881 4.470 0.000 0.000 0.281 94 S C -1.562 173.035 174.600 -0.004 0.000 0.842 94 S CA 0.159 58.341 58.200 -0.030 0.000 0.942 94 S CB 0.037 63.220 63.200 -0.028 0.000 1.241 94 S HN 0.801 nan 8.310 nan 0.000 0.407 95 E N 1.834 122.043 120.200 0.015 0.000 2.389 95 E HA -0.163 4.187 4.350 0.000 0.000 0.243 95 E C 0.935 177.557 176.600 0.037 0.000 1.154 95 E CA 1.332 57.753 56.400 0.036 0.000 0.723 95 E CB -2.629 27.085 29.700 0.023 0.000 1.261 95 E HN 0.770 nan 8.360 nan 0.000 0.390 96 T N -0.019 114.559 114.554 0.040 0.000 2.685 96 T HA -0.161 4.189 4.350 0.000 0.000 0.268 96 T C 1.997 176.682 174.700 -0.026 0.000 1.034 96 T CA 1.642 63.740 62.100 -0.004 0.000 1.149 96 T CB -0.089 68.767 68.868 -0.020 0.000 0.860 96 T HN 0.404 nan 8.240 nan 0.000 0.449 97 I N 0.988 121.567 120.570 0.014 0.000 2.546 97 I HA -0.062 4.108 4.170 0.000 0.000 0.255 97 I C 2.818 179.027 176.117 0.152 0.000 1.163 97 I CA 0.771 62.094 61.300 0.037 0.000 1.457 97 I CB -0.438 37.615 38.000 0.089 0.000 1.092 97 I HN 0.197 nan 8.210 nan 0.000 0.434 98 A N 0.988 123.869 122.820 0.103 0.000 1.970 98 A HA -0.185 4.135 4.320 0.000 0.000 0.216 98 A C 2.076 179.714 177.584 0.090 0.000 1.170 98 A CA 1.638 53.734 52.037 0.098 0.000 0.645 98 A CB -0.607 18.421 19.000 0.047 0.000 0.816 98 A HN 0.415 nan 8.150 nan 0.000 0.447 99 N N 0.622 119.352 118.700 0.049 0.000 2.084 99 N HA -0.128 4.612 4.740 0.000 0.000 0.190 99 N C 1.481 177.002 175.510 0.018 0.000 1.030 99 N CA 1.923 54.989 53.050 0.027 0.000 0.849 99 N CB -0.410 38.080 38.487 0.004 0.000 1.012 99 N HN 0.510 nan 8.380 nan 0.000 0.423 100 I N -0.488 120.069 120.570 -0.021 0.000 2.076 100 I HA -0.344 3.826 4.170 0.000 0.000 0.237 100 I C 1.648 177.709 176.117 -0.094 0.000 1.059 100 I CA 1.402 62.635 61.300 -0.112 0.000 1.317 100 I CB -0.526 37.317 38.000 -0.261 0.000 1.037 100 I HN 0.173 nan 8.210 nan 0.000 0.398 101 Y N 0.846 121.133 120.300 -0.022 0.000 2.256 101 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 101 Y C 2.817 178.735 175.900 0.031 0.000 1.155 101 Y CA 1.755 59.853 58.100 -0.003 0.000 1.203 101 Y CB -0.955 37.487 38.460 -0.030 0.000 0.980 101 Y HN 0.186 nan 8.280 nan 0.000 0.530 102 T N -1.357 113.293 114.554 0.160 0.000 2.770 102 T HA -0.131 4.219 4.350 0.000 0.000 0.258 102 T C 1.948 176.736 174.700 0.145 0.000 1.039 102 T CA 1.843 64.021 62.100 0.130 0.000 1.143 102 T CB -0.537 68.377 68.868 0.077 0.000 0.866 102 T HN 0.315 nan 8.240 nan 0.000 0.428 103 T N 2.028 116.633 114.554 0.085 0.000 2.652 103 T HA -0.184 4.166 4.350 0.000 0.000 0.267 103 T C 2.102 176.837 174.700 0.058 0.000 1.039 103 T CA 1.638 63.773 62.100 0.057 0.000 1.153 103 T CB -0.425 68.458 68.868 0.026 0.000 0.863 103 T HN 0.293 nan 8.240 nan 0.000 0.428 104 Q N 0.328 120.159 119.800 0.051 0.000 2.135 104 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 104 Q C 1.949 177.995 176.000 0.077 0.000 0.981 104 Q CA 1.952 57.779 55.803 0.040 0.000 0.856 104 Q CB -0.424 28.323 28.738 0.014 0.000 0.902 104 Q HN 0.761 nan 8.270 nan 0.000 0.425 105 H N -0.298 118.794 119.070 0.036 0.000 2.299 105 H HA 0.062 4.618 4.556 0.000 0.000 0.302 105 H C 1.802 177.145 175.328 0.025 0.000 1.078 105 H CA 1.922 57.994 56.048 0.041 0.000 1.323 105 H CB 0.122 29.918 29.762 0.056 0.000 1.381 105 H HN 0.178 nan 8.280 nan 0.000 0.498 106 R N 0.036 120.583 120.500 0.077 0.000 2.139 106 R HA -0.127 4.213 4.340 0.000 0.000 0.243 106 R C 2.343 178.616 176.300 -0.046 0.000 1.145 106 R CA 1.178 57.282 56.100 0.007 0.000 0.976 106 R CB -0.369 29.961 30.300 0.049 0.000 0.866 106 R HN 0.379 nan 8.270 nan 0.000 0.449 107 L N 1.251 122.457 121.223 -0.028 0.000 2.056 107 L HA -0.180 4.160 4.340 0.000 0.000 0.207 107 L C 1.110 177.943 176.870 -0.062 0.000 1.078 107 L CA 1.909 56.730 54.840 -0.032 0.000 0.749 107 L CB -0.560 41.492 42.059 -0.012 0.000 0.901 107 L HN 0.168 nan 8.230 nan 0.000 0.433 108 D N -0.650 119.691 120.400 -0.099 0.000 2.269 108 D HA -0.173 4.467 4.640 0.000 0.000 0.208 108 D C 2.090 178.302 176.300 -0.147 0.000 0.963 108 D CA 0.728 54.658 54.000 -0.117 0.000 0.864 108 D CB 0.149 40.876 40.800 -0.121 0.000 0.936 108 D HN 0.281 nan 8.370 nan 0.000 0.505 109 Q N -0.380 119.302 119.800 -0.197 0.000 2.389 109 Q HA 0.182 4.522 4.340 0.000 0.000 0.204 109 Q C 1.065 177.016 176.000 -0.081 0.000 0.944 109 Q CA 0.704 56.413 55.803 -0.157 0.000 0.908 109 Q CB 0.130 28.763 28.738 -0.176 0.000 1.002 109 Q HN 0.287 nan 8.270 nan 0.000 0.493 110 G N 0.372 109.133 108.800 -0.066 0.000 2.182 110 G HA2 -0.311 3.649 3.960 0.000 0.000 0.248 110 G HA3 -0.311 3.649 3.960 0.000 0.000 0.248 110 G C 0.376 175.259 174.900 -0.028 0.000 1.042 110 G CA 0.568 45.645 45.100 -0.039 0.000 0.775 110 G HN 0.442 nan 8.290 nan 0.000 0.501 111 E N -1.159 119.024 120.200 -0.028 0.000 2.473 111 E HA 0.441 4.791 4.350 0.000 0.000 0.204 111 E C 0.935 177.532 176.600 -0.004 0.000 0.994 111 E CA 0.044 56.437 56.400 -0.012 0.000 0.945 111 E CB 0.917 30.613 29.700 -0.007 0.000 0.990 111 E HN 0.599 nan 8.360 nan 0.000 0.493 112 I N 0.926 121.492 120.570 -0.007 0.000 2.647 112 I HA 0.211 4.381 4.170 0.000 0.000 0.295 112 I C -0.717 175.399 176.117 -0.003 0.000 1.078 112 I CA -0.812 60.488 61.300 0.000 0.000 1.048 112 I CB 1.846 39.850 38.000 0.007 0.000 1.239 112 I HN -0.030 nan 8.210 nan 0.000 0.421 113 S N 4.819 120.520 115.700 0.001 0.000 2.646 113 S HA 0.500 4.970 4.470 0.000 0.000 0.276 113 S C 1.105 175.708 174.600 0.005 0.000 1.222 113 S CA -0.072 58.129 58.200 0.001 0.000 1.014 113 S CB 1.789 64.991 63.200 0.003 0.000 0.991 113 S HN 0.812 nan 8.310 nan 0.000 0.533 114 A N 2.322 125.146 122.820 0.006 0.000 1.929 114 A HA -0.096 4.225 4.320 0.000 0.000 0.221 114 A C 2.177 179.773 177.584 0.019 0.000 1.211 114 A CA 2.398 54.443 52.037 0.013 0.000 0.657 114 A CB -1.931 17.078 19.000 0.015 0.000 0.827 114 A HN 1.247 nan 8.150 nan 0.000 0.462 115 G N -0.855 107.955 108.800 0.017 0.000 2.422 115 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 115 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 115 G C 1.129 176.039 174.900 0.017 0.000 1.146 115 G CA 1.219 46.330 45.100 0.018 0.000 0.769 115 G HN 0.513 nan 8.290 nan 0.000 0.547 116 D N 0.923 121.331 120.400 0.014 0.000 2.149 116 D HA 0.037 4.677 4.640 0.000 0.000 0.201 116 D C 2.755 179.065 176.300 0.017 0.000 0.972 116 D CA 1.136 55.145 54.000 0.014 0.000 0.835 116 D CB -0.340 40.467 40.800 0.012 0.000 0.966 116 D HN 0.317 nan 8.370 nan 0.000 0.476 117 A N 0.962 123.793 122.820 0.017 0.000 1.930 117 A HA 0.135 4.455 4.320 0.000 0.000 0.215 117 A C 2.269 179.869 177.584 0.026 0.000 1.176 117 A CA 1.602 53.650 52.037 0.019 0.000 0.632 117 A CB -0.525 18.484 19.000 0.015 0.000 0.819 117 A HN 0.200 nan 8.150 nan 0.000 0.445 118 A N -0.448 122.391 122.820 0.031 0.000 1.865 118 A HA -0.078 4.242 4.320 0.000 0.000 0.217 118 A C 2.213 179.823 177.584 0.044 0.000 1.191 118 A CA 1.896 53.960 52.037 0.044 0.000 0.623 118 A CB -1.106 17.921 19.000 0.045 0.000 0.826 118 A HN 0.406 nan 8.150 nan 0.000 0.444 119 V N -0.397 119.537 119.914 0.032 0.000 2.490 119 V HA -0.196 3.924 4.120 0.000 0.000 0.250 119 V C 2.531 178.644 176.094 0.032 0.000 1.061 119 V CA 1.927 64.244 62.300 0.029 0.000 1.064 119 V CB -0.261 31.574 31.823 0.020 0.000 0.670 119 V HN 0.384 nan 8.190 nan 0.000 0.461 120 V N -1.187 118.743 119.914 0.028 0.000 2.488 120 V HA -0.186 3.934 4.120 0.000 0.000 0.246 120 V C 2.341 178.450 176.094 0.025 0.000 1.046 120 V CA 1.439 63.753 62.300 0.024 0.000 1.053 120 V CB -0.380 31.454 31.823 0.018 0.000 0.679 120 V HN 0.379 nan 8.190 nan 0.000 0.458 121 M N -0.272 119.346 119.600 0.030 0.000 2.073 121 M HA -0.137 4.344 4.480 0.000 0.000 0.259 121 M C 2.530 178.870 176.300 0.066 0.000 1.079 121 M CA 2.351 57.668 55.300 0.029 0.000 1.131 121 M CB -1.536 31.084 32.600 0.034 0.000 1.316 121 M HN 0.450 nan 8.290 nan 0.000 0.415 122 T N -0.147 114.470 114.554 0.104 0.000 2.649 122 T HA -0.203 4.147 4.350 0.000 0.000 0.268 122 T C 2.077 176.896 174.700 0.199 0.000 1.036 122 T CA 2.542 64.750 62.100 0.180 0.000 1.157 122 T CB -0.211 68.728 68.868 0.118 0.000 0.861 122 T HN 0.380 nan 8.240 nan 0.000 0.445 123 S N -0.647 115.121 115.700 0.113 0.000 2.461 123 S HA 0.252 4.722 4.470 0.000 0.000 0.228 123 S C 2.220 176.863 174.600 0.073 0.000 1.005 123 S CA 1.015 59.274 58.200 0.099 0.000 0.942 123 S CB -0.502 62.733 63.200 0.059 0.000 0.776 123 S HN 0.667 nan 8.310 nan 0.000 0.514 124 A N 0.681 123.523 122.820 0.038 0.000 2.014 124 A HA 0.014 4.334 4.320 0.000 0.000 0.218 124 A C 2.143 179.695 177.584 -0.053 0.000 1.163 124 A CA 0.750 52.778 52.037 -0.015 0.000 0.652 124 A CB -0.301 18.673 19.000 -0.043 0.000 0.808 124 A HN 0.466 nan 8.150 nan 0.000 0.449 125 Q N -0.269 119.519 119.800 -0.021 0.000 2.083 125 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 125 Q C 2.057 177.999 176.000 -0.097 0.000 0.969 125 Q CA 0.737 56.471 55.803 -0.115 0.000 0.838 125 Q CB -0.443 28.203 28.738 -0.153 0.000 0.900 125 Q HN 0.577 nan 8.270 nan 0.000 0.436 126 I N 1.332 121.954 120.570 0.087 