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 3lq0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAILGDEYLW SGGVIPYTFA GVSGADQSAI LSGMQELEEK TcIRFVPRTT DATA SEQUENCE ESDYVEIFTS GSGcWSYVGR ISGAQQVSLQ ANGcVYHGTI LHALMHAIGF DATA SEQUENCE YHEHTRMDRD NYVTINYQNV DPSMTSNFDI DTYSRYVGED YQYYSIMHYG DATA SEQUENCE KYSFSIQWGV LETIVPLQNG IDLTDPYDKA HMLQTDANQI NNLYTNEcSL DATA SEQUENCE R 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.720 177.584 0.227 0.000 1.274 1 A CA 0.000 52.155 52.037 0.197 0.000 0.836 1 A CB 0.000 19.132 19.000 0.219 0.000 0.831 2 A N 0.513 123.369 122.820 0.061 0.000 2.340 2 A HA 0.649 5.059 4.320 0.150 0.000 0.268 2 A C 0.258 177.763 177.584 -0.132 0.000 1.100 2 A CA -0.168 51.674 52.037 -0.325 0.000 0.803 2 A CB 0.068 18.930 19.000 -0.230 0.000 1.043 2 A HN 0.921 nan 8.150 nan 0.000 0.488 3 I N 0.969 121.405 120.570 -0.223 0.000 2.836 3 I HA 0.230 4.490 4.170 0.150 0.000 0.285 3 I C -0.572 175.521 176.117 -0.040 0.000 1.174 3 I CA -0.264 61.012 61.300 -0.041 0.000 1.405 3 I CB 0.742 38.686 38.000 -0.094 0.000 1.385 3 I HN 0.598 nan 8.210 nan 0.000 0.594 4 L N 7.100 128.344 121.223 0.036 0.000 2.319 4 L HA 0.786 5.216 4.340 0.150 0.000 0.281 4 L C -0.441 176.530 176.870 0.168 0.000 1.005 4 L CA 0.077 54.956 54.840 0.066 0.000 0.828 4 L CB 1.091 43.192 42.059 0.069 0.000 1.227 4 L HN 0.712 nan 8.230 nan 0.000 0.415 5 G N 3.465 112.326 108.800 0.103 0.000 3.162 5 G HA2 -0.065 3.986 3.960 0.150 0.000 0.599 5 G HA3 -0.065 3.986 3.960 0.150 0.000 0.599 5 G C -0.179 174.680 174.900 -0.067 0.000 1.335 5 G CA -0.463 44.661 45.100 0.041 0.000 1.091 5 G HN 0.556 nan 8.290 nan 0.000 0.570 6 D N 0.825 121.143 120.400 -0.137 0.000 2.310 6 D HA -0.051 4.679 4.640 0.150 0.000 0.212 6 D C 2.435 178.598 176.300 -0.229 0.000 0.965 6 D CA 1.159 55.053 54.000 -0.177 0.000 0.879 6 D CB 0.321 41.031 40.800 -0.149 0.000 0.921 6 D HN 0.750 nan 8.370 nan 0.000 0.510 7 E N 0.048 120.046 120.200 -0.337 0.000 2.265 7 E HA -0.225 4.215 4.350 0.150 0.000 0.196 7 E C 0.773 177.093 176.600 -0.468 0.000 0.996 7 E CA 0.938 57.072 56.400 -0.443 0.000 0.832 7 E CB -0.559 28.795 29.700 -0.576 0.000 0.756 7 E HN 0.432 nan 8.360 nan 0.000 0.491 8 Y N 0.910 121.109 120.300 -0.167 0.000 2.457 8 Y HA 0.336 4.977 4.550 0.152 0.000 0.263 8 Y C 1.097 176.846 175.900 -0.252 0.000 1.164 8 Y CA -0.159 57.823 58.100 -0.197 0.000 1.274 8 Y CB 0.205 38.579 38.460 -0.143 0.000 1.097 8 Y HN -0.111 nan 8.280 nan 0.000 0.523 9 L N -1.357 119.782 121.223 -0.141 0.000 2.375 9 L HA 0.281 4.711 4.340 0.150 0.000 0.268 9 L C -0.558 176.244 176.870 -0.112 0.000 1.058 9 L CA -0.968 53.794 54.840 -0.129 0.000 0.803 9 L CB 0.807 42.657 42.059 -0.349 0.000 1.212 9 L HN 0.112 nan 8.230 nan 0.000 0.451 10 W N 0.941 122.389 121.300 0.248 0.000 2.303 10 W HA 0.159 4.906 4.660 0.146 0.000 0.318 10 W C 0.902 177.533 176.519 0.187 0.000 1.362 10 W CA 0.181 57.642 57.345 0.194 0.000 1.234 10 W CB 0.668 30.218 29.460 0.151 0.000 1.248 10 W HN 0.364 nan 8.180 nan 0.000 0.546 11 S N 2.858 118.720 115.700 0.270 0.000 2.525 11 S HA 0.325 4.885 4.470 0.150 0.000 0.285 11 S C 1.321 176.032 174.600 0.186 0.000 1.283 11 S CA 0.906 59.205 58.200 0.166 0.000 1.072 11 S CB -0.041 63.218 63.200 0.099 0.000 0.867 11 S HN 1.215 nan 8.310 nan 0.000 0.492 12 G N 3.401 112.296 108.800 0.159 0.000 2.166 12 G HA2 -0.173 3.877 3.960 0.150 0.000 0.260 12 G HA3 -0.173 3.877 3.960 0.150 0.000 0.260 12 G C 1.203 176.195 174.900 0.153 0.000 0.986 12 G CA 0.619 45.798 45.100 0.133 0.000 0.683 12 G HN 2.232 nan 8.290 nan 0.000 0.527 13 G N -2.609 106.349 108.800 0.263 0.000 2.168 13 G HA2 -0.030 4.021 3.960 0.150 0.000 0.257 13 G HA3 -0.030 4.021 3.960 0.150 0.000 0.257 13 G C 0.358 175.209 174.900 -0.082 0.000 0.997 13 G CA 0.718 45.870 45.100 0.087 0.000 0.708 13 G HN 1.672 nan 8.290 nan 0.000 0.520 14 V N 1.430 121.356 119.914 0.020 0.000 2.407 14 V HA 0.557 4.767 4.120 0.150 0.000 0.278 14 V C 0.672 176.708 176.094 -0.097 0.000 1.037 14 V CA -0.441 61.821 62.300 -0.064 0.000 0.900 14 V CB 1.586 33.418 31.823 0.015 0.000 0.983 14 V HN 0.292 nan 8.190 nan 0.000 0.459 15 I N 7.411 127.761 120.570 -0.367 0.000 2.428 15 I HA 0.343 4.604 4.170 0.150 0.000 0.279 15 I C -2.530 173.469 176.117 -0.197 0.000 1.040 15 I CA -1.931 59.004 61.300 -0.609 0.000 1.171 15 I CB 1.824 39.169 38.000 -1.093 0.000 1.312 15 I HN 0.417 nan 8.210 nan 0.000 0.470 16 P HA 0.185 nan 4.420 nan 0.000 0.275 16 P C -1.371 175.988 177.300 0.097 0.000 1.228 16 P CA 0.118 63.225 63.100 0.012 0.000 0.786 16 P CB 0.400 32.124 31.700 0.041 0.000 0.927 17 Y N -1.303 118.967 120.300 -0.051 0.000 2.588 17 Y HA 0.812 5.452 4.550 0.150 0.000 0.343 17 Y C -0.703 175.104 175.900 -0.156 0.000 1.065 17 Y CA -1.122 56.934 58.100 -0.072 0.000 1.038 17 Y CB 0.995 39.343 38.460 -0.186 0.000 1.297 17 Y HN 0.451 nan 8.280 nan 0.000 0.467 18 T N -0.802 113.747 114.554 -0.009 0.000 2.916 18 T HA 0.708 5.148 4.350 0.150 0.000 0.292 18 T C -1.500 173.191 174.700 -0.015 0.000 1.055 18 T CA -0.666 61.383 62.100 -0.084 0.000 1.009 18 T CB 1.560 70.442 68.868 0.024 0.000 1.118 18 T HN 0.449 nan 8.240 nan 0.000 0.497 19 F N 1.074 121.129 119.950 0.174 0.000 2.411 19 F HA 0.673 5.288 4.527 0.145 0.000 0.352 19 F C 0.503 176.372 175.800 0.114 0.000 1.123 19 F CA -1.154 56.936 58.000 0.149 0.000 1.044 19 F CB 1.541 40.612 39.000 0.119 0.000 1.135 19 F HN 0.929 nan 8.300 nan 0.000 0.461 20 A N 2.553 125.565 122.820 0.320 0.000 2.322 20 A HA 0.568 4.978 4.320 0.150 0.000 0.327 20 A C 0.788 178.491 177.584 0.199 0.000 1.394 20 A CA -0.072 52.092 52.037 0.213 0.000 0.921 20 A CB -0.240 18.857 19.000 0.162 0.000 1.153 20 A HN 1.420 nan 8.150 nan 0.000 0.523 21 G N 1.426 110.310 108.800 0.140 0.000 2.246 21 G HA2 -0.120 3.930 3.960 0.150 0.000 0.273 21 G HA3 -0.120 3.930 3.960 0.150 0.000 0.273 21 G C -0.032 174.907 174.900 0.065 0.000 1.055 21 G CA 0.296 45.453 45.100 0.096 0.000 0.851 21 G HN 1.305 nan 8.290 nan 0.000 0.500 22 V N 1.117 121.055 119.914 0.041 0.000 2.435 22 V HA 0.662 4.872 4.120 0.150 0.000 0.290 22 V C 1.113 177.124 176.094 -0.139 0.000 1.030 22 V CA -0.206 62.053 62.300 -0.067 0.000 0.881 22 V CB 1.605 33.347 31.823 -0.134 0.000 0.983 22 V HN 0.985 nan 8.190 nan 0.000 0.445 23 S N 3.766 119.384 115.700 -0.138 0.000 2.576 23 S HA 0.211 4.771 4.470 0.150 0.000 0.272 23 S C 1.552 176.043 174.600 -0.182 0.000 1.352 23 S CA 0.144 58.267 58.200 -0.129 0.000 1.021 23 S CB 1.206 