0.000 2.236 126 I HA -0.272 3.898 4.170 0.000 0.000 0.249 126 I C 1.838 178.012 176.117 0.095 0.000 1.102 126 I CA 1.608 63.002 61.300 0.155 0.000 1.365 126 I CB -0.993 37.133 38.000 0.210 0.000 1.051 126 I HN 0.227 nan 8.210 nan 0.000 0.420 127 T N 0.327 114.928 114.554 0.078 0.000 2.857 127 T HA -0.095 4.255 4.350 0.000 0.000 0.266 127 T C 1.951 176.746 174.700 0.157 0.000 1.048 127 T CA 0.866 63.063 62.100 0.161 0.000 1.139 127 T CB -0.040 68.888 68.868 0.099 0.000 0.874 127 T HN 0.125 nan 8.240 nan 0.000 0.455 128 M N 1.414 120.959 119.600 -0.093 0.000 2.086 128 M HA 0.050 4.530 4.480 0.000 0.000 0.261 128 M C 2.722 178.951 176.300 -0.119 0.000 1.067 128 M CA 1.545 56.652 55.300 -0.322 0.000 1.116 128 M CB -1.690 30.606 32.600 -0.506 0.000 1.348 128 M HN 0.400 nan 8.290 nan 0.000 0.407 129 G N -0.697 108.057 108.800 -0.077 0.000 2.813 129 G HA2 -0.088 3.873 3.960 0.000 0.000 0.209 129 G HA3 -0.088 3.873 3.960 0.000 0.000 0.209 129 G C 1.556 176.433 174.900 -0.039 0.000 1.150 129 G CA 0.043 45.141 45.100 -0.004 0.000 0.785 129 G HN 0.222 nan 8.290 nan 0.000 0.535 130 M N 1.379 120.945 119.600 -0.058 0.000 2.110 130 M HA -0.083 4.397 4.480 0.000 0.000 0.257 130 M C -0.438 175.723 176.300 -0.232 0.000 1.071 130 M CA 1.788 57.009 55.300 -0.132 0.000 1.096 130 M CB -1.323 31.174 32.600 -0.170 0.000 1.300 130 M HN 0.055 nan 8.290 nan 0.000 0.411 131 P HA -0.138 nan 4.420 nan 0.000 0.218 131 P C 1.042 178.436 177.300 0.156 0.000 1.149 131 P CA 1.287 64.255 63.100 -0.221 0.000 0.817 131 P CB -0.345 31.151 31.700 -0.339 0.000 0.785 132 Y N -0.019 120.387 120.300 0.177 0.000 2.163 132 Y HA -0.042 4.508 4.550 0.000 0.000 0.288 132 Y C 2.599 178.535 175.900 0.060 0.000 1.136 132 Y CA 0.471 58.655 58.100 0.139 0.000 1.147 132 Y CB -1.824 36.690 38.460 0.091 0.000 0.987 132 Y HN -0.099 nan 8.280 nan 0.000 0.509 133 A N -0.032 122.905 122.820 0.194 0.000 1.902 133 A HA -0.132 4.188 4.320 0.000 0.000 0.217 133 A C 2.353 179.991 177.584 0.090 0.000 1.181 133 A CA 2.232 54.332 52.037 0.106 0.000 0.623 133 A CB -1.193 17.857 19.000 0.083 0.000 0.818 133 A HN 0.254 nan 8.150 nan 0.000 0.443 134 V N -0.739 119.226 119.914 0.086 0.000 2.453 134 V HA -0.174 3.946 4.120 0.000 0.000 0.247 134 V C 2.558 178.728 176.094 0.127 0.000 1.048 134 V CA 2.236 64.584 62.300 0.080 0.000 1.049 134 V CB -1.725 30.123 31.823 0.042 0.000 0.672 134 V HN 0.529 nan 8.190 nan 0.000 0.457 135 T N 0.180 114.852 114.554 0.196 0.000 2.684 135 T HA -0.260 4.091 4.350 0.000 0.000 0.267 135 T C 1.690 176.501 174.700 0.185 0.000 1.036 135 T CA 2.170 64.412 62.100 0.237 0.000 1.148 135 T CB -0.429 68.630 68.868 0.319 0.000 0.863 135 T HN 0.639 nan 8.240 nan 0.000 0.436 136 D N 0.972 121.454 120.400 0.136 0.000 2.092 136 D HA -0.100 4.540 4.640 0.000 0.000 0.193 136 D C 2.307 178.654 176.300 0.079 0.000 0.994 136 D CA 1.332 55.377 54.000 0.076 0.000 0.828 136 D CB -0.319 40.479 40.800 -0.003 0.000 0.963 136 D HN 0.320 nan 8.370 nan 0.000 0.450 137 A N -0.037 122.825 122.820 0.070 0.000 1.903 137 A HA -0.235 4.085 4.320 0.000 0.000 0.219 137 A C 2.443 180.063 177.584 0.060 0.000 1.191 137 A CA 2.782 54.853 52.037 0.056 0.000 0.638 137 A CB -1.172 17.859 19.000 0.052 0.000 0.823 137 A HN 0.353 nan 8.150 nan 0.000 0.451 138 V N -2.648 117.317 119.914 0.086 0.000 2.788 138 V HA -0.007 4.113 4.120 0.000 0.000 0.251 138 V C 2.218 178.395 176.094 0.138 0.000 1.068 138 V CA 1.327 63.684 62.300 0.095 0.000 1.090 138 V CB -0.851 31.038 31.823 0.111 0.000 0.710 138 V HN 0.390 nan 8.190 nan 0.000 0.467 139 L N 2.149 123.468 121.223 0.160 0.000 2.044 139 L HA 0.235 4.575 4.340 0.000 0.000 0.205 139 L C 2.642 179.610 176.870 0.164 0.000 1.075 139 L CA 2.113 57.079 54.840 0.210 0.000 0.747 139 L CB -1.439 40.747 42.059 0.211 0.000 0.903 139 L HN 0.233 nan 8.230 nan 0.000 0.435 140 A N 0.554 123.433 122.820 0.100 0.000 1.935 140 A HA -0.293 4.027 4.320 0.000 0.000 0.224 140 A C 0.274 177.876 177.584 0.031 0.000 1.324 140 A CA 2.832 54.905 52.037 0.061 0.000 0.686 140 A CB -2.453 16.570 19.000 0.037 0.000 0.837 140 A HN 0.498 nan 8.150 nan 0.000 0.481 141 P HA -0.172 nan 4.420 nan 0.000 0.214 141 P C 0.780 178.016 177.300 -0.106 0.000 1.163 141 P CA 1.852 64.878 63.100 -0.124 0.000 0.889 141 P CB -0.364 31.170 31.700 -0.277 0.000 0.790 142 H N -1.852 117.249 119.070 0.052 0.000 2.561 142 H HA 0.010 4.566 4.556 0.000 0.000 0.278 142 H C 0.576 175.941 175.328 0.062 0.000 1.014 142 H CA -0.183 55.898 56.048 0.055 0.000 1.211 142 H CB -0.457 29.338 29.762 0.054 0.000 1.365 142 H HN 0.085 nan 8.280 nan 0.000 0.594 143 I N 1.737 122.400 120.570 0.155 0.000 2.396 143 I HA 0.151 4.321 4.170 0.000 0.000 0.289 143 I C 1.220 177.392 176.117 0.092 0.000 1.056 143 I CA 0.291 61.662 61.300 0.118 0.000 1.365 143 I CB 0.782 38.842 38.000 0.101 0.000 1.407 143 I HN 0.195 nan 8.210 nan 0.000 0.509 144 G N 4.431 113.287 108.800 0.094 0.000 2.990 144 G HA2 0.613 4.573 3.960 0.000 0.000 0.208 144 G HA3 0.613 4.573 3.960 0.000 0.000 0.208 144 G C -0.002 174.926 174.900 0.047 0.000 1.334 144 G CA -0.636 44.523 45.100 0.098 0.000 1.024 144 G HN 0.690 nan 8.290 nan 0.000 0.574 145 G N -0.616 108.223 108.800 0.065 0.000 2.483 145 G HA2 0.437 4.397 3.960 0.000 0.000 0.248 145 G HA3 0.437 4.397 3.960 0.000 0.000 0.248 145 G C 0.023 174.758 174.900 -0.276 0.000 1.248 145 G CA -0.223 44.860 45.100 -0.028 0.000 0.838 145 G HN 0.541 nan 8.290 nan 0.000 0.566 146 E N -0.097 120.014 120.200 -0.148 0.000 2.438 146 E HA 0.290 4.640 4.350 0.000 0.000 0.261 146 E C 0.873 177.318 176.600 -0.258 0.000 1.103 146 E CA 0.377 56.685 56.400 -0.153 0.000 0.959 146 E CB 1.071 30.771 29.700 -0.001 0.000 0.958 146 E HN 0.485 nan 8.360 nan 0.000 0.447 147 A N 1.560 124.268 122.820 -0.187 0.000 2.018 147 A HA 0.546 4.866 4.320 0.000 0.000 0.201 147 A C 0.551 178.138 177.584 0.004 0.000 1.892 147 A CA 0.651 52.645 52.037 -0.072 0.000 0.962 147 A CB 0.761 19.744 19.000 -0.028 0.000 1.195 147 A HN 0.650 nan 8.150 nan 0.000 0.615 148 G N 0.332 109.134 108.800 0.004 0.000 1.875 148 G HA2 0.527 4.487 3.960 0.000 0.000 0.218 148 G HA3 0.527 4.487 3.960 0.000 0.000 0.218 148 G C -0.161 174.744 174.900 0.008 0.000 1.648 148 G CA 0.224 45.331 45.100 0.010 0.000 0.941 148 G HN 1.777 nan 8.290 nan 0.000 0.689 149 S N -0.015 115.687 115.700 0.003 0.000 3.658 149 S HA 0.396 4.866 4.470 0.000 0.000 0.437 149 S C 0.594 175.188 174.600 -0.010 0.000 1.120 149 S CA 1.782 59.980 58.200 -0.005 0.000 0.854 149 S CB -0.031 63.163 63.200 -0.010 0.000 0.724 149 S HN 2.737 nan 8.310 nan 0.000 0.438 153 P HA 0.456 nan 4.420 nan 0.000 0.268 153 P C -2.058 175.241 177.300 -0.001 0.000 1.204 153 P CA -0.161 62.935 63.100 -0.006 0.000 0.768 153 P CB 0.308 32.001 31.700 -0.013 0.000 0.842 154 P HA 0.657 nan 4.420 nan 0.000 0.320 154 P C -3.022 174.282 177.300 0.006 0.000 1.236 154 P CA -1.876 61.222 63.100 -0.003 0.000 0.892 154 P CB 0.919 32.615 31.700 -0.008 0.000 1.360 155 P HA 0.458 nan 4.420 nan 0.000 0.304 155 P C -0.024 177.281 177.300 0.009 0.000 1.310 155 P CA -0.416 62.692 63.100 0.013 0.000 0.796 155 P CB 0.596 32.300 31.700 0.007 0.000 1.297 156 A N -0.862 121.966 122.820 0.014 0.000 1.956 156 A HA 0.269 4.590 4.320 0.000 0.000 0.212 156 A C 0.525 178.107 177.584 -0.004 0.000 1.188 156 A CA 1.169 53.210 52.037 0.007 0.000 0.675 156 A CB -0.553 18.455 19.000 0.014 0.000 0.845 156 A HN 0.433 nan 8.150 nan 0.000 0.455 157 L N -1.917 119.303 121.223 -0.005 0.000 2.409 157 L HA 0.684 5.024 4.340 0.000 0.000 0.255 157 L C -1.492 175.367 176.870 -0.019 0.000 1.027 157 L CA 0.000 54.829 54.840 -0.018 0.000 0.834 157 L CB 2.501 44.547 42.059 -0.023 0.000 1.426 157 L HN -0.035 nan 8.230 nan 0.000 0.411 158 T N 3.288 117.821 114.554 -0.035 0.000 3.011 158 T HA 0.552 4.902 4.350 0.000 0.000 0.303 158 T C -1.002 173.654 174.700 -0.072 0.000 0.997 158 T CA -0.292 61.783 62.100 -0.041 0.000 1.007 158 T CB 1.012 69.854 68.868 -0.043 0.000 1.017 158 T HN 0.441 nan 8.240 nan 0.000 0.443 159 L N 4.114 125.284 121.223 -0.088 0.000 2.305 159 L HA 0.579 4.920 4.340 0.000 0.000 0.284 159 L C -0.586 176.163 176.870 -0.201 0.000 1.013 159 L CA -1.136 53.575 54.840 -0.214 0.000 0.819 159 L CB 1.200 43.088 42.059 -0.285 0.000 1.227 159 L HN 0.429 nan 8.230 nan 0.000 0.417 160 I N 3.154 123.603 120.570 -0.202 0.000 2.392 160 I HA 0.392 4.562 4.170 0.000 0.000 0.295 160 I C -0.252 175.800 176.117 -0.109 0.000 0.985 160 I CA -0.265 61.002 61.300 -0.055 0.000 1.221 160 I CB 1.340 39.324 38.000 -0.027 0.000 1.366 160 I HN 0.313 nan 8.210 nan 0.000 0.467 161 F N 3.189 123.144 119.950 0.008 0.000 2.522 161 F HA 0.318 4.845 4.527 0.000 0.000 0.324 161 F C 0.640 176.551 175.800 0.185 0.000 1.077 161 F CA -0.674 57.342 58.000 0.028 0.000 0.944 161 F CB 1.539 40.510 39.000 -0.049 0.000 1.175 161 F HN 0.351 nan 8.300 nan 0.000 0.468 162 D N 4.230 124.845 120.400 0.357 0.000 2.473 162 D HA 0.392 5.033 4.640 0.000 0.000 0.226 162 D C -0.202 176.283 176.300 0.308 0.000 1.089 162 D CA 0.177 54.382 54.000 0.342 0.000 0.883 162 D CB 0.292 41.260 40.800 0.280 0.000 1.029 162 D HN 0.624 nan 8.370 nan 0.000 0.517 163 R N 0.997 121.643 120.500 0.244 0.000 4.106 163 R HA -0.170 4.170 4.340 0.000 0.000 0.386 163 R C -0.632 175.619 176.300 -0.082 0.000 0.241 163 R CA -0.135 55.996 56.100 0.052 0.000 1.241 163 R CB -0.688 29.591 30.300 -0.035 0.000 1.177 163 R HN 0.657 nan 8.270 nan 0.000 0.470 164 H N 0.340 119.171 119.070 -0.399 0.000 2.895 164 H HA 0.251 4.807 4.556 0.000 0.000 0.373 164 H C -2.199 172.844 175.328 -0.475 0.000 1.174 164 H CA -1.947 53.785 56.048 -0.526 0.000 1.144 164 H CB 2.471 31.867 29.762 -0.609 0.000 1.793 164 H HN 0.155 nan 8.280 nan 0.000 0.551 165 P HA -0.230 nan 4.420 nan 0.000 0.219 165 P C 1.822 179.141 177.300 0.032 0.000 1.161 165 P CA 2.981 65.966 63.100 -0.191 0.000 0.909 165 P CB -0.184 31.337 31.700 -0.298 0.000 0.793 166 I N -3.734 116.948 120.570 0.186 0.000 2.479 166 I HA -0.262 3.909 4.170 0.000 0.000 0.258 166 I C 1.908 178.077 176.117 0.087 0.000 1.165 166 I CA 1.954 63.322 61.300 0.114 0.000 1.422 166 I CB -1.051 36.978 38.000 0.049 0.000 1.087 166 I HN -0.161 nan 8.210 nan 0.000 0.441 167 A N 0.939 123.841 122.820 0.137 0.000 2.014 167 A HA 0.270 4.590 4.320 0.000 0.000 0.218 167 A C 2.446 180.212 177.584 0.304 0.000 1.163 167 A CA 1.432 53.627 52.037 0.264 0.000 0.652 167 A CB -0.529 18.671 19.000 0.335 0.000 0.808 167 A HN 0.622 nan 8.150 nan 0.000 0.449 168 A N -1.102 121.842 122.820 0.208 0.000 2.035 168 A HA 0.415 4.735 4.320 0.000 0.000 0.208 168 A C 1.692 179.196 177.584 -0.134 0.000 1.206 168 A CA 0.422 52.524 52.037 0.108 0.000 0.773 168 A CB -0.113 19.018 19.000 0.219 0.000 0.878 168 A HN 0.358 nan 8.150 nan 0.000 0.469 169 L N -0.773 120.409 121.223 -0.068 0.000 2.592 169 L HA 0.232 4.572 4.340 0.000 0.000 0.227 169 L C 1.412 178.285 176.870 0.004 0.000 1.127 169 L CA 0.126 54.906 54.840 -0.100 0.000 0.884 169 L CB 0.544 42.626 42.059 0.039 0.000 1.065 169 L HN 0.489 nan 8.230 nan 0.000 0.457 170 L N -2.832 118.389 121.223 -0.005 0.000 3.189 170 L HA 0.137 4.478 4.340 0.000 0.000 0.167 170 L C 1.945 178.781 176.870 -0.058 0.000 1.284 170 L CA 0.831 55.674 54.840 0.004 0.000 0.916 170 L CB -0.597 41.453 42.059 -0.015 0.000 1.792 170 L HN -0.067 nan 8.230 nan 0.000 0.559 171 C N 0.605 119.800 119.300 -0.175 0.000 2.318 171 C HA -0.265 4.195 4.460 0.000 0.000 0.272 171 C C 2.510 177.288 174.990 -0.352 0.000 1.156 171 C CA 1.927 60.698 59.018 -0.412 0.000 1.783 171 C CB -1.536 25.738 27.740 -0.776 0.000 2.023 171 C HN 0.692 nan 8.230 nan 0.000 0.437 172 Y N 1.150 121.415 120.300 -0.058 0.000 2.165 172 Y HA -0.099 4.451 4.550 0.000 0.000 0.286 172 Y C 0.103 175.985 175.900 -0.029 0.000 1.155 172 Y CA 2.106 60.192 58.100 -0.023 0.000 1.164 172 Y CB -1.981 36.468 38.460 -0.020 0.000 0.978 172 Y HN 0.338 nan 8.280 nan 0.000 0.513 173 P HA -0.179 nan 4.420 nan 0.000 0.214 173 P C 1.537 178.924 177.300 0.145 0.000 1.162 173 P CA 2.420 65.585 63.100 0.109 0.000 0.879 173 P CB -0.186 31.583 31.700 0.116 0.000 0.786 174 A N -0.032 122.856 122.820 0.113 0.000 1.917 174 A HA -0.227 4.093 4.320 0.000 0.000 0.219 174 A C 2.290 179.946 177.584 0.119 0.000 1.182 174 A CA 2.443 54.574 52.037 0.156 0.000 0.633 174 A CB -1.689 17.333 19.000 0.037 0.000 0.819 174 A HN 0.197 nan 8.150 nan 0.000 0.448 175 A N -0.555 122.258 122.820 -0.011 0.000 1.858 175 A HA -0.166 4.154 4.320 0.000 0.000 0.216 175 A C 2.193 179.773 177.584 -0.005 0.000 1.190 175 A CA 1.546 53.551 52.037 -0.054 0.000 0.617 175 A CB -0.491 18.441 19.000 -0.113 0.000 0.827 175 A HN 0.393 nan 8.150 nan 0.000 0.443 176 R N -1.426 119.103 120.500 0.047 0.000 2.127 176 R HA -0.159 4.181 4.340 0.000 0.000 0.238 176 R C 1.987 178.331 176.300 0.073 0.000 1.134 176 R CA 1.639 57.769 56.100 0.050 0.000 0.975 176 R CB -1.110 29.229 30.300 0.064 0.000 0.865 176 R HN 0.808 nan 8.270 nan 0.000 0.447 177 Y N 1.291 121.595 120.300 0.008 0.000 2.114 177 Y HA -0.187 4.363 4.550 0.000 0.000 0.284 177 Y C 1.868 177.756 175.900 -0.021 0.000 1.143 177 Y CA 1.173 59.278 58.100 0.009 0.000 1.135 177 Y CB -0.552 37.927 38.460 0.032 0.000 0.980 177 Y HN -0.168 nan 8.280 nan 0.000 0.499 178 L N 0.268 121.161 121.223 -0.549 0.000 2.129 178 L HA -0.250 4.090 4.340 0.000 0.000 0.212 178 L C 2.265 178.943 176.870 -0.320 0.000 1.087 178 L CA 1.555 56.056 54.840 -0.564 0.000 0.757 178 L CB -1.325 40.551 42.059 -0.305 0.000 0.896 178 L HN 0.414 nan 8.230 nan 0.000 0.434 179 M N -0.992 118.499 119.600 -0.182 0.000 2.630 179 M HA 0.075 4.555 4.480 0.000 0.000 0.254 179 M C 1.625 177.873 176.300 -0.088 0.000 1.092 179 M CA 0.960 56.199 55.300 -0.101 0.000 1.087 179 M CB -1.177 31.395 32.600 -0.048 0.000 1.453 179 M HN 0.457 nan 8.290 nan 0.000 0.509 180 G N 0.366 109.096 108.800 -0.116 0.000 2.168 180 G HA2 -0.282 3.678 3.960 0.000 0.000 0.263 180 G HA3 -0.282 3.678 3.960 0.000 0.000 0.263 180 G C 0.859 175.762 174.900 0.005 0.000 0.977 180 G CA 0.814 45.879 45.100 -0.059 0.000 0.659 180 G HN 0.585 nan 8.290 nan 0.000 0.533 181 S N -1.548 114.162 115.700 0.017 0.000 2.605 181 S HA 0.680 5.150 4.470 0.000 0.000 0.217 181 S C 0.497 175.137 174.600 0.067 0.000 0.958 181 S CA 0.884 59.103 58.200 0.031 0.000 0.919 181 S CB 0.365 63.574 63.200 0.014 0.000 0.780 181 S HN 0.838 nan 8.310 nan 0.000 0.507 182 M N 1.720 121.388 119.600 0.113 0.000 2.520 182 M HA 0.380 4.860 4.480 0.000 0.000 0.280 182 M C -1.075 175.362 176.300 0.229 0.000 1.232 182 M CA -0.289 55.105 55.300 0.155 0.000 0.892 182 M CB 2.163 34.870 32.600 0.179 0.000 1.728 182 M HN 0.240 nan 8.290 nan 0.000 0.475 183 T N -0.676 113.971 114.554 0.155 0.000 2.902 183 T HA 0.580 4.930 4.350 0.000 0.000 0.280 183 T C -2.285 172.389 174.700 -0.044 0.000 0.992 183 T CA -1.368 60.797 62.100 0.108 0.000 1.015 183 T CB 1.019 69.911 68.868 0.040 0.000 1.044 183 T HN 0.568 nan 8.240 nan 0.000 0.520 184 P HA 0.066 nan 4.420 nan 0.000 0.235 184 P C 1.028 178.198 177.300 -0.216 0.000 1.177 184 P CA 0.514 63.363 63.100 -0.419 0.000 0.785 184 P CB 0.316 31.694 31.700 -0.536 0.000 0.885 185 Q N 0.681 120.398 119.800 -0.137 0.000 2.016 185 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 185 Q C 2.550 178.537 176.000 -0.021 0.000 0.978 185 Q CA 2.097 57.895 55.803 -0.008 0.000 0.833 185 Q CB -1.176 27.602 28.738 0.067 0.000 0.895 185 Q HN 0.142 nan 8.270 nan 0.000 0.427 186 A N 0.215 123.008 122.820 -0.046 0.000 1.883 186 A HA -0.201 4.119 4.320 0.000 0.000 0.217 186 A C 2.349 179.889 177.584 -0.074 0.000 1.186 186 A CA 1.751 53.724 52.037 -0.106 0.000 0.624 186 A CB -1.104 17.868 19.000 -0.047 0.000 0.822 186 A HN 0.228 nan 8.150 nan 0.000 0.444 187 V N -0.411 119.532 119.914 0.048 0.000 2.278 187 V HA -0.285 3.836 4.120 0.000 0.000 0.251 187 V C 2.471 178.605 176.094 0.066 0.000 1.062 187 V CA 2.145 64.537 62.300 0.153 0.000 1.038 187 V CB -0.796 31.099 31.823 0.121 0.000 0.646 187 V HN 0.497 nan 8.190 nan 0.000 0.447 188 L N 0.081 121.251 121.223 -0.089 0.000 2.275 188 L HA 0.004 4.344 4.340 0.000 0.000 0.215 188 L C 2.472 179.307 176.870 -0.059 0.000 1.119 188 L CA 1.826 56.581 54.840 -0.142 0.000 0.790 188 L CB -1.244 40.711 42.059 -0.172 0.000 0.919 188 L HN 0.295 nan 8.230 nan 0.000 0.443 189 A N -1.310 121.453 122.820 -0.094 0.000 1.933 189 A HA -0.187 4.133 4.320 0.000 0.000 0.218 189 A C 2.073 179.579 177.584 -0.130 0.000 1.175 189 A CA 1.445 53.382 52.037 -0.166 0.000 0.628 189 A CB -0.709 18.104 19.000 -0.312 0.000 0.814 189 A HN 0.317 nan 8.150 nan 0.000 0.444 190 F N -0.301 119.649 119.950 -0.000 0.000 2.206 190 F HA -0.062 4.465 4.527 0.000 0.000 0.298 190 F C 2.430 178.232 175.800 0.004 0.000 1.090 190 F CA 0.941 58.949 58.000 0.013 0.000 1.323 190 F CB -0.714 38.302 39.000 0.027 0.000 1.028 190 F HN 0.009 nan 8.300 nan 0.000 0.492 191 V N -0.046 119.972 119.914 0.173 0.000 2.392 191 V HA -0.292 3.828 4.120 0.000 0.000 0.249 191 V C 2.484 178.608 176.094 0.051 0.000 1.059 191 V CA 1.756 64.101 62.300 0.075 0.000 1.051 191 V CB -1.395 30.419 31.823 -0.014 0.000 0.658 191 V HN 0.339 nan 8.190 nan 0.000 0.455 192 A N -1.106 121.736 122.820 0.036 0.000 2.209 192 A HA 0.093 4.413 4.320 0.000 0.000 0.212 192 A C 2.004 179.612 177.584 0.039 0.000 1.158 192 A CA 0.923 52.975 52.037 0.025 0.000 0.742 192 A CB -0.253 18.750 19.000 0.005 0.000 0.790 192 A HN 0.534 nan 8.150 nan 0.000 0.472 193 L N -0.625 120.642 121.223 0.074 0.000 2.638 193 L HA 0.285 4.625 4.340 0.000 0.000 0.232 193 L C 0.083 177.003 176.870 0.084 0.000 1.099 193 L CA -0.241 54.650 54.840 0.084 0.000 0.883 193 L CB -0.029 42.102 42.059 0.119 0.000 1.136 193 L HN 0.233 nan 8.230 nan 0.000 0.492 194 I N 3.553 124.173 120.570 0.084 0.000 2.919 194 I HA -0.060 4.110 4.170 0.000 0.000 0.299 194 I C -1.523 174.620 176.117 0.045 0.000 1.221 194 I CA -0.980 60.359 61.300 0.065 0.000 1.424 194 I CB 0.131 38.165 38.000 0.057 0.000 1.358 194 I HN -0.077 nan 8.210 nan 0.000 0.551 195 P HA 0.142 nan 4.420 nan 0.000 0.270 195 P C -2.537 174.775 177.300 0.019 0.000 1.223 195 P CA -1.277 61.836 63.100 0.021 0.000 0.785 195 P CB -0.371 31.334 31.700 