64.341 63.200 -0.108 0.000 0.887 23 S HN 1.072 nan 8.310 nan 0.000 0.542 24 G N 1.400 110.117 108.800 -0.139 0.000 2.469 24 G HA2 -0.105 3.946 3.960 0.150 0.000 0.219 24 G HA3 -0.105 3.946 3.960 0.150 0.000 0.219 24 G C 1.573 176.380 174.900 -0.154 0.000 1.150 24 G CA 0.895 45.909 45.100 -0.144 0.000 0.763 24 G HN 1.166 nan 8.290 nan 0.000 0.561 25 A N 0.938 123.682 122.820 -0.128 0.000 1.902 25 A HA -0.054 4.356 4.320 0.150 0.000 0.217 25 A C 2.119 179.612 177.584 -0.152 0.000 1.181 25 A CA 2.134 54.100 52.037 -0.118 0.000 0.623 25 A CB -0.402 18.540 19.000 -0.096 0.000 0.818 25 A HN 0.286 nan 8.150 nan 0.000 0.443 26 D N -0.439 119.848 120.400 -0.187 0.000 2.144 26 D HA -0.119 4.611 4.640 0.150 0.000 0.200 26 D C 2.218 178.338 176.300 -0.299 0.000 0.978 26 D CA 1.238 55.105 54.000 -0.221 0.000 0.833 26 D CB -0.434 40.236 40.800 -0.217 0.000 0.961 26 D HN 0.609 nan 8.370 nan 0.000 0.470 27 Q N 0.383 119.921 119.800 -0.438 0.000 2.061 27 Q HA -0.120 4.310 4.340 0.150 0.000 0.204 27 Q C 2.290 178.124 176.000 -0.275 0.000 0.984 27 Q CA 1.405 56.825 55.803 -0.638 0.000 0.846 27 Q CB -0.141 28.153 28.738 -0.741 0.000 0.902 27 Q HN 0.133 nan 8.270 nan 0.000 0.421 28 S N 0.751 116.344 115.700 -0.178 0.000 2.370 28 S HA -0.194 4.366 4.470 0.150 0.000 0.226 28 S C 2.060 176.619 174.600 -0.068 0.000 1.033 28 S CA 1.101 59.247 58.200 -0.090 0.000 1.011 28 S CB -0.314 62.844 63.200 -0.070 0.000 0.852 28 S HN 0.515 nan 8.310 nan 0.000 0.457 29 A N 1.240 124.007 122.820 -0.089 0.000 1.902 29 A HA -0.018 4.392 4.320 0.150 0.000 0.217 29 A C 2.076 179.630 177.584 -0.051 0.000 1.181 29 A CA 1.187 53.192 52.037 -0.053 0.000 0.623 29 A CB -0.649 18.300 19.000 -0.085 0.000 0.818 29 A HN 0.488 nan 8.150 nan 0.000 0.443 30 I N -0.382 120.133 120.570 -0.092 0.000 2.315 30 I HA -0.216 4.044 4.170 0.150 0.000 0.248 30 I C 2.249 178.295 176.117 -0.118 0.000 1.117 30 I CA 0.850 62.095 61.300 -0.091 0.000 1.404 30 I CB -0.281 37.721 38.000 0.004 0.000 1.071 30 I HN 0.263 nan 8.210 nan 0.000 0.419 31 L N -0.184 121.008 121.223 -0.052 0.000 2.131 31 L HA -0.228 4.203 4.340 0.150 0.000 0.210 31 L C 2.717 179.557 176.870 -0.049 0.000 1.092 31 L CA 1.359 56.165 54.840 -0.057 0.000 0.759 31 L CB -0.572 41.500 42.059 0.021 0.000 0.903 31 L HN 0.263 nan 8.230 nan 0.000 0.435 32 S N 0.039 115.740 115.700 0.001 0.000 2.368 32 S HA -0.125 4.435 4.470 0.150 0.000 0.224 32 S C 2.070 176.754 174.600 0.139 0.000 1.029 32 S CA 1.314 59.568 58.200 0.090 0.000 0.988 32 S CB -0.425 62.855 63.200 0.134 0.000 0.838 32 S HN 0.504 nan 8.310 nan 0.000 0.462 33 G N 1.477 110.257 108.800 -0.034 0.000 2.446 33 G HA2 -0.220 3.830 3.960 0.150 0.000 0.217 33 G HA3 -0.220 3.830 3.960 0.150 0.000 0.217 33 G C 1.509 176.284 174.900 -0.208 0.000 1.168 33 G CA 1.121 46.061 45.100 -0.266 0.000 0.771 33 G HN 0.540 nan 8.290 nan 0.000 0.551 34 M N -0.084 119.332 119.600 -0.307 0.000 2.108 34 M HA -0.130 4.440 4.480 0.150 0.000 0.261 34 M C 2.667 178.934 176.300 -0.055 0.000 1.066 34 M CA 1.795 56.864 55.300 -0.386 0.000 1.107 34 M CB -0.319 31.883 32.600 -0.664 0.000 1.356 34 M HN 0.371 nan 8.290 nan 0.000 0.406 35 Q N 0.610 120.401 119.800 -0.016 0.000 2.084 35 Q HA -0.253 4.177 4.340 0.150 0.000 0.202 35 Q C 1.885 177.927 176.000 0.071 0.000 0.978 35 Q CA 1.897 57.729 55.803 0.047 0.000 0.844 35 Q CB -0.065 28.704 28.738 0.053 0.000 0.898 35 Q HN 0.557 nan 8.270 nan 0.000 0.426 36 E N 0.036 120.295 120.200 0.099 0.000 2.085 36 E HA -0.220 4.220 4.350 0.150 0.000 0.194 36 E C 2.029 178.671 176.600 0.071 0.000 0.994 36 E CA 1.249 57.719 56.400 0.117 0.000 0.801 36 E CB -0.138 29.698 29.700 0.226 0.000 0.743 36 E HN 0.432 nan 8.360 nan 0.000 0.453 37 L N 0.606 121.867 121.223 0.063 0.000 2.046 37 L HA -0.182 4.249 4.340 0.150 0.000 0.208 37 L C 2.438 179.351 176.870 0.072 0.000 1.077 37 L CA 1.499 56.385 54.840 0.076 0.000 0.747 37 L CB -0.267 41.889 42.059 0.161 0.000 0.896 37 L HN 0.174 nan 8.230 nan 0.000 0.432 38 E N -0.351 119.908 120.200 0.098 0.000 2.152 38 E HA -0.189 4.251 4.350 0.150 0.000 0.192 38 E C 2.033 178.656 176.600 0.038 0.000 0.983 38 E CA 0.769 57.209 56.400 0.067 0.000 0.818 38 E CB 0.052 29.808 29.700 0.093 0.000 0.758 38 E HN 0.528 nan 8.360 nan 0.000 0.467 39 E N 0.767 120.991 120.200 0.040 0.000 2.106 39 E HA -0.126 4.314 4.350 0.150 0.000 0.192 39 E C 1.663 178.272 176.600 0.015 0.000 0.984 39 E CA 0.868 57.283 56.400 0.025 0.000 0.806 39 E CB 0.138 29.853 29.700 0.025 0.000 0.750 39 E HN 0.084 nan 8.360 nan 0.000 0.458 40 K N 0.023 120.432 120.400 0.015 0.000 2.352 40 K HA 0.047 4.457 4.320 0.150 0.000 0.194 40 K C 0.742 177.343 176.600 0.002 0.000 1.038 40 K CA 0.675 56.965 56.287 0.005 0.000 1.023 40 K CB 0.888 33.390 32.500 0.004 0.000 0.840 40 K HN 0.100 nan 8.250 nan 0.000 0.519 41 T N -3.197 111.356 114.554 -0.002 0.000 2.812 41 T HA 0.134 4.575 4.350 0.150 0.000 0.294 41 T C 1.085 175.770 174.700 -0.024 0.000 1.159 41 T CA -0.907 61.185 62.100 -0.013 0.000 1.008 41 T CB 1.182 70.028 68.868 -0.036 0.000 1.289 41 T HN 0.189 nan 8.240 nan 0.000 0.514 42 c N 0.779 119.360 118.600 -0.031 0.000 2.576 42 c HA 0.439 5.099 4.570 0.150 0.000 0.267 42 c C 1.111 175.137 174.090 -0.106 0.000 1.364 42 c CA -0.861 55.446 56.329 -0.037 0.000 1.723 42 c CB -1.680 40.834 42.510 0.008 0.000 1.778 42 c HN 0.703 nan 8.230 nan 0.000 0.572 43 I N 2.618 123.072 120.570 -0.194 0.000 2.710 43 I HA 0.246 4.506 4.170 0.150 0.000 0.286 43 I C 0.297 176.247 176.117 -0.279 0.000 1.181 43 I CA 1.032 62.124 61.300 -0.346 0.000 1.430 43 I CB 0.005 37.721 38.000 -0.474 0.000 1.367 43 I HN 0.390 nan 8.210 nan 0.000 0.577 44 R N 5.998 126.296 120.500 -0.337 0.000 2.513 44 R HA 0.440 4.870 4.340 0.150 0.000 0.301 44 R C -1.185 174.918 176.300 -0.328 0.000 0.968 44 R CA -0.740 55.234 56.100 -0.211 0.000 0.872 44 R CB 1.450 31.699 30.300 -0.085 0.000 1.177 44 R HN 0.245 nan 8.270 nan 0.000 0.444 45 F N 2.185 122.111 119.950 -0.040 0.000 2.394 45 F HA 0.418 5.036 4.527 0.150 0.000 0.340 45 F C 0.835 176.734 175.800 0.165 0.000 1.105 45 F CA -0.672 57.344 58.000 0.028 0.000 1.124 45 F CB 1.538 40.485 39.000 -0.088 0.000 1.145 45 F HN 0.147 nan 8.300 nan 0.000 0.505 46 V N 1.445 121.549 119.914 0.317 0.000 2.709 46 V HA 0.637 4.848 4.120 0.150 0.000 0.308 46 V C -2.987 172.931 176.094 -0.292 0.000 1.062 46 V CA -3.178 59.170 62.300 0.081 0.000 0.901 46 V CB 1.842 33.665 31.823 0.000 0.000 1.003 46 V HN 0.417 nan 8.190 nan 