0.008 0.000 0.923 196 P HA 0.050 nan 4.420 nan 0.000 0.265 196 P C -0.146 177.163 177.300 0.015 0.000 1.193 196 P CA 0.593 63.702 63.100 0.015 0.000 0.765 196 P CB -0.157 31.550 31.700 0.012 0.000 0.823 197 T N 4.437 118.998 114.554 0.012 0.000 2.817 197 T HA 0.135 4.485 4.350 0.000 0.000 0.295 197 T C 0.549 175.254 174.700 0.007 0.000 0.958 197 T CA 0.030 62.134 62.100 0.006 0.000 1.157 197 T CB -0.308 68.548 68.868 -0.021 0.000 0.898 197 T HN 0.180 nan 8.240 nan 0.000 0.536 198 L N 6.859 128.097 121.223 0.026 0.000 2.371 198 L HA 0.317 4.657 4.340 0.000 0.000 0.272 198 L C -1.614 175.270 176.870 0.024 0.000 1.124 198 L CA -2.191 52.671 54.840 0.037 0.000 0.816 198 L CB 0.428 42.528 42.059 0.068 0.000 1.129 198 L HN 0.373 nan 8.230 nan 0.000 0.448 199 P HA 0.035 nan 4.420 nan 0.000 0.268 199 P C 0.492 177.821 177.300 0.048 0.000 1.204 199 P CA 0.340 63.452 63.100 0.021 0.000 0.768 199 P CB 0.837 32.555 31.700 0.030 0.000 0.842 200 G N 1.899 110.735 108.800 0.059 0.000 2.182 200 G HA2 -0.190 3.770 3.960 0.000 0.000 0.248 200 G HA3 -0.190 3.770 3.960 0.000 0.000 0.248 200 G C 0.101 175.085 174.900 0.141 0.000 1.042 200 G CA -0.164 45.025 45.100 0.147 0.000 0.775 200 G HN 0.586 nan 8.290 nan 0.000 0.501 201 T N 2.006 116.579 114.554 0.033 0.000 2.992 201 T HA 0.330 4.680 4.350 0.000 0.000 0.299 201 T C 0.310 175.085 174.700 0.125 0.000 1.027 201 T CA -0.342 61.840 62.100 0.138 0.000 1.001 201 T CB 0.084 68.976 68.868 0.040 0.000 1.005 201 T HN 0.356 nan 8.240 nan 0.000 0.599 202 N N 4.010 122.902 118.700 0.320 0.000 2.419 202 N HA 0.307 5.048 4.740 0.000 0.000 0.264 202 N C -0.648 175.105 175.510 0.405 0.000 1.031 202 N CA -0.415 52.885 53.050 0.417 0.000 0.951 202 N CB 1.298 40.021 38.487 0.394 0.000 1.101 202 N HN 0.399 nan 8.380 nan 0.000 0.488 203 I N 2.592 123.360 120.570 0.330 0.000 2.389 203 I HA 0.249 4.419 4.170 0.000 0.000 0.288 203 I C -0.142 176.156 176.117 0.301 0.000 0.999 203 I CA -0.742 60.697 61.300 0.232 0.000 1.129 203 I CB 1.676 39.682 38.000 0.011 0.000 1.288 203 I HN 0.035 nan 8.210 nan 0.000 0.444 204 V N 7.374 127.453 119.914 0.275 0.000 2.318 204 V HA 0.376 4.496 4.120 0.000 0.000 0.271 204 V C 0.564 176.769 176.094 0.185 0.000 1.030 204 V CA -0.412 62.041 62.300 0.255 0.000 0.844 204 V CB 1.258 33.197 31.823 0.195 0.000 1.015 204 V HN 0.473 nan 8.190 nan 0.000 0.460 205 L N 3.539 124.856 121.223 0.156 0.000 2.469 205 L HA 0.831 5.171 4.340 0.000 0.000 0.253 205 L C 0.835 177.789 176.870 0.140 0.000 1.143 205 L CA -0.395 54.498 54.840 0.089 0.000 0.804 205 L CB 0.885 42.998 42.059 0.090 0.000 1.214 205 L HN 0.663 nan 8.230 nan 0.000 0.476 206 G N -0.465 108.388 108.800 0.088 0.000 2.617 206 G HA2 0.643 4.603 3.960 0.000 0.000 0.306 206 G HA3 0.643 4.603 3.960 0.000 0.000 0.306 206 G C -1.440 173.546 174.900 0.143 0.000 1.360 206 G CA -0.432 44.808 45.100 0.234 0.000 0.983 206 G HN 0.718 nan 8.290 nan 0.000 0.496 207 A N 1.179 124.129 122.820 0.216 0.000 2.292 207 A HA 0.823 5.144 4.320 0.000 0.000 0.319 207 A C -0.973 176.687 177.584 0.127 0.000 1.206 207 A CA -0.510 51.604 52.037 0.127 0.000 0.835 207 A CB 1.367 20.424 19.000 0.095 0.000 1.164 207 A HN 1.422 nan 8.150 nan 0.000 0.505 208 L N 3.696 124.952 121.223 0.054 0.000 2.565 208 L HA 0.621 4.961 4.340 0.000 0.000 0.261 208 L C -2.899 174.001 176.870 0.050 0.000 0.932 208 L CA -1.341 53.514 54.840 0.024 0.000 0.878 208 L CB 2.032 44.019 42.059 -0.120 0.000 1.333 208 L HN 0.415 nan 8.230 nan 0.000 0.409 209 P HA 0.209 nan 4.420 nan 0.000 0.269 209 P C 0.220 177.574 177.300 0.090 0.000 1.209 209 P CA -0.018 63.119 63.100 0.062 0.000 0.776 209 P CB 0.815 32.543 31.700 0.047 0.000 0.876 210 E N 2.480 122.727 120.200 0.080 0.000 2.013 210 E HA -0.311 4.039 4.350 0.000 0.000 0.202 210 E C 1.268 177.912 176.600 0.074 0.000 1.018 210 E CA 2.218 58.665 56.400 0.079 0.000 0.834 210 E CB -0.311 29.412 29.700 0.038 0.000 0.770 210 E HN 0.560 nan 8.360 nan 0.000 0.459 211 D N 0.011 120.440 120.400 0.049 0.000 2.191 211 D HA -0.270 4.370 4.640 0.000 0.000 0.195 211 D C 1.951 178.284 176.300 0.056 0.000 1.003 211 D CA 1.263 55.288 54.000 0.042 0.000 0.867 211 D CB -0.540 40.279 40.800 0.031 0.000 0.926 211 D HN 0.108 nan 8.370 nan 0.000 0.450 212 R N -0.442 120.099 120.500 0.067 0.000 2.093 212 R HA -0.052 4.288 4.340 0.000 0.000 0.224 212 R C 2.317 178.681 176.300 0.108 0.000 1.101 212 R CA 1.143 57.284 56.100 0.068 0.000 0.979 212 R CB -0.587 29.744 30.300 0.053 0.000 0.877 212 R HN 0.550 nan 8.270 nan 0.000 0.441 213 H N -0.670 118.401 119.070 0.002 0.000 2.333 213 H HA -0.044 4.512 4.556 0.000 0.000 0.302 213 H C 1.863 177.187 175.328 -0.006 0.000 1.075 213 H CA 1.124 57.165 56.048 -0.013 0.000 1.348 213 H CB 0.270 30.014 29.762 -0.029 0.000 1.393 213 H HN -0.017 nan 8.280 nan 0.000 0.509 214 I N 1.340 121.972 120.570 0.103 0.000 2.163 214 I HA -0.293 3.877 4.170 0.000 0.000 0.243 214 I C 2.351 178.502 176.117 0.055 0.000 1.085 214 I CA 1.398 62.711 61.300 0.022 0.000 1.347 214 I CB -0.711 37.293 38.000 0.007 0.000 1.044 214 I HN 0.428 nan 8.210 nan 0.000 0.408 215 D N 0.390 120.828 120.400 0.063 0.000 2.126 215 D HA -0.231 4.409 4.640 0.000 0.000 0.190 215 D C 2.381 178.718 176.300 0.062 0.000 1.001 215 D CA 1.479 55.511 54.000 0.053 0.000 0.841 215 D CB 0.068 40.898 40.800 0.049 0.000 0.949 215 D HN 0.293 nan 8.370 nan 0.000 0.446 216 R N -0.204 120.348 120.500 0.086 0.000 2.082 216 R HA -0.138 4.202 4.340 0.000 0.000 0.234 216 R C 2.461 178.817 176.300 0.094 0.000 1.136 216 R CA 0.624 56.775 56.100 0.085 0.000 0.935 216 R CB -0.494 29.856 30.300 0.084 0.000 0.842 216 R HN 0.240 nan 8.270 nan 0.000 0.430 217 L N 0.823 122.124 121.223 0.131 0.000 2.043 217 L HA -0.222 4.118 4.340 0.000 0.000 0.212 217 L C 2.605 179.513 176.870 0.062 0.000 1.075 217 L CA 2.014 56.920 54.840 0.111 0.000 0.752 217 L CB -1.637 40.484 42.059 0.104 0.000 0.891 217 L HN 0.253 nan 8.230 nan 0.000 0.432 218 A N 0.947 123.796 122.820 0.049 0.000 1.896 218 A HA -0.343 3.977 4.320 0.000 0.000 0.220 218 A C 2.275 179.873 177.584 0.024 0.000 1.206 218 A CA 2.908 54.962 52.037 0.030 0.000 0.647 218 A CB -0.694 18.323 19.000 0.028 0.000 0.828 218 A HN 0.635 nan 8.150 nan 0.000 0.455 219 K N -1.597 118.821 120.400 0.030 0.000 2.074 219 K HA -0.126 4.194 4.320 0.000 0.000 0.209 219 K C 0.897 177.508 176.600 0.019 0.000 1.048 219 K CA 1.470 57.771 56.287 0.024 0.000 0.926 219 K CB -0.077 32.440 32.500 0.028 0.000 0.713 219 K HN 0.520 nan 8.250 nan 0.000 0.444 220 R N -0.989 119.526 120.500 0.024 0.000 4.476 220 R HA -0.004 4.336 4.340 0.000 0.000 0.257 220 R C -1.568 174.752 176.300 0.033 0.000 0.946 220 R CA -0.278 55.831 56.100 0.016 0.000 1.058 220 R CB 0.140 30.448 30.300 0.012 0.000 1.306 220 R HN 0.316 nan 8.270 nan 0.000 0.603 221 Q N 1.097 120.911 119.800 0.023 0.000 2.582 221 Q HA 0.387 4.727 4.340 0.000 0.000 0.387 221 Q C -0.809 175.207 176.000 0.026 0.000 0.760 221 Q CA -0.642 55.190 55.803 0.048 0.000 0.849 221 Q CB 1.135 29.933 28.738 0.099 0.000 2.442 221 Q HN 0.532 nan 8.270 nan 0.000 0.264 222 R N 2.736 123.246 120.500 0.018 0.000 2.543 222 R HA 0.240 4.580 4.340 0.000 0.000 0.277 222 R C -2.145 174.135 176.300 -0.033 0.000 1.074 222 R CA -1.281 54.830 56.100 0.020 0.000 1.076 222 R CB -0.102 30.239 30.300 0.068 0.000 0.993 222 R HN 0.274 nan 8.270 nan 0.000 0.459 223 P HA 0.069 nan 4.420 nan 0.000 0.263 223 P C 0.139 177.431 177.300 -0.013 0.000 1.276 223 P CA 0.512 63.607 63.100 -0.008 0.000 0.986 223 P CB 0.438 32.148 31.700 0.017 0.000 1.105 224 G N 2.452 111.213 108.800 -0.066 0.000 2.296 224 G HA2 -0.178 3.782 3.960 0.000 0.000 0.188 224 G HA3 -0.178 3.782 3.960 0.000 0.000 0.188 224 G C 0.030 174.808 174.900 -0.204 0.000 1.000 224 G CA -0.370 44.694 45.100 -0.060 0.000 0.672 224 G HN 0.594 nan 8.290 nan 0.000 0.483 225 E N 0.927 120.882 120.200 -0.408 0.000 2.376 225 E HA 0.517 4.867 4.350 0.000 0.000 0.266 225 E C 0.261 176.409 176.600 -0.752 0.000 1.009 225 E CA -0.322 55.440 56.400 -1.065 0.000 0.902 225 E CB 0.377 29.632 29.700 -0.741 0.000 0.972 225 E HN 0.350 nan 8.360 nan 0.000 0.439 226 R N 3.761 123.710 120.500 -0.918 0.000 2.514 226 R HA 0.300 4.640 4.340 0.000 0.000 0.301 226 R C -0.869 175.345 176.300 -0.145 0.000 0.962 226 R CA -0.942 54.978 56.100 -0.301 0.000 0.882 226 R CB 1.015 31.267 30.300 -0.079 0.000 1.143 226 R HN 0.542 nan 8.270 nan 0.000 0.452 227 L N 3.826 125.018 121.223 -0.052 0.000 2.515 227 L HA 0.158 4.498 4.340 0.000 0.000 0.281 227 L C -0.878 176.044 176.870 0.087 0.000 1.131 227 L CA 0.568 55.425 54.840 0.029 0.000 0.905 227 L CB 0.243 42.311 42.059 0.015 0.000 1.246 227 L HN 0.452 nan 8.230 nan 0.000 0.463 228 D N 4.428 124.920 120.400 0.154 0.000 2.441 228 D HA 0.188 4.828 4.640 0.000 0.000 0.231 228 D C 0.925 177.288 176.300 0.104 0.000 1.073 228 D CA -0.285 53.802 54.000 0.145 0.000 0.850 228 D CB 1.289 42.208 40.800 0.198 0.000 1.062 228 D HN 0.564 nan 8.370 nan 0.000 0.524 229 L N 2.697 123.953 121.223 0.055 0.000 2.093 229 L HA -0.072 4.268 4.340 0.000 0.000 0.208 229 L C 