0.000 0.425 47 P HA 0.160 nan 4.420 nan 0.000 0.267 47 P C -0.347 176.681 177.300 -0.452 0.000 1.209 47 P CA 0.011 62.660 63.100 -0.751 0.000 0.763 47 P CB 0.336 31.791 31.700 -0.408 0.000 0.816 48 R N 3.062 123.268 120.500 -0.491 0.000 2.590 48 R HA 0.135 4.565 4.340 0.150 0.000 0.274 48 R C 0.687 176.807 176.300 -0.299 0.000 1.061 48 R CA 0.882 56.766 56.100 -0.361 0.000 1.081 48 R CB 0.289 30.288 30.300 -0.502 0.000 0.984 48 R HN 0.611 nan 8.270 nan 0.000 0.448 49 T N -1.299 113.119 114.554 -0.227 0.000 3.400 49 T HA -0.005 4.435 4.350 0.150 0.000 0.228 49 T C 1.365 175.973 174.700 -0.153 0.000 0.992 49 T CA 0.621 62.620 62.100 -0.167 0.000 1.222 49 T CB -0.179 68.623 68.868 -0.110 0.000 1.236 49 T HN 0.610 nan 8.240 nan 0.000 0.357 50 T N -0.566 113.923 114.554 -0.107 0.000 2.985 50 T HA 0.338 4.778 4.350 0.150 0.000 0.254 50 T C 0.147 174.826 174.700 -0.035 0.000 1.021 50 T CA -0.281 61.779 62.100 -0.066 0.000 0.957 50 T CB -0.222 68.625 68.868 -0.035 0.000 1.047 50 T HN 0.356 nan 8.240 nan 0.000 0.511 51 E N 2.607 122.787 120.200 -0.034 0.000 2.452 51 E HA 0.219 4.659 4.350 0.150 0.000 0.261 51 E C 1.245 177.936 176.600 0.152 0.000 0.987 51 E CA 0.355 56.789 56.400 0.057 0.000 0.926 51 E CB 0.850 30.605 29.700 0.093 0.000 0.934 51 E HN 0.449 nan 8.360 nan 0.000 0.452 52 S N 1.452 117.256 115.700 0.172 0.000 2.446 52 S HA -0.041 4.520 4.470 0.150 0.000 0.225 52 S C 0.242 175.004 174.600 0.269 0.000 1.016 52 S CA 0.252 58.578 58.200 0.210 0.000 0.943 52 S CB 0.170 63.432 63.200 0.102 0.000 0.786 52 S HN 0.377 nan 8.310 nan 0.000 0.508 53 D N 1.719 122.277 120.400 0.264 0.000 2.329 53 D HA 0.573 5.303 4.640 0.150 0.000 0.232 53 D C -0.627 176.005 176.300 0.554 0.000 1.088 53 D CA -0.256 53.897 54.000 0.254 0.000 0.835 53 D CB 0.973 41.839 40.800 0.109 0.000 1.078 53 D HN 0.597 nan 8.370 nan 0.000 0.495 54 Y N -1.460 119.057 120.300 0.362 0.000 2.677 54 Y HA 0.561 5.202 4.550 0.152 0.000 0.334 54 Y C -1.628 174.444 175.900 0.286 0.000 1.196 54 Y CA -1.384 56.896 58.100 0.300 0.000 1.059 54 Y CB 0.591 39.126 38.460 0.124 0.000 1.315 54 Y HN -0.002 nan 8.280 nan 0.000 0.455 55 V N 2.153 122.249 119.914 0.303 0.000 2.383 55 V HA 0.277 4.487 4.120 0.150 0.000 0.275 55 V C -0.248 176.014 176.094 0.281 0.000 1.036 55 V CA -0.560 61.872 62.300 0.220 0.000 0.889 55 V CB 1.178 33.086 31.823 0.142 0.000 0.985 55 V HN 0.796 nan 8.190 nan 0.000 0.459 56 E N 5.420 125.745 120.200 0.209 0.000 2.081 56 E HA 0.419 4.859 4.350 0.150 0.000 0.281 56 E C -0.905 175.843 176.600 0.247 0.000 0.986 56 E CA -0.487 56.055 56.400 0.236 0.000 0.796 56 E CB 0.751 30.555 29.700 0.174 0.000 1.085 56 E HN 0.642 nan 8.360 nan 0.000 0.398 57 I N 6.231 126.940 120.570 0.232 0.000 2.331 57 I HA 0.312 4.572 4.170 0.150 0.000 0.292 57 I C -0.354 175.990 176.117 0.377 0.000 0.998 57 I CA -0.730 60.714 61.300 0.241 0.000 1.267 57 I CB 0.346 38.433 38.000 0.145 0.000 1.386 57 I HN 0.424 nan 8.210 nan 0.000 0.476 58 F N 2.700 122.664 119.950 0.022 0.000 2.626 58 F HA 0.601 5.215 4.527 0.145 0.000 0.311 58 F C 0.312 176.077 175.800 -0.058 0.000 1.088 58 F CA -1.006 57.003 58.000 0.015 0.000 0.949 58 F CB 1.369 40.381 39.000 0.021 0.000 1.322 58 F HN 0.385 nan 8.300 nan 0.000 0.461 59 T N -3.208 111.238 114.554 -0.180 0.000 3.043 59 T HA 0.114 4.554 4.350 0.150 0.000 0.272 59 T C 1.047 175.625 174.700 -0.203 0.000 0.990 59 T CA 0.582 62.511 62.100 -0.285 0.000 0.897 59 T CB -0.518 68.252 68.868 -0.163 0.000 1.111 59 T HN 0.741 nan 8.240 nan 0.000 0.529 60 S N 0.486 116.171 115.700 -0.025 0.000 2.593 60 S HA 0.432 4.992 4.470 0.150 0.000 0.217 60 S C 1.231 175.898 174.600 0.112 0.000 0.966 60 S CA -0.117 58.135 58.200 0.087 0.000 0.914 60 S CB -0.264 63.054 63.200 0.197 0.000 0.776 60 S HN 0.679 nan 8.310 nan 0.000 0.523 61 G N 0.650 109.450 108.800 -0.001 0.000 2.583 61 G HA2 0.575 4.625 3.960 0.150 0.000 0.280 61 G HA3 0.575 4.625 3.960 0.150 0.000 0.280 61 G C -0.927 173.980 174.900 0.012 0.000 1.376 61 G CA -0.768 44.407 45.100 0.124 0.000 1.043 61 G HN 0.313 nan 8.290 nan 0.000 0.538 62 S N -0.790 114.986 115.700 0.127 0.000 2.454 62 S HA 0.724 5.284 4.470 0.150 0.000 0.306 62 S C 0.349 175.059 174.600 0.182 0.000 1.100 62 S CA 0.407 58.674 58.200 0.113 0.000 1.087 62 S CB 1.005 64.287 63.200 0.138 0.000 1.019 62 S HN 1.947 nan 8.310 nan 0.000 0.480 63 G N 1.205 110.054 108.800 0.083 0.000 2.707 63 G HA2 -0.142 3.908 3.960 0.150 0.000 0.686 63 G HA3 -0.142 3.908 3.960 0.150 0.000 0.686 63 G C -0.591 174.293 174.900 -0.028 0.000 1.315 63 G CA -0.753 44.434 45.100 0.145 0.000 0.832 63 G HN 0.958 nan 8.290 nan 0.000 0.573 64 c N 2.126 120.760 118.600 0.057 0.000 2.251 64 c HA 0.914 5.574 4.570 0.150 0.000 0.323 64 c C 0.307 174.515 174.090 0.197 0.000 1.241 64 c CA -0.356 55.969 56.329 -0.007 0.000 1.601 64 c CB -1.102 41.454 42.510 0.076 0.000 2.251 64 c HN 0.991 nan 8.230 nan 0.000 0.488 65 W N 1.131 122.487 121.300 0.093 0.000 3.066 65 W HA 0.760 5.431 4.660 0.019 0.000 0.330 65 W C -1.130 175.443 176.519 0.090 0.000 1.253 65 W CA -0.662 56.742 57.345 0.098 0.000 1.187 65 W CB 1.154 30.639 29.460 0.042 0.000 1.434 65 W HN 0.531 nan 8.180 nan 0.000 0.572 66 S N -0.036 115.953 115.700 0.481 0.000 2.567 66 S HA 0.567 5.128 4.470 0.150 0.000 0.270 66 S C -1.623 173.071 174.600 0.157 0.000 1.152 66 S CA -0.478 57.945 58.200 0.372 0.000 0.835 66 S CB 1.046 64.429 63.200 0.306 0.000 1.115 66 S HN 0.373 nan 8.310 nan 0.000 0.459 67 Y N 0.803 121.237 120.300 0.223 0.000 2.330 67 Y HA 0.390 5.039 4.550 0.165 0.000 0.341 67 Y C 0.623 176.536 175.900 0.021 0.000 1.278 67 Y CA -0.187 57.964 58.100 0.085 0.000 1.453 67 Y CB 0.514 39.033 38.460 0.098 0.000 1.342 67 Y HN 0.338 nan 8.280 nan 0.000 0.590 68 V N 2.317 122.266 119.914 0.058 0.000 2.350 68 V HA 0.564 4.774 4.120 0.150 0.000 0.276 68 V C 0.498 176.573 176.094 -0.031 0.000 1.028 68 V CA 0.012 62.244 62.300 -0.113 0.000 0.860 68 V CB 0.243 31.704 31.823 -0.604 0.000 0.990 68 V HN 1.069 nan 8.190 nan 0.000 0.453 69 G N 4.968 113.829 108.800 0.102 0.000 2.741 69 G HA2 -0.230 3.820 3.960 0.150 0.000 0.222 69 G HA3 -0.230 3.820 3.960 0.150 0.000 0.222 69 G C -0.242 174.681 174.900 0.038 0.000 1.364 69 G CA -0.090 45.076 45.100 0.109 0.000 0.866 69 G HN 0.910 nan 8.290 nan 0.000 0.555 70 R N 0.224 120.500 120.500 -0.374 0.000 2.234 70 R HA 0.513 4.944 4.340 0.150 0.000 0.324 70 R C 1.752 177.817 176.300 -0.391 0.000 1.054 70 R CA 0.045 55.658 56.100 -0.813 0.000 0.912 70 R CB 0.095 29.462 30.300 -1.555 0.000 1.030 70 R HN 0.833 nan 8.270 nan 0.000 0.455 71 I N 0.921 121.297 120.570 -0.322 0.000 3.783 71 I HA 0.175 4.435 4.170 0.150 0.000 0.310 71 I C -0.458 175.520 176.117 -0.231 0.000 1.274 71 I CA -0.004 61.140 61.300 -0.260 0.000 1.294 71 I CB 0.154 37.906 38.000 -0.415 0.000 1.051 71 I HN 0.713 nan 8.210 nan 0.000 0.435 72 S N 0.204 115.751 115.700 -0.255 0.000 2.971 72 S HA 0.241 4.802 4.470 0.150 0.000 0.856 72 S C 0.044 174.554 174.600 -0.151 0.000 0.951 72 S CA -0.231 57.859 58.200 -0.182 0.000 1.380 72 S CB -1.605 61.512 63.200 -0.138 0.000 0.986 72 S HN 2.353 nan 8.310 nan 0.000 0.235 73 G N 2.369 111.109 108.800 -0.100 0.000 2.725 73 G HA2 0.396 4.446 3.960 0.150 0.000 0.220 73 G HA3 0.396 4.446 3.960 0.150 0.000 0.220 73 G C 0.334 175.104 174.900 -0.216 0.000 1.357 73 G CA 0.440 45.479 45.100 -0.102 0.000 0.866 73 G HN 2.516 nan 8.290 nan 0.000 0.548 74 A N 0.250 122.855 122.820 -0.358 0.000 2.488 74 A HA 0.599 5.009 4.320 0.150 0.000 0.249 74 A C 0.690 178.088 177.584 -0.310 0.000 1.083 74 A CA 1.356 52.985 52.037 -0.680 0.000 0.768 74 A CB 0.099 18.716 19.000 -0.640 0.000 1.017 74 A HN 1.596 nan 8.150 nan 0.000 0.496 75 Q N 2.585 122.266 119.800 -0.200 0.000 2.323 75 Q HA 0.512 4.942 4.340 0.150 0.000 0.271 75 Q C -1.138 174.980 176.000 0.198 0.000 1.048 75 Q CA -0.767 55.041 55.803 0.009 0.000 0.792 75 Q CB 1.385 30.108 28.738 -0.024 0.000 1.280 75 Q HN 0.747 nan 8.270 nan 0.000 0.441 76 Q N 1.138 121.165 119.800 0.379 0.000 2.259 76 Q HA 0.496 4.926 4.340 0.150 0.000 0.246 76 Q C -0.829 175.411 176.000 0.399 0.000 0.920 76 Q CA -0.657 55.378 55.803 0.387 0.000 0.895 76 Q CB 2.093 31.099 28.738 0.447 0.000 1.220 76 Q HN 0.498 nan 8.270 nan 0.000 0.439 77 V N 1.646 121.687 119.914 0.212 0.000 2.407 77 V HA 0.216 4.426 4.120 0.150 0.000 0.291 77 V C -0.384 175.522 176.094 -0.313 0.000 1.018 77 V CA -0.485 61.810 62.300 -0.007 0.000 0.842 77 V CB 1.721 33.571 31.823 0.045 0.000 0.996 77 V HN 0.722 nan 8.190 nan 0.000 0.426 78 S N 6.023 121.150 115.700 -0.955 0.000 2.457 78 S HA 0.678 5.239 4.470 0.150 0.000 0.289 78 S C -0.576 173.543 174.600 -0.802 0.000 1.163 78 S CA -0.472 56.918 58.200 -1.349 0.000 1.078 78 S CB 0.328 62.238 63.200 -2.149 0.000 0.987 78 S HN 0.604 nan 8.310 nan 0.000 0.482 79 L N 5.337 126.180 121.223 -0.633 0.000 2.457 79 L HA 0.382 4.812 4.340 0.150 0.000 0.252 79 L C 0.376 177.024 176.870 -0.371 0.000 1.132 79 L CA -0.424 54.186 54.840 -0.383 0.000 0.938 79 L CB 1.083 42.987 42.059 -0.258 0.000 1.246 79 L HN 0.731 nan 8.230 nan 0.000 0.476 80 Q N 1.267 120.859 119.800 -0.346 0.000 2.549 80 Q HA -0.122 4.308 4.340 0.150 0.000 0.347 80 Q C 1.274 177.140 176.000 -0.223 0.000 1.081 80 Q CA 0.723 56.371 55.803 -0.258 0.000 1.093 80 Q CB 1.198 29.837 28.738 -0.164 0.000 1.067 80 Q HN 0.759 nan 8.270 nan 0.000 0.398 81 A N 5.105 127.808 122.820 -0.194 0.000 1.908 81 A HA -0.153 4.257 4.320 0.150 0.000 0.218 81 A C 0.442 177.911 177.584 -0.191 0.000 1.181 81 A CA 1.432 53.359 52.037 -0.183 0.000 0.627 81 A CB 0.024 18.944 19.000 -0.133 0.000 0.818 81 A HN 0.828 nan 8.150 nan 0.000 0.445 82 N N -0.886 117.726 118.700 -0.147 0.000 2.707 82 N HA 0.447 5.278 4.740 0.150 0.000 0.235 82 N C 0.445 175.894 175.510 -0.101 0.000 1.028 82 N CA 0.750 53.726 53.050 -0.123 0.000 0.906 82 N CB 1.244 39.683 38.487 -0.080 0.000 1.131 82 N HN 0.459 nan 8.380 nan 0.000 0.509 83 G N -0.342 108.388 108.800 -0.116 0.000 3.511 83 G HA2 -0.170 3.880 3.960 0.150 0.000 0.218 83 G HA3 -0.170 3.880 3.960 0.150 0.000 0.218 83 G C 0.626 175.523 174.900 -0.006 0.000 1.001 83 G CA -0.084 44.999 45.100 -0.028 0.000 0.877 83 G HN 0.548 nan 8.290 nan 0.000 0.450 84 c N 1.191 119.673 118.600 -0.197 0.000 3.580 84 c HA 0.489 5.149 4.570 0.150 0.000 0.337 84 c C 1.209 175.108 174.090 -0.317 0.000 1.412 84 c CA 0.089 56.325 56.329 -0.155 0.000 1.797 84 c CB 0.355 42.777 42.510 -0.147 0.000 2.470 84 c HN 0.236 nan 8.230 nan 0.000 0.691 85 V N 2.456 121.985 119.914 -0.643 0.000 2.008 85 V HA 0.229 4.439 4.120 0.150 0.000 0.262 85 V C -0.955 174.695 176.094 -0.739 0.000 1.580 85 V CA 0.432 62.402 62.300 -0.550 0.000 1.515 85 V CB -1.598 29.977 31.823 -0.413 0.000 1.474 85 V HN 0.422 nan 8.190 nan 0.000 0.504 86 Y N -0.483 119.799 120.300 -0.029 0.000 2.442 86 Y HA 0.420 5.056 4.550 0.144 0.000 0.344 86 Y C 1.107 177.032 175.900 0.043 0.000 0.976 86 Y CA -1.407 56.701 58.100 0.014 0.000 1.040 86 Y CB 1.206 39.684 38.460 0.030 0.000 1.228 86 Y HN 0.297 nan 8.280 nan 0.000 0.451 87 H N 1.849 120.985 119.070 0.110 0.000 2.319 87 H HA -0.152 4.495 4.556 0.151 0.000 0.297 87 H C 2.036 177.390 175.328 0.042 0.000 1.097 87 H CA 2.636 58.700 56.048 0.026 0.000 1.285 87 H CB -0.139 29.605 29.762 -0.029 0.000 1.368 87 H HN 0.987 nan 8.280 nan 0.000 0.495 88 G N -1.671 107.212 108.800 0.137 0.000 2.408 88 G HA2 -0.236 3.814 3.960 0.150 0.000 0.217 88 G HA3 -0.236 3.814 3.960 0.150 0.000 0.217 88 G C 1.752 176.712 174.900 0.099 0.000 1.150 88 G CA 1.189 46.338 45.100 0.082 0.000 0.776 88 G HN 0.456 nan 8.290 nan 0.000 0.542 89 T N 1.293 115.939 114.554 0.153 0.000 2.777 89 T HA -0.019 4.421 4.350 0.150 0.000 0.266 89 T C 2.388 177.150 174.700 0.104 0.000 1.040 89 T CA 0.843 63.037 62.100 0.157 0.000 1.141 89 T CB -0.120 68.864 68.868 0.194 0.000 0.868 89 T HN 0.246 nan 8.240 nan 0.000 0.444 90 I N 0.812 121.387 120.570 0.009 0.000 2.179 90 I HA -0.153 4.107 4.170 0.150 0.000 0.242 90 I C 2.266 178.330 176.117 -0.089 0.000 1.088 90 I CA 1.194 62.452 61.300 -0.071 0.000 1.357 90 I CB -0.442 37.472 38.000 -0.143 0.000 1.051 90 I HN 0.188 nan 8.210 nan 0.000 0.409 91 L N -0.194 120.949 121.223 -0.134 0.000 2.013 91 L HA -0.307 4.123 4.340 0.150 0.000 0.212 91 L C 2.720 179.575 176.870 -0.025 0.000 1.073 91 L CA 1.843 56.616 54.840 -0.112 0.000 0.753 91 L CB -0.954 41.026 42.059 -0.132 0.000 0.890 91 L HN 0.337 nan 8.230 nan 0.000 0.432 92 H N -0.228 118.811 119.070 -0.051 0.000 2.290 92 H HA -0.176 4.468 4.556 0.147 0.000 0.298 92 H C 2.141 177.420 175.328 -0.082 0.000 1.087 92 H CA 1.876 57.890 56.048 -0.056 0.000 1.291 92 H CB 0.046 29.846 29.762 0.063 0.000 1.369 92 H HN 0.310 nan 8.280 nan 0.000 0.492 93 A N 0.502 123.407 122.820 0.142 0.000 1.898 93 A HA -0.086 4.324 4.320 0.150 0.000 0.216 93 A C 2.531 180.176 177.584 0.102 0.000 1.181 93 A CA 1.468 53.611 52.037 0.176 0.000 0.620 93 A CB -0.829 18.267 19.000 0.159 0.000 