2.484 179.358 176.870 0.007 0.000 1.085 229 L CA 1.019 55.868 54.840 0.015 0.000 0.755 229 L CB -0.306 41.755 42.059 0.004 0.000 0.904 229 L HN 0.409 nan 8.230 nan 0.000 0.435 230 A N -0.075 122.756 122.820 0.018 0.000 1.908 230 A HA -0.293 4.027 4.320 0.000 0.000 0.218 230 A C 2.272 179.861 177.584 0.008 0.000 1.181 230 A CA 2.180 54.219 52.037 0.002 0.000 0.627 230 A CB -0.511 18.490 19.000 0.001 0.000 0.818 230 A HN 0.364 nan 8.150 nan 0.000 0.445 231 M N -0.352 119.277 119.600 0.047 0.000 2.117 231 M HA -0.015 4.465 4.480 0.000 0.000 0.262 231 M C 1.882 178.228 176.300 0.076 0.000 1.065 231 M CA 1.369 56.715 55.300 0.077 0.000 1.114 231 M CB -0.664 32.020 32.600 0.141 0.000 1.361 231 M HN 0.398 nan 8.290 nan 0.000 0.408 232 L N -0.548 120.701 121.223 0.044 0.000 2.046 232 L HA -0.194 4.146 4.340 0.000 0.000 0.208 232 L C 2.290 179.108 176.870 -0.087 0.000 1.077 232 L CA 1.615 56.407 54.840 -0.080 0.000 0.747 232 L CB -0.811 41.138 42.059 -0.184 0.000 0.896 232 L HN 0.449 nan 8.230 nan 0.000 0.432 233 A N -0.263 122.525 122.820 -0.054 0.000 1.845 233 A HA -0.201 4.119 4.320 0.000 0.000 0.215 233 A C 2.466 180.025 177.584 -0.042 0.000 1.195 233 A CA 1.821 53.831 52.037 -0.047 0.000 0.616 233 A CB -0.876 18.101 19.000 -0.039 0.000 0.832 233 A HN 0.500 nan 8.150 nan 0.000 0.443 234 A N -0.230 122.566 122.820 -0.041 0.000 1.849 234 A HA -0.186 4.134 4.320 0.000 0.000 0.217 234 A C 2.061 179.607 177.584 -0.063 0.000 1.202 234 A CA 1.994 53.995 52.037 -0.060 0.000 0.629 234 A CB -0.855 18.109 19.000 -0.060 0.000 0.834 234 A HN 0.638 nan 8.150 nan 0.000 0.447 235 I N -0.156 120.392 120.570 -0.037 0.000 2.399 235 I HA -0.228 3.942 4.170 0.000 0.000 0.254 235 I C 2.428 178.569 176.117 0.040 0.000 1.146 235 I CA 1.307 62.583 61.300 -0.041 0.000 1.412 235 I CB -0.436 37.592 38.000 0.047 0.000 1.076 235 I HN 0.276 nan 8.210 nan 0.000 0.432 236 R N -0.492 120.020 120.500 0.019 0.000 2.057 236 R HA -0.136 4.204 4.340 0.000 0.000 0.229 236 R C 2.412 178.735 176.300 0.038 0.000 1.136 236 R CA 1.393 57.526 56.100 0.056 0.000 0.952 236 R CB -0.422 29.891 30.300 0.022 0.000 0.848 236 R HN 0.240 nan 8.270 nan 0.000 0.430 237 R N 0.790 121.280 120.500 -0.016 0.000 2.112 237 R HA -0.168 4.172 4.340 0.000 0.000 0.242 237 R C 2.040 178.292 176.300 -0.079 0.000 1.137 237 R CA 1.962 58.034 56.100 -0.045 0.000 0.944 237 R CB -0.607 29.651 30.300 -0.070 0.000 0.857 237 R HN 0.044 nan 8.270 nan 0.000 0.435 238 V N -0.252 119.582 119.914 -0.133 0.000 2.407 238 V HA -0.233 3.887 4.120 0.000 0.000 0.248 238 V C 1.774 177.694 176.094 -0.291 0.000 1.055 238 V CA 1.768 63.922 62.300 -0.243 0.000 1.049 238 V CB -0.651 30.971 31.823 -0.335 0.000 0.662 238 V HN 0.371 nan 8.190 nan 0.000 0.455 239 Y N 1.079 121.318 120.300 -0.101 0.000 2.516 239 Y HA 0.139 4.689 4.550 0.000 0.000 0.291 239 Y C 2.290 178.161 175.900 -0.048 0.000 1.131 239 Y CA 0.743 58.799 58.100 -0.074 0.000 1.281 239 Y CB -0.677 37.749 38.460 -0.058 0.000 1.013 239 Y HN 0.235 nan 8.280 nan 0.000 0.554 240 G N -0.080 108.761 108.800 0.067 0.000 2.454 240 G HA2 -0.166 3.795 3.960 0.000 0.000 0.214 240 G HA3 -0.166 3.795 3.960 0.000 0.000 0.214 240 G C 1.661 176.558 174.900 -0.004 0.000 1.217 240 G CA 0.668 45.792 45.100 0.040 0.000 0.799 240 G HN 0.265 nan 8.290 nan 0.000 0.538 241 L N 0.094 121.286 121.223 -0.052 0.000 2.030 241 L HA -0.218 4.123 4.340 0.000 0.000 0.222 241 L C 2.794 179.603 176.870 -0.101 0.000 1.082 241 L CA 1.502 56.287 54.840 -0.092 0.000 0.785 241 L CB -0.761 41.209 42.059 -0.147 0.000 0.895 241 L HN 0.282 nan 8.230 nan 0.000 0.439 242 L N 0.213 121.366 121.223 -0.117 0.000 2.051 242 L HA -0.228 4.112 4.340 0.000 0.000 0.214 242 L C 2.617 179.461 176.870 -0.042 0.000 1.076 242 L CA 2.203 56.978 54.840 -0.107 0.000 0.758 242 L CB -0.840 41.146 42.059 -0.121 0.000 0.890 242 L HN 0.198 nan 8.230 nan 0.000 0.433 243 A N -0.257 122.565 122.820 0.003 0.000 1.845 243 A HA -0.241 4.079 4.320 0.000 0.000 0.215 243 A C 2.098 179.691 177.584 0.015 0.000 1.195 243 A CA 1.925 53.973 52.037 0.017 0.000 0.616 243 A CB -0.924 18.100 19.000 0.039 0.000 0.832 243 A HN 0.631 nan 8.150 nan 0.000 0.443 244 N N -0.017 118.694 118.700 0.019 0.000 2.061 244 N HA -0.132 4.608 4.740 0.000 0.000 0.193 244 N C 1.772 177.328 175.510 0.077 0.000 1.030 244 N CA 2.045 55.125 53.050 0.049 0.000 0.856 244 N CB -1.167 37.341 38.487 0.036 0.000 1.023 244 N HN 0.543 nan 8.380 nan 0.000 0.424 245 T N 1.348 115.904 114.554 0.004 0.000 2.665 245 T HA -0.105 4.245 4.350 0.000 0.000 0.268 245 T C 2.192 176.950 174.700 0.097 0.000 1.035 245 T CA 1.325 63.420 62.100 -0.009 0.000 1.151 245 T CB -0.527 68.228 68.868 -0.188 0.000 0.862 245 T HN 0.009 nan 8.240 nan 0.000 0.438 246 V N 1.037 120.975 119.914 0.041 0.000 2.261 246 V HA -0.184 3.936 4.120 0.000 0.000 0.246 246 V C 2.633 178.774 176.094 0.078 0.000 1.047 246 V CA 1.736 64.062 62.300 0.043 0.000 1.015 246 V CB -0.613 31.205 31.823 -0.009 0.000 0.642 246 V HN 0.305 nan 8.190 nan 0.000 0.446 247 R N -1.074 119.471 120.500 0.075 0.000 2.127 247 R HA -0.245 4.095 4.340 0.000 0.000 0.228 247 R C 2.335 178.712 176.300 0.128 0.000 1.125 247 R CA 2.529 58.675 56.100 0.078 0.000 0.904 247 R CB -0.849 29.497 30.300 0.078 0.000 0.831 247 R HN 0.583 nan 8.270 nan 0.000 0.431 248 Y N 1.343 121.682 120.300 0.064 0.000 2.038 248 Y HA -0.382 4.168 4.550 0.000 0.000 0.266 248 Y C 1.940 177.908 175.900 0.114 0.000 1.220 248 Y CA 2.165 60.326 58.100 0.101 0.000 1.107 248 Y CB -0.562 37.985 38.460 0.146 0.000 0.932 248 Y HN 0.110 nan 8.280 nan 0.000 0.500 249 L N -0.028 121.356 121.223 0.268 0.000 2.043 249 L HA -0.314 4.026 4.340 0.000 0.000 0.212 249 L C 2.540 179.429 176.870 0.032 0.000 1.075 249 L CA 2.192 57.127 54.840 0.158 0.000 0.752 249 L CB -0.819 41.388 42.059 0.247 0.000 0.891 249 L HN 0.492 nan 8.230 nan 0.000 0.432 250 Q N -1.308 118.515 119.800 0.038 0.000 2.167 250 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 250 Q C 2.231 178.222 176.000 -0.015 0.000 0.970 250 Q CA 1.364 57.176 55.803 0.015 0.000 0.855 250 Q CB -0.131 28.619 28.738 0.019 0.000 0.911 250 Q HN 0.556 nan 8.270 nan 0.000 0.438 251 C N -0.229 119.048 119.300 -0.038 0.000 2.539 251 C HA 0.167 4.627 4.460 0.000 0.000 0.271 251 C C 1.565 176.491 174.990 -0.107 0.000 1.412 251 C CA 0.624 59.606 59.018 -0.059 0.000 1.729 251 C CB -0.988 26.723 27.740 -0.049 0.000 1.739 251 C HN 0.817 nan 8.230 nan 0.000 0.570 252 G N -0.101 108.619 108.800 -0.134 0.000 2.148 252 G HA2 -0.057 3.903 3.960 0.000 0.000 0.203 252 G HA3 -0.057 3.903 3.960 0.000 0.000 0.203 252 G C 0.359 175.101 174.900 -0.264 0.000 0.993 252 G CA -0.086 44.927 45.100 -0.145 0.000 0.661 252 G HN 0.792 nan 8.290 nan 0.000 0.518 253 G N -0.329 108.120 108.800 -0.585 0.000 2.630 253 G HA2 0.477 4.437 3.960 0.000 0.000 0.236 253 G HA3 0.477 4.437 3.960 0.000 0.000 0.236 253 G C 0.385 175.122 174.900 -0.272 0.000 1.248 253 G CA 1.002 45.476 45.100 -1.043 0.000 0.844 253 G HN 1.421 nan 8.290 nan 0.000 0.588 254 S N 1.257 116.963 115.700 0.010 0.000 2.356 254 S HA 0.186 4.656 4.470 0.000 0.000 0.171 254 S C 0.961 175.580 174.600 0.032 0.000 1.399 254 S CA -0.412 57.807 58.200 0.032 0.000 1.225 254 S CB -0.329 62.818 63.200 -0.087 0.000 1.271 254 S HN 0.797 nan 8.310 nan 0.000 0.427 255 W N 4.639 125.980 121.300 0.067 0.000 2.276 255 W HA -0.290 4.370 4.660 0.000 0.000 0.307 255 W C 1.007 177.496 176.519 -0.049 0.000 1.240 255 W CA 1.258 58.480 57.345 -0.204 0.000 1.249 255 W CB -0.798 28.007 29.460 -1.093 0.000 1.140 255 W HN 0.604 nan 8.180 nan 0.000 0.519 256 R N 0.831 120.604 120.500 -1.211 0.000 2.117 256 R HA -0.162 4.178 4.340 0.000 0.000 0.243 256 R C 2.332 178.443 176.300 -0.315 0.000 1.143 256 R CA 2.292 57.765 56.100 -1.045 0.000 0.968 256 R CB -0.345 29.333 30.300 -1.036 0.000 0.863 256 R HN 0.395 nan 8.270 nan 0.000 0.444 257 E N -0.169 119.919 120.200 -0.186 0.000 2.122 257 E HA -0.099 4.251 4.350 0.000 0.000 0.190 257 E C 0.795 177.419 176.600 0.040 0.000 0.977 257 E CA 0.766 57.134 56.400 -0.052 0.000 0.820 257 E CB 0.167 29.843 29.700 -0.042 0.000 0.770 257 E HN 0.309 nan 8.360 nan 0.000 0.462 258 D N -0.090 120.363 120.400 0.089 0.000 2.340 258 D HA -0.075 4.565 4.640 0.000 0.000 0.220 258 D C 1.093 177.463 176.300 0.117 0.000 1.039 258 D CA -0.019 54.041 54.000 0.100 0.000 0.866 258 D CB -0.310 40.569 40.800 0.132 0.000 0.913 258 D HN 0.289 nan 8.370 nan 0.000 0.523 259 W N 1.805 123.114 121.300 0.015 0.000 2.318 259 W HA -0.185 4.475 4.660 0.000 0.000 0.313 259 W C 1.841 178.383 176.519 0.039 0.000 1.221 259 W CA 1.693 59.084 57.345 0.077 0.000 1.266 259 W CB -0.287 29.255 29.460 0.136 0.000 1.150 259 W HN 0.104 nan 8.180 nan 0.000 0.496 260 G N 0.078 108.923 108.800 0.075 0.000 2.535 260 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 260 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 260 G C 1.298 176.158 174.900 -0.067 0.000 1.122 260 G CA 0.353 45.440 45.100 -0.021 0.000 0.769 260 G HN 0.434 nan 8.290 nan 0.000 0.549 261 Q N -0.818 118.941 119.800 -0.067 0.000 2.444 261 Q HA 0.170 4.510 4.340 0.000 0.000 0.206 261 Q C 1.751 177.697 176.000 -0.089 0.000 0.948 261 Q CA -0.171 55.611 55.803 -0.035 0.000 0.946 261 Q CB 0.141 28.866 28.738 -0.022 0.000 1.027 261 Q HN 0.302 nan 8.270 nan 0.000 0.513 262 L N -0.637 120.442 121.223 -0.240 0.000 2.145 262 L HA 0.164 4.504 4.340 0.000 0.000 0.201 262 L C 1.039 177.779 176.870 -0.218 0.000 1.075 262 L CA 1.421 56.080 54.840 -0.301 0.000 0.773 262 L CB -0.449 41.231 42.059 -0.632 0.000 0.936 262 L HN 0.138 nan 8.230 nan 0.000 0.451 279 G N -0.595 108.216 108.800 0.019 0.000 2.464 279 G HA2 0.312 4.272 3.960 0.000 0.000 0.216 279 G HA3 0.312 4.272 3.960 0.000 0.000 0.216 279 G C -2.135 172.782 174.900 0.028 0.000 1.186 279 G CA 0.310 45.424 45.100 0.024 0.000 1.010 279 G HN 1.624 nan 8.290 nan 0.000 0.585 280 P HA 0.496 nan 4.420 nan 0.000 0.282 280 P C -0.567 176.769 177.300 0.060 0.000 1.287 280 P CA -0.666 62.460 63.100 0.043 0.000 0.792 280 P CB 0.830 32.557 31.700 0.045 0.000 1.163 281 R N 1.245 121.787 120.500 0.070 0.000 2.265 281 R HA 0.306 4.647 4.340 0.000 0.000 0.314 281 R C -2.023 174.378 176.300 0.169 0.000 1.053 281 R CA -1.485 54.677 56.100 0.103 0.000 0.931 281 R CB 0.318 30.656 30.300 0.063 0.000 1.024 281 R HN 0.423 nan 8.270 nan 0.000 0.457 282 P HA 0.065 nan 4.420 nan 0.000 0.277 282 P C -0.876 176.620 177.300 0.327 0.000 1.240 282 P CA -0.302 62.940 63.100 0.237 0.000 0.798 282 P CB 0.740 32.554 31.700 0.190 0.000 0.979 283 H N 2.695 121.845 119.070 0.134 0.000 2.929 283 H HA 0.039 4.595 4.556 0.000 0.000 0.317 283 H C 1.358 176.710 175.328 0.039 0.000 1.031 283 H CA -0.050 56.063 56.048 0.109 0.000 1.466 283 H CB 0.811 30.603 29.762 0.050 0.000 1.482 283 H HN 0.424 nan 8.280 nan 0.000 0.561 284 I N 4.405 124.777 120.570 -0.330 0.000 2.290 284 I HA -0.276 3.894 4.170 0.000 0.000 0.253 284 I C 2.068 178.003 176.117 -0.303 0.000 1.112 284 I CA 1.804 62.817 61.300 -0.478 0.000 1.377 284 I CB -0.395 37.387 38.000 -0.363 0.000 1.060 284 I HN 0.837 nan 8.210 nan 0.000 0.428 285 G N -0.444 108.104 108.800 -0.419 0.000 2.535 285 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 285 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 285 G C 1.034 175.970 174.900 0.060 0.000 1.122 285 G CA 0.785 45.872 45.100 -0.022 0.000 0.769 285 G HN 0.417 nan 8.290 nan 0.000 0.549 286 D N -0.191 120.242 120.400 0.055 0.000 2.369 286 D HA 0.093 4.733 4.640 0.000 0.000 0.211 286 D C 1.534 177.811 176.300 -0.038 0.000 1.077 286 D CA 0.382 54.399 54.000 0.029 0.000 0.842 286 D CB 0.585 41.430 40.800 0.075 0.000 0.947 286 D HN 0.397 nan 8.370 nan 0.000 0.509 287 T N -2.533 111.963 114.554 -0.095 0.000 2.880 287 T HA 0.376 4.726 4.350 0.000 0.000 0.279 287 T C 1.727 176.290 174.700 -0.229 0.000 0.990 287 T CA -0.680 61.319 62.100 -0.168 0.000 0.938 287 T CB 0.989 69.709 68.868 -0.247 0.000 1.206 287 T HN -0.192 nan 8.240 nan 0.000 0.573 288 L N -0.714 120.277 121.223 -0.386 0.000 2.093 288 L HA 0.016 4.356 4.340 0.000 0.000 0.208 288 L C 2.481 179.154 176.870 -0.328 0.000 1.085 288 L CA 1.183 55.801 54.840 -0.371 0.000 0.755 288 L CB -0.813 41.033 42.059 -0.355 0.000 0.904 288 L HN 0.557 nan 8.230 nan 0.000 0.435 289 F N -0.085 119.841 119.950 -0.040 0.000 2.053 289 F HA -0.437 4.090 4.527 0.000 0.000 0.295 289 F C 2.831 178.630 175.800 -0.001 0.000 1.102 289 F CA 2.108 60.158 58.000 0.083 0.000 1.225 289 F CB -1.808 37.250 39.000 0.096 0.000 0.961 289 F HN 0.065 nan 8.300 nan 0.000 0.495 290 T N 0.424 115.033 114.554 0.091 0.000 2.755 290 T HA -0.256 4.094 4.350 0.000 0.000 0.266 290 T C 1.967 176.585 174.700 -0.136 0.000 1.041 290 T CA 1.747 63.809 62.100 -0.063 0.000 1.147 290 T CB -0.510 68.305 68.868 -0.088 0.000 0.847 290 T HN 0.258 nan 8.240 nan 0.000 0.478 291 L N -0.673 120.359 121.223 -0.318 0.000 2.265 291 L HA 0.009 4.349 4.340 0.000 0.000 0.215 291 L C 1.025 177.637 176.870 -0.431 0.000 1.117 291 L CA 0.768 55.356 54.840 -0.419 0.000 0.782 291 L CB -0.405 41.255 42.059 -0.664 0.000 0.914 291 L HN 0.274 nan 8.230 nan 0.000 0.441 292 F N -0.157 119.861 119.950 0.112 0.000 2.916 292 F HA 0.217 4.745 4.527 0.000 0.000 0.294 292 F C 0.977 176.947 175.800 0.283 0.000 1.189 292 F CA -0.351 57.715 58.000 0.110 0.000 1.369 292 F CB -0.252 38.793 39.000 0.075 0.000 0.961 292 F HN -0.157 nan 8.300 nan 0.000 0.508 293 R N 1.331 121.988 120.500 0.263 0.000 3.194 293 R HA 0.622 4.962 4.340 0.000 0.000 0.306 293 R C -0.430 175.942 176.300 0.120 0.000 1.347 293 R CA -0.122 56.089 56.100 0.185 0.000 1.540 293 R CB 0.637 30.884 30.300 -0.089 0.000 1.352 293 R HN 0.183 nan 8.270 nan 0.000 0.621 294 A N 1.437 124.336 122.820 0.132 0.000 2.365 294 A HA 0.554 4.874 4.320 0.000 0.000 0.318 294 A C -1.788 175.824 177.584 0.048 0.000 1.091 294 A CA -1.511 50.575 52.037 0.083 0.000 0.763 294 A CB 1.453 20.517 19.000 0.108 0.000 1.248 294 A HN 0.060 nan 8.150 nan 0.000 0.442 295 P HA -0.203 nan 4.420 nan 0.000 0.221 295 P C 0.422 177.749 177.300 0.045 0.000 1.141 295 P CA 1.459 64.583 63.100 0.040 0.000 0.794 295 P CB 0.372 32.094 31.700 0.037 0.000 0.764 296 E N -0.054 120.157 120.200 0.019 0.000 2.122 296 E HA 0.020 4.370 4.350 0.000 0.000 0.190 296 E C 2.009 178.589 176.600 -0.033 0.000 0.977 296 E CA 0.733 57.135 56.400 0.004 0.000 0.820 296 E CB -0.704 28.967 29.700 -0.048 0.000 0.770 296 E HN 0.275 nan 8.360 nan 0.000 0.462 297 L N 0.496 121.614 121.223 -0.177 0.000 2.591 297 L HA 0.200 4.540 4.340 0.000 0.000 0.228 297 L C 0.180 177.051 176.870 0.000 0.000 1.133 297 L CA 0.012 54.619 54.840 -0.388 0.000 0.880 297 L CB -0.077 41.629 42.059 -0.589 0.000 1.033 297 L HN 0.046 nan 8.230 nan 0.000 0.450 298 L N -0.014 121.209 121.223 -0.000 0.000 2.325 298 L HA 0.591 4.932 4.340 0.000 0.000 0.278 298 L C 0.399 177.034 176.870 -0.391 0.000 1.023 298 L CA -0.510 54.243 54.840 -0.145 0.000 0.811 298 L CB 1.797 43.844 42.059 -0.021 0.000 1.249 298 L HN -0.048 nan 8.230 nan 0.000 0.431 299 A N 3.487 125.890 122.820 -0.694 0.000 2.272 299 A HA 0.485 4.805 4.320 0.000 0.000 0.275 299 A C -1.818 175.644 177.584 -0.203 0.000 1.096 299 A CA -1.200 50.438 52.037 -0.666 0.000 0.822 299 A CB -0.038 18.570 19.000 -0.654 0.000 1.088 299 A HN 0.631 nan 8.150 nan 0.000 0.495 300 P HA -0.099 nan 4.420 nan 0.000 0.223 300 P C 0.481 177.764 177.300 -0.029 0.000 1.144 300 P CA 1.315 64.402 63.100 -0.021 0.000 0.783 300 P CB 0.062 31.771 31.700 0.014 0.000 0.771 301 N N -1.287 117.382 118.700 -0.052 0.000 2.321 301 N HA 0.086 4.826 4.740 0.000 0.000 0.242 301 N C 1.208 176.701 175.510 -0.029 0.000 1.141 301 N CA 0.356 53.387 53.050 -0.032 0.000 0.864 301 N CB -0.578 37.893 38.487 -0.028 0.000 1.100 301 N HN 0.105 nan 8.380 nan 0.000 0.510 302 G N 0.327 109.106 108.800 -0.036 0.000 2.412 302 G HA2 -0.316 3.644 3.960 0.000 0.000 0.252 302 G HA3 -0.316 3.644 3.960 0.000 0.000 0.252 302 G C -0.136 174.785 174.900 0.036 0.000 1.038 302 G CA 0.733 45.834 45.100 0.002 0.000 0.628 302 G HN 0.523 nan 8.290 nan 0.000 0.531 303 D N 0.676 121.074 120.400 -0.004 0.000 2.357 303 D HA 0.460 5.100 4.640 0.000 0.000 0.242 303 D C 1.323 177.573 176.300 -0.084 0.000 1.153 303 D CA -0.365 53.642 54.000 0.013 0.000 0.918 303 D CB 0.560 41.338 40.800 -0.036 0.000 1.181 303 D HN 0.318 nan 8.370 nan 0.000 0.435 304 L N 1.015 122.190 121.223 -0.080 0.000 2.467 304 L HA 0.032 4.372 4.340 0.000 0.000 0.270 304 L C 0.161 176.966 176.870 -0.109 0.000 1.205 304 L CA -0.313 54.474 54.840 -0.088 0.000 0.828 304 L CB 0.159 42.118 42.059 -0.166 0.000 1.101 304 L HN 0.289 nan 8.230 nan 0.000 0.479 305 Y N 1.986 122.354 120.300 0.113 0.000 2.511 305 Y HA -0.050 4.500 4.550 0.000 0.000 0.332 305 Y C 1.677 177.404 175.900 -0.287 0.000 1.177 305 Y CA 0.072 58.139 58.100 -0.054 0.000 1.422 305 Y CB 0.076 38.531 38.460 -0.010 0.000 1.271 305 Y HN 0.521 nan 8.280 nan 0.000 0.550 306 N N 1.395 119.892 118.700 -0.337 0.000 2.132 306 N HA -0.202 4.538 4.740 0.000 0.000 0.191 306 N C 1.743 176.552 175.510 -1.169 0.000 1.015 306 N CA 1.844 54.385 53.050 -0.849 0.000 0.864 306 N CB -0.154 37.654 38.487 -1.130 0.000 1.006 306 N HN 0.486 nan 8.380 nan 0.000 0.430 307 V N 0.622 120.003 119.914 -0.887 0.000 2.287 307 V HA -0.235 3.885 4.120 0.000 0.000 0.248 307 V C 1.955 177.755 176.094 -0.491 0.000 1.053 307 V CA 1.729 63.595 62.300 -0.722 0.000 1.027 307 V CB -1.027 30.285 31.823 -0.852 0.000 0.646 307 V HN 0.074 nan 8.190 nan 0.000 0.447 308 F N 1.346 121.189 119.950 -0.177 0.000 2.128 308 F HA 0.161 4.688 4.527 0.000 0.000 0.295 308 F C 2.644 178.321 175.800 -0.205 0.000 1.100 308 F CA 0.934 58.822 58.000 -0.186 0.000 1.260 308 F CB -1.523 37.370 39.000 -0.178 0.000 1.009 308 F HN 0.068 nan 8.300 nan 0.000 0.476 309 A N 0.347 123.141 122.820 -0.044 0.000 1.915 309 A HA -0.245 4.075 4.320 0.000 0.000 0.220 309 A C 2.017 179.731 177.584 0.217 0.000 1.198 309 A CA 1.972 54.014 52.037 0.009 0.000 0.647 309 A CB -1.509 17.523 19.000 0.053 0.000 0.825 309 A HN 0.528 nan 8.150 nan 0.000 0.456 310 W N -0.652 120.667 121.300 0.032 0.000 2.364 310 W HA -0.018 4.642 4.660 0.000 0.000 0.281 310 W C 2.701 179.219 176.519 -0.000 0.000 1.219 310 W CA 0.750 58.111 57.345 0.026 0.000 1.220 310 W CB -1.042 28.402 29.460 -0.028 0.000 1.127 310 W HN 0.493 nan 8.180 nan 0.000 0.556 311 A N -0.559 122.361 122.820 0.165 0.000 1.935 311 A HA -0.026 4.294 4.320 0.000 0.000 0.214 311 A C 2.085 179.654 177.584 -0.026 0.000 1.178 311 A CA 0.800 52.861 52.037 0.039 0.000 0.640 311 A CB -0.838 18.142 19.000 -0.034 0.000 0.825 311 A HN 0.174 nan 8.150 nan 0.000 0.447 312 L N -0.233 120.917 121.223 -0.122 0.000 2.131 312 L HA -0.184 4.156 4.340 0.000 0.000 0.210 312 L C 1.605 178.499 176.870 0.039 0.000 1.092 312 L CA 1.168 55.871 54.840 -0.228 0.000 0.759 312 L CB -0.452 41.115 42.059 -0.820 0.000 0.903 312 L HN 0.285 nan 8.230 nan 0.000 0.435 313 D N -0.817 119.718 120.400 0.225 0.000 2.269 313 D HA -0.103 4.537 4.640 0.000 0.000 0.208 313 D C 2.176 178.603 176.300 0.211 0.000 0.963 313 D CA 0.858 55.075 54.000 0.362 0.000 0.864 313 D CB 0.210 41.221 40.800 0.352 0.000 0.936 313 D HN 0.144 nan 8.370 nan 0.000 0.505 314 V N 0.613 120.606 119.914 0.130 0.000 2.500 314 V HA -0.092 4.028 4.120 0.000 0.000 0.243 314 V C 2.319 178.460 176.094 0.079 0.000 1.039 314 V CA 0.459 62.809 62.300 0.083 0.000 1.053 314 V CB -0.310 31.543 31.823 0.049 0.000 0.695 314 V HN 0.116 nan 8.190 nan 0.000 0.463 315 L N 1.549 122.811 121.223 0.064 0.000 2.043 315 L HA -0.173 4.167 4.340 0.000 0.000 0.212 315 L C 2.412 179.334 176.870 0.086 0.000 1.075 315 L CA 2.526 57.391 54.840 0.040 0.000 0.752 315 L CB -0.887 41.170 42.059 -0.003 0.000 0.891 315 L HN 0.232 nan 8.230 nan 0.000 0.432 316 A N -0.653 122.285 122.820 0.198 0.000 1.902 316 A HA -0.249 4.071 4.320 0.000 0.000 0.217 316 A C 2.382 180.072 177.584 0.177 0.000 1.181 316 A CA 1.927 54.133 52.037 0.282 0.000 0.623 316 A CB -0.611 18.664 19.000 0.459 0.000 0.818 316 A HN 0.465 nan 8.150 nan 0.000 0.443 317 K N -0.334 120.149 120.400 0.138 0.000 2.057 317 K HA -0.099 4.221 4.320 0.000 0.000 0.206 317 K C 2.179 178.811 176.600 0.053 0.000 1.050 317 K CA 1.178 57.518 56.287 0.088 0.000 0.935 317 K CB -0.141 32.400 32.500 0.068 0.000 0.715 317 K HN 0.299 nan 8.250 nan 0.000 0.439 318 R N 0.507 121.033 120.500 0.043 0.000 2.070 318 R HA -0.089 4.252 4.340 0.000 0.000 0.232 318 R C 2.381 178.675 176.300 -0.011 0.000 1.138 318 R CA 1.707 57.816 56.100 0.015 0.000 0.936 318 R CB -1.123 29.186 30.300 0.015 0.000 0.839 318 R HN 0.290 nan 8.270 nan 0.000 0.429 319 L N 0.367 121.585 121.223 -0.007 0.000 2.141 319 L HA -0.042 4.298 4.340 0.000 0.000 0.209 319 L C 2.761 179.624 176.870 -0.011 0.000 1.094 319 L CA 0.895 55.716 54.840 -0.032 0.000 0.763 319 L CB -0.470 41.568 42.059 -0.034 0.000 0.908 319 L HN 0.189 nan 8.230 nan 0.000 0.437 320 R N 0.682 121.202 120.500 0.033 0.000 2.185 320 R HA -0.200 4.140 4.340 0.000 0.000 0.247 320 R C 1.886 178.194 176.300 0.013 0.000 1.159 320 R CA 1.896 58.023 56.100 0.045 0.000 0.988 320 R CB -0.061 30.282 30.300 0.072 0.000 0.871 320 R HN 0.468 nan 8.270 nan 0.000 0.458 321 S N -1.229 114.457 115.700 -0.024 0.000 2.539 321 S HA 0.225 4.695 4.470 0.000 0.000 0.221 321 S C 0.599 175.083 174.600 -0.194 0.000 0.987 321 S CA -0.522 57.641 58.200 -0.062 0.000 0.929 321 S CB 0.244 63.413 63.200 -0.052 0.000 0.832 321 S HN 0.113 nan 8.310 nan 0.000 0.492 322 M N 2.388 121.890 119.600 -0.164 0.000 2.243 322 M HA 0.197 4.677 4.480 0.000 0.000 0.341 322 M C -0.408 175.800 176.300 -0.153 0.000 1.130 322 M CA 0.433 55.599 55.300 -0.223 0.000 1.162 322 M CB 0.199 32.691 32.600 -0.179 0.000 1.497 322 M HN 0.283 nan 8.290 nan 0.000 0.456 323 H N 1.312 120.357 119.070 -0.042 0.000 2.690 323 H HA 0.407 4.963 4.556 0.000 0.000 0.280 323 H C -0.970 174.210 175.328 -0.247 0.000 1.138 323 H CA -0.915 55.053 56.048 -0.133 0.000 1.241 323 H CB 0.619 30.432 29.762 0.086 0.000 1.394 323 H HN 0.326 nan 8.280 nan 0.000 0.489 324 V N 4.700 124.432 119.914 -0.304 0.000 2.481 324 V HA 0.276 4.396 4.120 0.000 0.000 0.286 324 V C -0.390 175.369 176.094 -0.559 0.000 1.042 324 V CA -0.334 61.819 62.300 -0.246 0.000 0.928 324 V CB 0.546 32.301 31.823 -0.112 0.000 0.986 324 V HN 0.518 nan 8.190 nan 0.000 0.462 325 F N 3.873 123.862 119.950 0.065 0.000 2.588 325 F HA 0.606 5.133 4.527 0.000 0.000 0.310 325 F C -0.251 175.578 175.800 0.048 0.000 1.082 325 F CA -0.894 57.136 58.000 0.050 0.000 0.929 325 F CB 1.753 40.779 39.000 0.044 0.000 1.254 325 F HN 0.129 nan 8.300 nan 0.000 0.455 326 I N 4.188 124.884 120.570 0.211 0.000 2.354 326 I HA 0.261 4.431 4.170 0.000 0.000 0.286 326 I C -0.729 175.448 176.117 0.101 0.000 1.007 326 I CA -0.575 60.808 61.300 0.139 0.000 1.167 326 I CB 1.283 39.342 38.000 0.097 0.000 1.320 326 I HN 0.391 nan 8.210 nan 0.000 0.458 327 L N 6.877 128.142 121.223 0.070 0.000 2.357 327 L HA 0.471 4.811 4.340 0.000 0.000 0.273 327 L C -0.204 176.608 176.870 -0.096 0.000 1.080 327 L CA 0.204 54.998 54.840 -0.077 0.000 0.803 327 L CB 1.012 42.943 42.059 -0.214 0.000 1.174 327 L HN 0.414 nan 8.230 nan 0.000 0.443 328 D N 2.295 122.604 120.400 -0.153 0.000 2.210 328 D HA 0.168 4.808 4.640 0.000 0.000 0.249 328 D C -0.499 175.684 176.300 -0.195 0.000 1.078 328 D CA 0.278 54.233 54.000 -0.075 0.000 0.875 328 D CB 0.746 41.521 40.800 -0.042 0.000 1.175 328 D HN 0.531 nan 8.370 nan 0.000 0.440 329 Y N 0.814 121.096 120.300 -0.029 0.000 2.531 329 Y HA 0.148 4.698 4.550 0.000 0.000 0.249 329 Y C 0.620 176.498 175.900 -0.037 0.000 1.168 329 Y CA -0.465 57.611 58.100 -0.041 0.000 1.226 329 Y CB 0.706 39.125 38.460 -0.069 0.000 1.177 329 Y HN 0.301 nan 8.280 nan 0.000 0.527 330 D N 1.968 122.423 120.400 0.091 0.000 2.994 330 D HA 0.090 4.730 4.640 0.000 0.000 0.240 330 D C 0.003 176.321 176.300 0.030 0.000 1.195 330 D CA 0.175 54.208 54.000 0.055 0.000 0.957 330 D CB -0.351 40.474 40.800 0.042 0.000 1.105 330 D HN 0.549 nan 8.370 nan 0.000 0.477 331 Q N -1.871 117.947 119.800 0.031 0.000 2.813 331 Q HA 0.323 4.663 4.340 0.000 0.000 0.338 331 Q C -0.816 175.193 176.000 0.016 0.000 0.785 331 Q CA -1.068 54.742 55.803 0.011 0.000 0.834 331 Q CB 0.039 28.770 28.738 -0.013 0.000 1.329 331 Q HN 0.063 nan 8.270 nan 0.000 0.511 332 S N -0.547 115.155 115.700 0.003 0.000 2.576 332 S HA 0.256 4.726 4.470 0.000 0.000 0.276 332 S C -1.958 172.644 174.600 0.003 0.000 1.339 332 S CA -0.587 57.616 58.200 0.005 0.000 1.039 332 S CB 0.835 64.034 63.200 -0.002 0.000 0.902 332 S HN 0.485 nan 8.310 nan 0.000 0.516 333 P HA -0.138 nan 4.420 nan 0.000 0.216 333 P C 1.562 178.855 177.300 -0.012 0.000 1.154 333 P CA 2.110 65.218 63.100 0.013 0.000 0.865 333 P CB -0.182 31.528 31.700 0.017 0.000 0.789 334 A N -0.559 122.251 122.820 -0.016 0.000 1.930 334 A HA -0.043 4.277 4.320 0.000 0.000 0.217 334 A C 2.468 180.028 177.584 -0.040 0.000 1.175 334 A CA 1.926 53.947 52.037 -0.027 0.000 0.627 334 A CB -1.767 17.220 19.000 -0.021 0.000 0.815 334 A HN 0.281 nan 8.150 nan 0.000 0.443 335 G N -0.933 107.843 108.800 -0.039 0.000 2.408 335 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 335 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 335 G C 1.546 176.397 174.900 -0.082 0.000 1.150 335 G CA 1.290 46.359 45.100 -0.051 0.000 0.776 335 G HN 0.514 nan 8.290 nan 0.000 0.542 336 C N -0.182 119.061 119.300 -0.095 0.000 2.425 336 C HA 0.083 4.543 4.460 0.000 0.000 0.277 336 C C 2.792 177.693 174.990 -0.148 0.000 1.280 336 C CA 0.709 59.624 59.018 -0.172 0.000 1.744 336 C CB -0.699 26.939 27.740 -0.170 0.000 1.989 336 C HN 0.471 nan 8.230 nan 0.000 0.491 337 R N 1.203 121.646 120.500 -0.094 0.000 2.062 337 R HA -0.122 4.218 4.340 0.000 0.000 0.231 337 R C 1.719 177.967 176.300 -0.086 0.000 1.136 337 R CA 1.862 57.912 56.100 -0.084 0.000 0.948 337 R CB -0.648 29.614 30.300 -0.063 0.000 0.845 337 R HN 0.506 nan 8.270 nan 0.000 0.430 338 D N 0.339 120.695 120.400 -0.074 0.000 2.117 338 D HA -0.130 4.510 4.640 0.000 0.000 0.197 338 D C 1.755 178.008 176.300 -0.078 0.000 0.987 338 D CA 1.446 55.406 54.000 -0.067 0.000 0.829 338 D CB -0.176 40.592 40.800 -0.053 0.000 0.961 338 D HN 0.355 nan 8.370 nan 0.000 0.460 339 A N 1.176 123.940 122.820 -0.093 0.000 1.877 339 A HA -0.156 4.164 4.320 0.000 0.000 0.216 339 A C 2.203 179.717 177.584 -0.117 0.000 1.186 339 A CA 1.122 53.098 52.037 -0.102 0.000 0.620 339 A CB -0.743 18.182 19.000 -0.124 0.000 0.822 339 A HN 0.254 nan 8.150 nan 0.000 0.443 340 L N -0.791 120.347 121.223 -0.141 0.000 2.141 340 L HA -0.056 4.284 4.340 0.000 0.000 0.209 340 L C 2.065 178.862 176.870 -0.121 0.000 1.094 340 L CA 1.413 56.170 54.840 -0.138 0.000 0.763 340 L CB -0.414 41.563 42.059 -0.138 0.000 0.908 340 L HN 0.314 nan 8.230 nan 0.000 0.437 341 L N -0.466 120.695 121.223 -0.104 0.000 2.046 341 L HA -0.190 4.150 4.340 0.000 0.000 0.208 341 L C 2.258 179.071 176.870 -0.096 0.000 1.077 341 L CA 1.601 56.385 54.840 -0.094 0.000 0.747 341 L CB -0.893 41.120 42.059 -0.077 0.000 0.896 341 L HN 0.436 nan 8.230 nan 0.000 0.432 342 Q N -0.761 118.986 119.800 -0.088 0.000 2.541 342 Q HA -0.039 4.301 4.340 0.000 0.000 0.215 342 