0.819 93 A HN 0.480 nan 8.150 nan 0.000 0.442 94 L N -1.432 119.810 121.223 0.031 0.000 2.083 94 L HA -0.162 4.268 4.340 0.150 0.000 0.209 94 L C 2.778 179.702 176.870 0.090 0.000 1.083 94 L CA 1.694 56.568 54.840 0.057 0.000 0.752 94 L CB -0.397 41.653 42.059 -0.015 0.000 0.899 94 L HN 0.541 nan 8.230 nan 0.000 0.433 95 M N -1.308 118.285 119.600 -0.013 0.000 2.254 95 M HA -0.170 4.400 4.480 0.150 0.000 0.265 95 M C 2.360 178.704 176.300 0.073 0.000 1.066 95 M CA 1.320 56.607 55.300 -0.021 0.000 1.123 95 M CB -0.141 32.334 32.600 -0.207 0.000 1.388 95 M HN 0.238 nan 8.290 nan 0.000 0.425 96 H N 0.104 119.169 119.070 -0.008 0.000 2.267 96 H HA -0.106 4.540 4.556 0.150 0.000 0.297 96 H C 2.146 177.534 175.328 0.099 0.000 1.080 96 H CA 1.970 58.006 56.048 -0.021 0.000 1.278 96 H CB -0.851 28.879 29.762 -0.054 0.000 1.365 96 H HN 0.522 nan 8.280 nan 0.000 0.489 97 A N 0.946 123.949 122.820 0.306 0.000 1.940 97 A HA -0.148 4.262 4.320 0.150 0.000 0.219 97 A C 2.742 180.617 177.584 0.484 0.000 1.176 97 A CA 1.533 53.796 52.037 0.376 0.000 0.631 97 A CB -0.915 18.274 19.000 0.314 0.000 0.814 97 A HN 0.349 nan 8.150 nan 0.000 0.446 98 I N -1.483 119.301 120.570 0.358 0.000 2.286 98 I HA -0.081 4.179 4.170 0.150 0.000 0.248 98 I C 1.581 177.999 176.117 0.501 0.000 1.115 98 I CA 1.378 62.921 61.300 0.405 0.000 1.392 98 I CB -0.079 38.074 38.000 0.254 0.000 1.065 98 I HN 0.522 nan 8.210 nan 0.000 0.418 99 G N -0.079 108.917 108.800 0.326 0.000 2.334 99 G HA2 -0.028 4.022 3.960 0.150 0.000 0.222 99 G HA3 -0.028 4.022 3.960 0.150 0.000 0.222 99 G C -0.532 174.127 174.900 -0.402 0.000 1.077 99 G CA -0.809 44.290 45.100 -0.000 0.000 0.861 99 G HN 0.053 nan 8.290 nan 0.000 0.508 100 F N -0.185 119.732 119.950 -0.056 0.000 2.563 100 F HA 0.789 5.404 4.527 0.147 0.000 0.316 100 F C 0.609 176.301 175.800 -0.180 0.000 1.076 100 F CA -1.072 56.878 58.000 -0.083 0.000 0.921 100 F CB 1.394 40.341 39.000 -0.089 0.000 1.209 100 F HN 0.083 nan 8.300 nan 0.000 0.462 101 Y N -0.211 120.127 120.300 0.062 0.000 2.865 101 Y HA 0.396 5.035 4.550 0.149 0.000 0.404 101 Y C 0.160 175.927 175.900 -0.221 0.000 1.281 101 Y CA -0.311 57.745 58.100 -0.072 0.000 1.502 101 Y CB 0.134 38.551 38.460 -0.073 0.000 1.563 101 Y HN 0.414 nan 8.280 nan 0.000 0.763 102 H N -0.872 118.290 119.070 0.154 0.000 2.533 102 H HA 0.195 4.838 4.556 0.146 0.000 0.343 102 H C 0.426 175.623 175.328 -0.218 0.000 1.160 102 H CA -0.463 55.503 56.048 -0.137 0.000 1.218 102 H CB 1.719 31.160 29.762 -0.535 0.000 1.566 102 H HN 0.475 nan 8.280 nan 0.000 0.522 103 E N 0.624 120.763 120.200 -0.102 0.000 2.072 103 E HA -0.164 4.276 4.350 0.150 0.000 0.190 103 E C 1.547 178.028 176.600 -0.197 0.000 0.982 103 E CA 1.278 57.572 56.400 -0.176 0.000 0.803 103 E CB 0.046 29.654 29.700 -0.154 0.000 0.755 103 E HN 0.768 nan 8.360 nan 0.000 0.453 104 H N -1.397 117.564 119.070 -0.181 0.000 2.556 104 H HA 0.087 4.731 4.556 0.147 0.000 0.268 104 H C 0.758 176.184 175.328 0.163 0.000 0.996 104 H CA 1.420 57.437 56.048 -0.051 0.000 1.157 104 H CB -0.312 29.291 29.762 -0.264 0.000 1.355 104 H HN 0.198 nan 8.280 nan 0.000 0.597 105 T N -1.833 112.648 114.554 -0.120 0.000 3.174 105 T HA 0.253 4.693 4.350 0.150 0.000 0.269 105 T C 0.669 175.406 174.700 0.061 0.000 1.017 105 T CA -0.675 61.448 62.100 0.038 0.000 0.899 105 T CB 0.372 69.236 68.868 -0.007 0.000 1.077 105 T HN 0.112 nan 8.240 nan 0.000 0.552 106 R N 1.212 121.771 120.500 0.098 0.000 2.679 106 R HA 0.221 4.651 4.340 0.150 0.000 0.268 106 R C 1.929 178.306 176.300 0.129 0.000 1.044 106 R CA 0.051 56.219 56.100 0.113 0.000 1.105 106 R CB 0.377 30.780 30.300 0.172 0.000 0.989 106 R HN 0.392 nan 8.270 nan 0.000 0.447 107 M N 0.958 120.610 119.600 0.088 0.000 2.195 107 M HA -0.173 4.397 4.480 0.150 0.000 0.260 107 M C 0.651 177.009 176.300 0.097 0.000 1.066 107 M CA 1.779 57.127 55.300 0.080 0.000 1.089 107 M CB -0.231 32.403 32.600 0.056 0.000 1.377 107 M HN 0.532 nan 8.290 nan 0.000 0.411 108 D N 0.079 120.557 120.400 0.130 0.000 2.388 108 D HA 0.042 4.773 4.640 0.150 0.000 0.221 108 D C 1.541 177.944 176.300 0.172 0.000 1.133 108 D CA 0.175 54.260 54.000 0.140 0.000 0.831 108 D CB -0.558 40.348 40.800 0.176 0.000 0.962 108 D HN 0.633 nan 8.370 nan 0.000 0.502 109 R N 0.735 121.349 120.500 0.190 0.000 2.120 109 R HA -0.098 4.332 4.340 0.150 0.000 0.234 109 R C 0.804 177.126 176.300 0.036 0.000 1.123 109 R CA 1.303 57.504 56.100 0.168 0.000 0.975 109 R CB -0.769 29.716 30.300 0.309 0.000 0.866 109 R HN -0.078 nan 8.270 nan 0.000 0.446 110 D N 0.354 120.771 120.400 0.029 0.000 2.371 110 D HA -0.055 4.675 4.640 0.150 0.000 0.221 110 D C 0.557 176.787 176.300 -0.116 0.000 0.986 110 D CA 0.561 54.550 54.000 -0.019 0.000 0.899 110 D CB -0.191 40.614 40.800 0.008 0.000 0.902 110 D HN 0.317 nan 8.370 nan 0.000 0.530 111 N N -0.513 118.056 118.700 -0.218 0.000 2.494 111 N HA -0.065 4.765 4.740 0.150 0.000 0.182 111 N C 0.724 175.733 175.510 -0.835 0.000 1.076 111 N CA 0.524 53.271 53.050 -0.505 0.000 0.908 111 N CB 0.147 38.255 38.487 -0.631 0.000 0.967 111 N HN 0.399 nan 8.380 nan 0.000 0.449 112 Y N -1.168 118.965 120.300 -0.278 0.000 2.572 112 Y HA 0.235 4.875 4.550 0.150 0.000 0.274 112 Y C 0.698 176.582 175.900 -0.026 0.000 1.135 112 Y CA -0.486 57.431 58.100 -0.306 0.000 1.230 112 Y CB 0.737 38.587 38.460 -1.015 0.000 1.293 112 Y HN -0.188 nan 8.280 nan 0.000 0.501 113 V N -2.422 117.537 119.914 0.076 0.000 3.040 113 V HA 0.751 4.961 4.120 0.150 0.000 0.312 113 V C -0.554 175.553 176.094 0.022 0.000 1.115 113 V CA -0.761 61.611 62.300 0.120 0.000 0.998 113 V CB 1.756 33.718 31.823 0.232 0.000 1.042 113 V HN -0.061 nan 8.190 nan 0.000 0.433 114 T N 4.681 119.227 114.554 -0.012 0.000 2.797 114 T HA 0.632 5.072 4.350 0.150 0.000 0.279 114 T C -0.362 174.257 174.700 -0.134 0.000 0.991 114 T CA -0.244 61.824 62.100 -0.054 0.000 0.979 114 T CB 1.058 69.897 68.868 -0.048 0.000 0.943 114 T HN 0.599 nan 8.240 nan 0.000 0.444 115 I N 3.901 124.343 120.570 -0.213 0.000 2.312 115 I HA 0.216 4.476 4.170 0.150 0.000 0.291 115 I C 0.304 176.193 176.117 -0.380 0.000 1.031 115 I CA -0.809 60.196 61.300 -0.492 0.000 1.293 115 I CB 0.277 37.766 38.000 -0.852 0.000 1.403 115 I HN 0.508 nan 8.210 nan 0.000 0.484 116 N N 6.809 125.318 118.700 -0.318 0.000 2.663 116 N HA 0.068 4.898 4.740 0.150 0.000 0.250 116 N C 0.783 176.210 175.510 -0.138 0.000 1.129 116 N CA -0.124 52.835 53.050 -0.151 0.000 0.995 