Q C 1.871 177.812 176.000 -0.099 0.000 0.977 342 Q CA 0.633 56.388 55.803 -0.079 0.000 0.934 342 Q CB 0.045 28.748 28.738 -0.060 0.000 0.988 342 Q HN 0.489 nan 8.270 nan 0.000 0.521 343 L N -2.365 118.772 121.223 -0.144 0.000 2.500 343 L HA 0.043 4.383 4.340 0.000 0.000 0.219 343 L C 1.688 178.362 176.870 -0.328 0.000 1.057 343 L CA 0.529 55.230 54.840 -0.232 0.000 0.854 343 L CB 0.076 41.980 42.059 -0.258 0.000 1.078 343 L HN 0.028 nan 8.230 nan 0.000 0.480 344 T N -0.476 113.934 114.554 -0.239 0.000 2.946 344 T HA -0.143 4.207 4.350 0.000 0.000 0.271 344 T C 1.943 176.546 174.700 -0.160 0.000 1.104 344 T CA 1.499 63.476 62.100 -0.205 0.000 1.114 344 T CB -0.042 68.747 68.868 -0.131 0.000 0.867 344 T HN 0.215 nan 8.240 nan 0.000 0.513 345 S N 0.359 115.977 115.700 -0.137 0.000 2.461 345 S HA 0.099 4.569 4.470 0.000 0.000 0.228 345 S C 1.978 176.530 174.600 -0.080 0.000 1.005 345 S CA 0.648 58.794 58.200 -0.089 0.000 0.942 345 S CB 0.036 63.196 63.200 -0.066 0.000 0.776 345 S HN 0.593 nan 8.310 nan 0.000 0.514 346 G N 0.744 109.475 108.800 -0.115 0.000 3.523 346 G HA2 0.398 4.358 3.960 0.000 0.000 0.270 346 G HA3 0.398 4.358 3.960 0.000 0.000 0.270 346 G C -0.001 174.870 174.900 -0.048 0.000 1.134 346 G CA -0.362 44.706 45.100 -0.053 0.000 0.825 346 G HN 0.295 nan 8.290 nan 0.000 0.534 347 M N 1.149 120.676 119.600 -0.122 0.000 2.238 347 M HA 0.299 4.779 4.480 0.000 0.000 0.350 347 M C -0.298 176.018 176.300 0.026 0.000 1.138 347 M CA -0.605 54.662 55.300 -0.056 0.000 1.040 347 M CB 2.586 35.085 32.600 -0.168 0.000 1.639 347 M HN -0.267 nan 8.290 nan 0.000 0.451 348 V N 4.462 124.427 119.914 0.084 0.000 2.521 348 V HA 0.001 4.121 4.120 0.000 0.000 0.286 348 V C 0.201 176.362 176.094 0.110 0.000 1.034 348 V CA 0.124 62.471 62.300 0.078 0.000 1.045 348 V CB 0.607 32.478 31.823 0.081 0.000 0.974 348 V HN 0.855 nan 8.190 nan 0.000 0.480 349 Q N 3.565 123.396 119.800 0.053 0.000 2.286 349 Q HA 0.861 5.201 4.340 0.000 0.000 0.250 349 Q C -0.192 175.801 176.000 -0.011 0.000 1.021 349 Q CA -0.906 54.918 55.803 0.036 0.000 0.930 349 Q CB 1.731 30.482 28.738 0.021 0.000 1.266 349 Q HN 0.765 nan 8.270 nan 0.000 0.491 350 T N -3.338 111.194 114.554 -0.037 0.000 2.812 350 T HA 0.470 4.820 4.350 0.000 0.000 0.294 350 T C -0.844 173.782 174.700 -0.124 0.000 1.159 350 T CA -0.861 61.147 62.100 -0.153 0.000 1.008 350 T CB 0.786 69.615 68.868 -0.066 0.000 1.289 350 T HN 0.638 nan 8.240 nan 0.000 0.514 351 H N -0.885 118.218 119.070 0.056 0.000 2.505 351 H HA 0.652 5.208 4.556 0.000 0.000 0.358 351 H C 0.484 175.848 175.328 0.060 0.000 1.304 351 H CA -0.926 55.151 56.048 0.050 0.000 1.393 351 H CB 0.750 30.538 29.762 0.044 0.000 1.591 351 H HN 0.631 nan 8.280 nan 0.000 0.595 352 V N -1.369 118.664 119.914 0.199 0.000 2.966 352 V HA 0.187 4.307 4.120 0.000 0.000 0.317 352 V C 0.752 176.939 176.094 0.155 0.000 1.070 352 V CA -0.725 61.666 62.300 0.152 0.000 1.008 352 V CB 1.554 33.445 31.823 0.114 0.000 1.070 352 V HN 0.876 nan 8.190 nan 0.000 0.457 353 T N 0.827 115.475 114.554 0.157 0.000 2.852 353 T HA 0.042 4.392 4.350 0.000 0.000 0.256 353 T C 0.766 175.533 174.700 0.112 0.000 1.038 353 T CA 1.482 63.656 62.100 0.123 0.000 1.141 353 T CB -0.061 68.863 68.868 0.094 0.000 0.869 353 T HN 0.853 nan 8.240 nan 0.000 0.439 354 T N 2.675 117.322 114.554 0.156 0.000 2.902 354 T HA 0.287 4.637 4.350 0.000 0.000 0.283 354 T C -1.677 173.077 174.700 0.090 0.000 1.009 354 T CA -1.612 60.561 62.100 0.122 0.000 1.051 354 T CB 1.817 70.785 68.868 0.166 0.000 0.999 354 T HN 0.008 nan 8.240 nan 0.000 0.474 355 P HA -0.037 nan 4.420 nan 0.000 0.216 355 P C 1.278 178.594 177.300 0.028 0.000 1.153 355 P CA 0.862 63.985 63.100 0.038 0.000 0.848 355 P CB -0.225 31.490 31.700 0.024 0.000 0.787 356 G N -0.262 108.555 108.800 0.028 0.000 3.375 356 G HA2 0.065 4.025 3.960 0.000 0.000 0.247 356 G HA3 0.065 4.025 3.960 0.000 0.000 0.247 356 G C 1.102 175.989 174.900 -0.022 0.000 1.343 356 G CA -0.049 45.055 45.100 0.007 0.000 1.368 356 G HN 0.167 nan 8.290 nan 0.000 0.549 357 S N 0.048 115.727 115.700 -0.035 0.000 2.456 357 S HA 0.063 4.533 4.470 0.000 0.000 0.224 357 S C 2.352 176.829 174.600 -0.205 0.000 1.035 357 S CA -0.218 57.871 58.200 -0.186 0.000 0.940 357 S CB 0.057 63.236 63.200 -0.035 0.000 0.799 357 S HN 0.337 nan 8.310 nan 0.000 0.508 358 I N 2.437 122.956 120.570 -0.086 0.000 2.151 358 I HA -0.117 4.054 4.170 0.000 0.000 0.243 358 I C -0.819 175.249 176.117 -0.082 0.000 1.080 358 I CA 1.642 62.902 61.300 -0.066 0.000 1.339 358 I CB -2.735 35.248 38.000 -0.029 0.000 1.039 358 I HN 0.166 nan 8.210 nan 0.000 0.409 359 P HA -0.144 nan 4.420 nan 0.000 0.214 359 P C 1.966 179.220 177.300 -0.078 0.000 1.162 359 P CA 2.531 65.595 63.100 -0.060 0.000 0.879 359 P CB -0.222 31.453 31.700 -0.041 0.000 0.786 360 T N -2.046 112.438 114.554 -0.116 0.000 2.720 360 T HA -0.163 4.187 4.350 0.000 0.000 0.268 360 T C 1.850 176.471 174.700 -0.132 0.000 1.037 360 T CA 1.291 63.319 62.100 -0.120 0.000 1.144 360 T CB -1.339 67.440 68.868 -0.149 0.000 0.864 360 T HN -0.035 nan 8.240 nan 0.000 0.444 361 I N 0.445 120.894 120.570 -0.201 0.000 2.454 361 I HA -0.092 4.078 4.170 0.000 0.000 0.254 361 I C 2.964 179.032 176.117 -0.081 0.000 1.156 361 I CA 0.782 62.006 61.300 -0.127 0.000 1.433 361 I CB -0.498 37.429 38.000 -0.121 0.000 1.082 361 I HN 0.486 nan 8.210 nan 0.000 0.432 362 C N 1.130 120.383 119.300 -0.079 0.000 2.518 362 C HA -0.126 4.334 4.460 0.000 0.000 0.279 362 C C 2.454 177.416 174.990 -0.047 0.000 1.279 362 C CA 0.956 59.936 59.018 -0.063 0.000 1.703 362 C CB -0.820 26.889 27.740 -0.052 0.000 2.072 362 C HN 0.483 nan 8.230 nan 0.000 0.487 363 D N 0.611 120.990 120.400 -0.036 0.000 2.263 363 D HA -0.115 4.525 4.640 0.000 0.000 0.208 363 D C 1.879 178.178 176.300 -0.001 0.000 0.971 363 D CA 0.845 54.835 54.000 -0.016 0.000 0.867 363 D CB -0.452 40.341 40.800 -0.012 0.000 0.929 363 D HN 0.474 nan 8.370 nan 0.000 0.492 364 L N 1.092 122.313 121.223 -0.003 0.000 2.005 364 L HA -0.076 4.264 4.340 0.000 0.000 0.207 364 L C 2.252 179.142 176.870 0.033 0.000 1.072 364 L CA 1.709 56.567 54.840 0.030 0.000 0.744 364 L CB -0.478 41.600 42.059 0.031 0.000 0.895 364 L HN -0.041 nan 8.230 nan 0.000 0.433 365 A N -0.417 122.381 122.820 -0.037 0.000 1.930 365 A HA -0.173 4.147 4.320 0.000 0.000 0.217 365 A C 2.353 179.917 177.584 -0.034 0.000 1.175 365 A CA 1.600 53.575 52.037 -0.103 0.000 0.627 365 A CB -0.535 18.343 19.000 -0.202 0.000 0.815 365 A HN 0.517 nan 8.150 nan 0.000 0.443 366 R N -0.912 119.577 120.500 -0.018 0.000 2.115 366 R HA -0.045 4.295 4.340 0.000 0.000 0.226 366 R C 2.045 178.361 176.300 0.026 0.000 1.100 366 R CA 1.613 57.713 56.100 -0.001 0.000 0.980 366 R CB -0.581 29.714 30.300 -0.008 0.000 0.875 366 R HN 0.487 nan 8.270 nan 0.000 0.445 367 T N 1.061 115.640 114.554 0.042 0.000 2.812 367 T HA -0.108 4.242 4.350 0.000 0.000 0.264 367 T C 1.341 176.084 174.700 0.071 0.000 1.042 367 T CA 0.961 63.087 62.100 0.043 0.000 1.140 367 T CB -0.284 68.608 68.868 0.041 0.000 0.870 367 T HN 0.135 nan 8.240 nan 0.000 0.445 368 F N 2.606 122.519 119.950 -0.062 0.000 2.065 368 F HA -0.108 4.419 4.527 0.000 0.000 0.298 368 F C 2.470 178.207 175.800 -0.105 0.000 1.112 368 F CA 1.204 59.157 58.000 -0.078 0.000 1.212 368 F CB -0.886 38.065 39.000 -0.082 0.000 0.975 368 F HN 0.146 nan 8.300 nan 0.000 0.476 369 A N 1.181 124.157 122.820 0.261 0.000 1.851 369 A HA -0.263 4.057 4.320 0.000 0.000 0.216 369 A C 2.481 180.069 177.584 0.006 0.000 1.195 369 A CA 2.031 54.127 52.037 0.099 0.000 0.622 369 A CB -1.087 17.919 19.000 0.010 0.000 0.831 369 A HN 0.472 nan 8.150 nan 0.000 0.444 370 R N 0.095 120.596 120.500 0.002 0.000 2.105 370 R HA -0.182 4.158 4.340 0.000 0.000 0.239 370 R C 1.913 178.187 176.300 -0.044 0.000 1.135 370 R CA 2.216 58.305 56.100 -0.018 0.000 0.967 370 R CB -0.354 29.941 30.300 -0.009 0.000 0.861 370 R HN 0.758 nan 8.270 nan 0.000 0.442 371 E N -0.851 119.308 120.200 -0.068 0.000 2.251 371 E HA -0.004 4.347 4.350 0.000 0.000 0.194 371 E C 1.618 178.122 176.600 -0.160 0.000 0.964 371 E CA 0.184 56.523 56.400 -0.101 0.000 0.868 371 E CB 0.246 29.886 29.700 -0.100 0.000 0.828 371 E HN 0.297 nan 8.360 nan 0.000 0.481 372 M N 0.284 119.734 119.600 -0.250 0.000 2.382 372 M HA 0.223 4.703 4.480 0.000 0.000 0.247 372 M C 0.747 176.903 176.300 -0.241 0.000 1.104 372 M CA -0.018 55.083 55.300 -0.332 0.000 1.030 372 M CB 1.396 33.578 32.600 -0.697 0.000 1.424 372 M HN -0.005 nan 8.290 nan 0.000 0.486 373 G N 0.931 109.646 108.800 -0.143 0.000 2.483 373 G HA2 0.357 4.318 3.960 0.000 0.000 0.248 373 G HA3 0.357 4.318 3.960 0.000 0.000 0.248 373 G C -0.389 174.451 174.900 -0.099 0.000 1.248 373 G CA 0.067 45.103 45.100 -0.107 0.000 0.838 373 G HN 0.361 nan 8.290 nan 0.000 0.566 374 E N 0.000 120.146 120.200 -0.089 0.000 2.725 374 E HA 0.000 4.350 4.350 0.000 0.000 0.291 374 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 374 E CB 0.000 29.659 29.700 -0.069 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440