116 N CB 0.321 38.756 38.487 -0.087 0.000 1.324 116 N HN 0.391 nan 8.380 nan 0.000 0.512 117 Y N 1.353 121.635 120.300 -0.030 0.000 2.333 117 Y HA -0.199 4.440 4.550 0.149 0.000 0.290 117 Y C 2.525 178.449 175.900 0.041 0.000 1.144 117 Y CA 1.086 59.194 58.100 0.014 0.000 1.228 117 Y CB 0.126 38.597 38.460 0.018 0.000 0.985 117 Y HN 0.509 nan 8.280 nan 0.000 0.542 118 Q N 0.055 119.949 119.800 0.157 0.000 2.291 118 Q HA -0.188 4.242 4.340 0.150 0.000 0.206 118 Q C 0.590 176.648 176.000 0.096 0.000 0.976 118 Q CA 1.607 57.476 55.803 0.110 0.000 0.875 118 Q CB -0.495 28.288 28.738 0.075 0.000 0.927 118 Q HN 0.401 nan 8.270 nan 0.000 0.450 119 N N 0.228 118.978 118.700 0.082 0.000 2.280 119 N HA 0.130 4.960 4.740 0.150 0.000 0.192 119 N C -0.426 175.164 175.510 0.134 0.000 1.109 119 N CA 0.053 53.157 53.050 0.089 0.000 0.855 119 N CB 0.881 39.404 38.487 0.061 0.000 0.974 119 N HN 0.008 nan 8.380 nan 0.000 0.482 120 V N 1.686 121.696 119.914 0.159 0.000 2.498 120 V HA 0.043 4.253 4.120 0.150 0.000 0.279 120 V C 0.456 176.682 176.094 0.220 0.000 1.048 120 V CA -1.111 61.333 62.300 0.240 0.000 0.967 120 V CB 1.346 33.346 31.823 0.294 0.000 0.988 120 V HN 0.106 nan 8.190 nan 0.000 0.473 121 D N 7.692 128.233 120.400 0.235 0.000 2.520 121 D HA 0.004 4.734 4.640 0.150 0.000 0.243 121 D C -1.294 175.098 176.300 0.152 0.000 1.160 121 D CA -1.391 52.719 54.000 0.184 0.000 0.877 121 D CB 1.548 42.473 40.800 0.209 0.000 1.150 121 D HN 0.288 nan 8.370 nan 0.000 0.494 122 P HA -0.102 nan 4.420 nan 0.000 0.234 122 P C 0.935 178.281 177.300 0.076 0.000 1.167 122 P CA 0.590 63.750 63.100 0.100 0.000 0.763 122 P CB 0.012 31.760 31.700 0.080 0.000 0.835 123 S N -2.311 113.433 115.700 0.073 0.000 2.558 123 S HA 0.118 4.679 4.470 0.150 0.000 0.217 123 S C 1.499 176.115 174.600 0.028 0.000 0.975 123 S CA 0.219 58.449 58.200 0.050 0.000 0.912 123 S CB -0.511 62.721 63.200 0.053 0.000 0.776 123 S HN -0.064 nan 8.310 nan 0.000 0.526 124 M N 1.914 121.530 119.600 0.028 0.000 2.300 124 M HA 0.166 4.736 4.480 0.150 0.000 0.313 124 M C 1.743 177.964 176.300 -0.131 0.000 0.988 124 M CA 0.835 56.081 55.300 -0.089 0.000 1.012 124 M CB -0.338 32.232 32.600 -0.049 0.000 1.586 124 M HN 0.601 nan 8.290 nan 0.000 0.562 125 T N -1.792 112.787 114.554 0.042 0.000 2.833 125 T HA -0.069 4.371 4.350 0.150 0.000 0.269 125 T C 1.759 176.556 174.700 0.162 0.000 1.054 125 T CA 1.880 64.096 62.100 0.194 0.000 1.135 125 T CB -0.361 68.646 68.868 0.231 0.000 0.869 125 T HN 0.219 nan 8.240 nan 0.000 0.466 126 S N 2.075 117.792 115.700 0.027 0.000 2.507 126 S HA 0.001 4.561 4.470 0.150 0.000 0.235 126 S C 1.678 176.244 174.600 -0.057 0.000 0.988 126 S CA 0.714 58.923 58.200 0.014 0.000 0.944 126 S CB -0.631 62.560 63.200 -0.016 0.000 0.762 126 S HN 0.706 nan 8.310 nan 0.000 0.526 127 N N 0.109 118.656 118.700 -0.255 0.000 2.573 127 N HA 0.027 4.857 4.740 0.150 0.000 0.187 127 N C 0.310 175.586 175.510 -0.390 0.000 1.107 127 N CA 0.645 53.419 53.050 -0.459 0.000 0.918 127 N CB -0.023 37.801 38.487 -1.105 0.000 0.966 127 N HN 0.318 nan 8.380 nan 0.000 0.448 128 F N 0.638 120.595 119.950 0.012 0.000 2.695 128 F HA 0.189 4.811 4.527 0.160 0.000 0.303 128 F C 0.377 176.271 175.800 0.158 0.000 1.091 128 F CA -0.615 57.461 58.000 0.125 0.000 1.300 128 F CB 0.058 39.114 39.000 0.094 0.000 1.071 128 F HN -0.196 nan 8.300 nan 0.000 0.578 129 D N 1.627 122.173 120.400 0.244 0.000 2.533 129 D HA -0.014 4.716 4.640 0.150 0.000 0.236 129 D C 0.572 176.961 176.300 0.148 0.000 1.137 129 D CA 0.657 54.760 54.000 0.173 0.000 0.867 129 D CB 0.666 41.515 40.800 0.082 0.000 1.170 129 D HN 0.082 nan 8.370 nan 0.000 0.474 130 I N 1.666 122.323 120.570 0.144 0.000 2.575 130 I HA -0.034 4.226 4.170 0.150 0.000 0.285 130 I C 0.826 176.977 176.117 0.057 0.000 1.085 130 I CA -0.472 60.894 61.300 0.109 0.000 1.403 130 I CB 0.696 38.764 38.000 0.113 0.000 1.409 130 I HN 0.223 nan 8.210 nan 0.000 0.557 131 D N 4.009 124.425 120.400 0.027 0.000 2.342 131 D HA 0.002 4.732 4.640 0.150 0.000 0.260 131 D C 1.041 177.364 176.300 0.039 0.000 1.278 131 D CA -0.028 53.971 54.000 -0.001 0.000 0.910 131 D CB 0.697 41.463 40.800 -0.057 0.000 1.079 131 D HN 0.632 nan 8.370 nan 0.000 0.496 132 T N 0.816 115.403 114.554 0.055 0.000 3.086 132 T HA -0.056 4.384 4.350 0.150 0.000 0.250 132 T C 1.564 176.304 174.700 0.066 0.000 1.074 132 T CA -0.125 62.007 62.100 0.053 0.000 0.988 132 T CB -0.431 68.463 68.868 0.043 0.000 0.988 132 T HN 0.434 nan 8.240 nan 0.000 0.530 133 Y N 2.450 122.731 120.300 -0.032 0.000 2.475 133 Y HA 0.376 5.017 4.550 0.151 0.000 0.289 133 Y C 0.902 176.789 175.900 -0.023 0.000 1.121 133 Y CA -0.340 57.742 58.100 -0.029 0.000 1.257 133 Y CB -0.008 38.425 38.460 -0.044 0.000 1.026 133 Y HN 0.160 nan 8.280 nan 0.000 0.555 134 S N 0.488 116.274 115.700 0.144 0.000 2.686 134 S HA 0.514 5.075 4.470 0.150 0.000 0.270 134 S C -0.127 174.481 174.600 0.012 0.000 1.194 134 S CA -0.803 57.454 58.200 0.095 0.000 0.990 134 S CB 1.218 64.476 63.200 0.096 0.000 1.029 134 S HN 0.245 nan 8.310 nan 0.000 0.560 135 R N -0.681 119.841 120.500 0.036 0.000 2.867 135 R HA 0.427 4.857 4.340 0.150 0.000 0.227 135 R C -0.760 175.600 176.300 0.100 0.000 1.372 135 R CA -0.840 55.294 56.100 0.057 0.000 1.083 135 R CB -0.009 30.328 30.300 0.063 0.000 1.596 135 R HN 0.635 nan 8.270 nan 0.000 0.522 136 Y N 0.567 120.879 120.300 0.019 0.000 2.712 136 Y HA 0.114 4.755 4.550 0.151 0.000 0.333 136 Y C -0.660 175.269 175.900 0.047 0.000 1.225 136 Y CA 0.020 58.140 58.100 0.033 0.000 1.499 136 Y CB 0.550 39.026 38.460 0.026 0.000 1.288 136 Y HN 0.119 nan 8.280 nan 0.000 0.575 137 V N 8.099 127.614 119.914 -0.666 0.000 2.347 137 V HA 0.282 4.492 4.120 0.150 0.000 0.280 137 V C 0.911 176.484 176.094 -0.869 0.000 1.021 137 V CA 0.219 62.209 62.300 -0.517 0.000 0.847 137 V CB 0.840 32.531 31.823 -0.220 0.000 0.990 137 V HN 1.109 nan 8.190 nan 0.000 0.444 138 G N 3.635 112.139 108.800 -0.495 0.000 2.395 138 G HA2 -0.097 3.954 3.960 0.150 0.000 0.214 138 G HA3 -0.097 3.954 3.960 0.150 0.000 0.214 138 G C 0.642 175.491 174.900 -0.085 0.000 1.177 138 G CA 0.105 45.093 45.100 -0.186 0.000 0.794 138 G HN 0.687 nan 8.290 nan 0.000 0.532 139 E N 1.964 122.129 120.200 -0.059 0.000 2.265 139 E HA 0.160 4.600 4.350 0.150 0.000 0.272 139 E C -0.714 175.854 176.600 -0.053 0.000 1.067 139 E CA -0.449 55.937 56.400 -0.024 0.000 0.900 139 E CB 0.134 29.837 29.700 0.005 0.000 1.017 139 E HN 0.109 nan 8.360 nan 0.000 0.431 140 D N 3.426 123.799 120.400 -0.045 0.000 2.472 140 D HA -0.098 4.632 4.640 0.150 0.000 0.237 140 D C -0.484 175.725 176.300 -0.151 0.000 1.141 140 D CA 0.254 54.211 54.000 -0.071 0.000 0.875 140 D CB 0.136 40.912 40.800 -0.040 0.000 1.192 140 D HN 0.467 nan 8.370 nan 0.000 0.450 141 Y N 1.821 121.843 120.300 -0.463 0.000 2.610 141 Y HA 0.014 4.654 4.550 0.150 0.000 0.332 141 Y C 0.095 175.667 175.900 -0.546 0.000 1.201 141 Y CA 0.504 58.231 58.100 -0.620 0.000 1.465 141 Y CB 0.478 38.121 38.460 -1.361 0.000 1.283 141 Y HN 0.139 nan 8.280 nan 0.000 0.563 142 Q N 6.253 125.721 119.800 -0.553 0.000 2.347 142 Q HA 0.088 4.518 4.340 0.150 0.000 0.265 142 Q C -0.104 175.690 176.000 -0.343 0.000 1.024 142 Q CA -0.515 55.084 55.803 -0.340 0.000 0.731 142 Q CB 1.042 29.671 28.738 -0.181 0.000 1.245 142 Q HN 0.918 nan 8.270 nan 0.000 0.472 143 Y N 0.568 120.702 120.300 -0.277 0.000 2.241 143 Y HA -0.228 4.411 4.550 0.149 0.000 0.286 143 Y C 1.013 176.583 175.900 -0.551 0.000 1.166 143 Y CA 1.484 59.240 58.100 -0.574 0.000 1.203 143 Y CB 0.047 38.078 38.460 -0.715 0.000 0.977 143 Y HN 0.565 nan 8.280 nan 0.000 0.529 144 Y N -1.040 119.264 120.300 0.007 0.000 2.607 144 Y HA 0.285 4.925 4.550 0.149 0.000 0.266 144 Y C 1.101 177.017 175.900 0.026 0.000 1.178 144 Y CA -1.184 56.920 58.100 0.008 0.000 1.226 144 Y CB -0.481 37.991 38.460 0.021 0.000 1.144 144 Y HN -0.198 nan 8.280 nan 0.000 0.528 145 S N 0.429 116.206 115.700 0.130 0.000 2.558 145 S HA -0.065 4.495 4.470 0.150 0.000 0.291 145 S C 1.589 176.290 174.600 0.169 0.000 1.306 145 S CA -0.320 57.940 58.200 0.099 0.000 1.056 145 S CB 0.297 63.512 63.200 0.024 0.000 0.836 145 S HN 0.399 nan 8.310 nan 0.000 0.504 146 I N 4.249 124.890 120.570 0.119 0.000 2.657 146 I HA -0.089 4.171 4.170 0.150 0.000 0.261 146 I C 1.545 177.852 176.117 0.316 0.000 1.212 146 I CA 1.477 62.877 61.300 0.168 0.000 1.453 146 I CB -0.147 37.904 38.000 0.085 0.000 1.092 146 I HN 0.654 nan 8.210 nan 0.000 0.452 147 M N -0.966 118.767 119.600 0.223 0.000 2.494 147 M HA 0.140 4.710 4.480 0.150 0.000 0.232 147 M C 0.500 177.061 176.300 0.435 0.000 1.137 147 M CA 0.359 55.824 55.300 0.274 0.000 1.012 147 M CB -1.385 31.214 32.600 -0.002 0.000 1.567 147 M HN 0.084 nan 8.290 nan 0.000 0.486 148 H N 0.059 119.339 119.070 0.349 0.000 2.458 148 H HA 0.298 4.944 4.556 0.151 0.000 0.330 148 H C -0.946 174.681 175.328 0.498 0.000 1.111 148 H CA -0.319 55.985 56.048 0.427 0.000 1.245 148 H CB 1.142 31.054 29.762 0.250 0.000 1.456 148 H HN -0.050 nan 8.280 nan 0.000 0.488 149 Y N 1.040 121.493 120.300 0.256 0.000 2.340 149 Y HA 0.298 4.935 4.550 0.146 0.000 0.327 149 Y C 1.331 177.314 175.900 0.138 0.000 1.321 149 Y CA -0.484 57.629 58.100 0.021 0.000 1.433 149 Y CB 0.451 38.710 38.460 -0.335 0.000 1.373 149 Y HN 0.689 nan 8.280 nan 0.000 0.538 150 G N 0.067 108.936 108.800 0.115 0.000 2.522 150 G HA2 0.302 4.352 3.960 0.150 0.000 0.304 150 G HA3 0.302 4.352 3.960 0.150 0.000 0.304 150 G C 0.461 175.333 174.900 -0.048 0.000 1.210 150 G CA -0.659 44.450 45.100 0.014 0.000 0.960 150 G HN 0.680 nan 8.290 nan 0.000 0.497 151 K N -1.552 118.708 120.400 -0.234 0.000 2.442 151 K HA -0.038 4.372 4.320 0.150 0.000 0.198 151 K C 0.355 176.661 176.600 -0.491 0.000 1.042 151 K CA 1.307 57.357 56.287 -0.395 0.000 0.958 151 K CB -0.108 32.034 32.500 -0.597 0.000 0.766 151 K HN 0.452 nan 8.250 nan 0.000 0.474 152 Y N 1.842 122.037 120.300 -0.174 0.000 2.584 152 Y HA 0.176 4.814 4.550 0.148 0.000 0.254 152 Y C 0.136 176.022 175.900 -0.023 0.000 1.177 152 Y CA -0.995 56.949 58.100 -0.259 0.000 1.216 152 Y CB 0.342 38.269 38.460 -0.889 0.000 1.172 152 Y HN 0.060 nan 8.280 nan 0.000 0.529 153 S N 0.024 115.798 115.700 0.124 0.000 2.525 153 S HA 0.048 4.608 4.470 0.150 0.000 0.285 153 S C 0.170 174.862 174.600 0.155 0.000 1.283 153 S CA -0.339 57.847 58.200 -0.023 0.000 1.072 153 S CB -0.485 62.621 63.200 -0.156 0.000 0.867 153 S HN 0.372 nan 8.310 nan 0.000 0.492 154 F N -0.292 119.810 119.950 0.253 0.000 3.034 154 F HA -0.221 4.387 4.527 0.135 0.000 0.286 154 F C 1.098 177.050 175.800 0.254 0.000 0.804 154 F CA 0.737 58.868 58.000 0.218 0.000 1.161 154 F CB -2.597 36.489 39.000 0.144 0.000 1.317 154 F HN 0.764 nan 8.300 nan 0.000 0.453 155 S N 0.697 116.629 115.700 0.386 0.000 2.572 155 S HA 0.288 4.848 4.470 0.150 0.000 0.279 155 S C 1.316 176.071 174.600 0.258 0.000 1.341 155 S CA -0.398 57.983 58.200 0.302 0.000 1.043 155 S CB 0.652 64.008 63.200 0.260 0.000 0.887 155 S HN 0.300 nan 8.310 nan 0.000 0.516 156 I N 2.330 123.018 120.570 0.198 0.000 2.830 156 I HA 0.072 4.332 4.170 0.150 0.000 0.263 156 I C 0.797 176.993 176.117 0.132 0.000 1.230 156 I CA 1.366 62.758 61.300 0.154 0.000 1.480 156 I CB -0.471 37.604 38.000 0.126 0.000 1.095 156 I HN 0.768 nan 8.210 nan 0.000 0.455 157 Q N -0.020 119.860 119.800 0.133 0.000 3.605 157 Q HA 0.044 4.474 4.340 0.150 0.000 0.222 157 Q C -1.299 174.750 176.000 0.082 0.000 0.915 157 Q CA -0.566 55.297 55.803 0.101 0.000 0.731 157 Q CB 0.394 29.166 28.738 0.057 0.000 1.423 157 Q HN 0.259 nan 8.270 nan 0.000 0.446 158 W N 2.683 123.947 121.300 -0.061 0.000 2.257 158 W HA 0.260 5.017 4.660 0.162 0.000 0.337 158 W C 1.355 177.628 176.519 -0.410 0.000 1.321 158 W CA 2.502 59.754 57.345 -0.155 0.000 1.267 158 W CB 0.535 29.941 29.460 -0.090 0.000 1.187 158 W HN 0.840 nan 8.180 nan 0.000 0.565 159 G N 2.050 109.833 108.800 -1.695 0.000 2.199 159 G HA2 -0.326 3.724 3.960 0.150 0.000 0.254 159 G HA3 -0.326 3.724 3.960 0.150 0.000 0.254 159 G C 0.218 174.483 174.900 -1.058 0.000 0.982 159 G CA 0.321 44.302 45.100 -1.865 0.000 0.632 159 G HN 0.735 nan 8.290 nan 0.000 0.529 160 V N -0.062 119.509 119.914 -0.571 0.000 3.054 160 V HA 0.423 4.633 4.120 0.150 0.000 0.227 160 V C 1.177 177.289 176.094 0.031 0.000 1.252 160 V CA 0.742 62.947 62.300 -0.159 0.000 1.279 160 V CB 0.189 31.963 31.823 -0.082 0.000 1.118 160 V HN 0.215 nan 8.190 nan 0.000 0.504 161 L N 2.072 123.326 121.223 0.051 0.000 2.255 161 L HA 0.403 4.833 4.340 0.150 0.000 0.289 161 L C -0.157 176.820 176.870 0.178 0.000 1.046 161 L CA -0.004 54.897 54.840 0.102 0.000 0.816 161 L CB 0.957 43.061 42.059 0.075 0.000 1.197 161 L HN 0.336 nan 8.230 nan 0.000 0.427 162 E N 1.171 121.434 120.200 0.104 0.000 2.313 162 E HA 0.092 4.532 4.350 0.150 0.000 0.276 162 E C 0.600 177.179 176.600 -0.034 0.000 1.031 162 E CA -0.085 56.301 56.400 -0.023 0.000 0.857 162 E CB 1.418 31.028 29.700 -0.151 0.000 1.040 162 E HN 0.645 nan 8.360 nan 0.000 0.408 163 T N -0.146 114.383 114.554 -0.041 0.000 3.039 163 T HA 0.180 4.620 4.350 0.150 0.000 0.250 163 T C 0.804 175.364 174.700 -0.233 0.000 1.052 163 T CA 0.140 62.186 62.100 -0.088 0.000 1.125 163 T CB 0.173 69.089 68.868 0.080 0.000 0.908 163 T HN 0.283 nan 8.240 nan 0.000 0.473 164 I N 2.175 122.652 120.570 -0.155 0.000 2.410 164 I HA 0.523 4.783 4.170 0.150 0.000 0.286 164 I C -1.312 174.747 176.117 -0.097 0.000 1.009 164 I CA -1.264 59.963 61.300 -0.121 0.000 1.111 164 I CB 2.413 40.429 38.000 0.028 0.000 1.262 164 I HN -0.108 nan 8.210 nan 0.000 0.443 165 V N 7.719 127.581 119.914 -0.086 0.000 2.407 165 V HA 0.365 4.575 4.120 0.150 0.000 0.291 165 V C -2.319 173.739 176.094 -0.059 0.000 1.018 165 V CA -1.889 60.355 62.300 -0.092 0.000 0.842 165 V CB 1.730 33.498 31.823 -0.091 0.000 0.996 165 V HN 0.527 nan 8.190 nan 0.000 0.426 166 P HA 0.242 nan 4.420 nan 0.000 0.271 166 P C 0.832 178.087 177.300 -0.076 0.000 1.216 166 P CA -0.064 62.954 63.100 -0.137 0.000 0.776 166 P CB 0.873 32.247 31.700 -0.542 0.000 0.881 167 L N 0.755 121.993 121.223 0.026 0.000 2.217 167 L HA -0.060 4.370 4.340 0.150 0.000 0.211 167 L C 1.517 178.386 176.870 -0.002 0.000 1.107 167 L CA 1.019 55.861 54.840 0.004 0.000 0.783 167 L CB -0.332 41.727 42.059 0.000 0.000 0.919 167 L HN 0.475 nan 8.230 nan 0.000 0.442 168 Q N 1.104 120.915 119.800 0.018 0.000 2.267 168 Q HA 0.111 4.541 4.340 0.150 0.000 0.255 168 Q C -0.465 175.486 176.000 -0.082 0.000 0.923 168 Q CA -0.622 55.185 55.803 0.007 0.000 0.925 168 Q CB 0.874 29.693 28.738 0.136 0.000 1.195 168 Q HN 0.202 nan 8.270 nan 0.000 0.417 169 N N 2.115 120.788 118.700 -0.046 0.000 2.479 169 N HA 0.107 4.937 4.740 0.150 0.000 0.257 169 N C 0.776 176.250 175.510 -0.061 0.000 1.232 169 N CA 1.303 54.321 53.050 -0.054 0.000 0.920 169 N CB 0.973 39.443 38.487 -0.028 0.000 1.105 169 N HN 0.981 nan 8.380 nan 0.000 0.444 170 G N 0.559 109.320 108.800 -0.064 0.000 2.284 170 G HA2 -0.258 3.792 3.960 0.150 0.000 0.247 170 G HA3 -0.258 3.792 3.960 0.150 0.000 0.247 170 G C 0.244 175.112 174.900 -0.053 0.000 1.012 170 G CA -0.276 44.797 45.100 -0.045 0.000 0.618 170 G HN 0.522 nan 8.290 nan 0.000 0.521 171 I N 1.894 122.384 120.570 -0.132 0.000 2.683 171 I HA 0.260 4.520 4.170 0.150 0.000 0.286 171 I C -0.066 175.983 176.117 -0.114 0.000 1.175 171 I CA 0.176 61.367 61.300 -0.182 0.000 1.429 171 I CB 0.997 38.630 38.000 -0.611 0.000 1.371 171 I HN 0.172 nan 8.210 nan 0.000 0.569 172 D N 7.537 127.972 120.400 0.057 0.000 2.438 172 D HA 0.308 5.039 4.640 0.150 0.000 0.257 172 D C -0.430 175.920 176.300 0.083 0.000 1.148 172 D CA -0.436 53.570 54.000 0.011 0.000 0.902 172 D CB 0.332 41.128 40.800 -0.007 0.000 1.062 172 D HN 0.289 nan 8.370 nan 0.000 0.518 173 L N 2.979 124.189 121.223 -0.021 0.000 2.418 173 L HA 0.278 4.708 4.340 0.150 0.000 0.274 173 L C 0.991 177.843 176.870 -0.029 0.000 1.135 173 L CA 0.027 54.877 54.840 0.018 0.000 0.870 173 L CB 0.632 42.670 42.059 -0.035 0.000 1.154 173 L HN 0.391 nan 8.230 nan 0.000 0.462 174 T N -1.543 113.020 114.554 0.015 0.000 2.924 174 T HA 0.416 4.856 4.350 0.150 0.000 0.291 174 T C -0.389 174.256 174.700 -0.092 0.000 1.045 174 T CA -1.127 60.923 62.100 -0.083 0.000 1.015 174 T CB 2.173 70.961 68.868 -0.134 0.000 1.103 174 T HN 0.277 nan 8.240 nan 0.000 0.496 175 D N 1.697 121.928 120.400 -0.282 0.000 2.358 175 D HA 0.250 4.981 4.640 0.150 0.000 0.244 175 D C -1.389 174.681 176.300 -0.384 0.000 1.163 175 D CA -1.771 52.001 54.000 -0.381 0.000 0.945 175 D CB 1.135 41.565 40.800 -0.617 0.000 1.152 175 D HN 0.280 nan 8.370 nan 0.000 0.451 176 P HA -0.133 nan 4.420 nan 0.000 0.218 176 P C 1.196 178.456 177.300 -0.067 0.000 1.149 176 P CA 1.205 64.255 63.100 -0.082 0.000 0.817 176 P CB -0.139 31.515 31.700 -0.076 0.000 0.785 177 Y N -1.467 118.807 120.300 -0.043 0.000 2.483 177 Y HA -0.023 4.618 4.550 0.151 0.000 0.291 177 Y C 1.232 177.082 175.900 -0.082 0.000 1.143 177 Y CA 0.738 58.810 58.100 -0.047 0.000 1.289 177 Y CB -1.758 36.635 38.460 -0.111 0.000 0.983 177 Y HN -0.099 nan 8.280 nan 0.000 0.556 178 D N 0.150 120.378 120.400 -0.286 0.000 2.340 178 D HA 0.027 4.757 4.640 0.150 0.000 0.220 178 D C -0.008 176.225 176.300 -0.112 0.000 1.039 178 D CA 0.392 54.289 54.000 -0.171 0.000 0.866 178 D CB 0.108 40.743 40.800 -0.275 0.000 0.913 178 D HN 0.225 nan 8.370 nan 0.000 0.523 179 K N 0.396 120.750 120.400 -0.076 0.000 2.183 179 K HA 0.435 4.845 4.320 0.150 0.000 0.274 179 K C 0.703 177.281 176.600 -0.037 0.000 1.009 179 K CA -0.371 55.888 56.287 -0.046 0.000 0.888 179 K CB 1.871 34.372 32.500 0.002 0.000 1.078 179 K HN -0.197 nan 8.250 nan 0.000 0.459 180 A N 3.361 126.128 122.820 -0.088 0.000 1.968 180 A HA -0.057 4.353 4.320 0.150 0.000 0.217 180 A C 0.346 177.648 177.584 -0.470 0.000 1.169 180 A CA 1.235 53.112 52.037 -0.267 0.000 0.638 180 A CB -0.119 18.720 19.000 -0.269 0.000 0.812 180 A HN 0.701 nan 8.150 nan 0.000 0.446 181 H N -1.992 117.142 119.070 0.105 0.000 3.037 181 H HA 0.364 5.010 4.556 0.151 0.000 0.355 181 H C -0.387 174.984 175.328 0.072 0.000 1.263 181 H CA -0.596 55.525 56.048 0.121 0.000 1.129 181 H CB 0.882 30.686 29.762 0.069 0.000 1.861 181 H HN 0.427 nan 8.280 nan 0.000 0.546 182 M N 1.096 120.813 119.600 0.196 0.000 2.240 182 M HA 0.351 4.921 4.480 0.150 0.000 0.333 182 M C -0.545 175.803 176.300 0.081 0.000 1.110 182 M CA -0.218 55.136 55.300 0.091 0.000 1.173 182 M CB 0.566 33.182 32.600 0.026 0.000 1.458 182 M HN 0.279 nan 8.290 nan 0.000 0.458 183 L N 1.842 123.094 121.223 0.048 0.000 2.464 183 L HA 0.031 4.461 4.340 0.150 0.000 0.264 183 L C 1.501 178.376 176.870 0.008 0.000 1.199 183 L CA -0.287 54.575 54.840 0.037 0.000 0.818 183 L CB 0.411 42.491 42.059 0.035 0.000 1.102 183 L HN 0.861 nan 8.230 nan 0.000 0.473 184 Q N 1.048 120.853 119.800 0.008 0.000 2.112 184 Q HA -0.201 4.229 4.340 0.150 0.000 0.206 184 Q C 1.894 177.889 176.000 -0.009 0.000 0.987 184 Q CA 2.649 58.451 55.803 -0.001 0.000 0.858 184 Q CB -0.285 28.455 28.738 0.003 0.000 0.905 184 Q HN 0.885 nan 8.270 nan 0.000 0.420 185 T N -2.334 112.214 114.554 -0.010 0.000 2.951 185 T HA -0.086 4.354 4.350 0.150 0.000 0.268 185 T C 1.202 175.871 174.700 -0.051 0.000 1.073 185 T CA 1.100 63.187 62.100 -0.021 0.000 1.134 185 T CB -0.231 68.623 68.868 -0.024 0.000 0.884 185 T HN 0.196 nan 8.240 nan 0.000 0.479 186 D N 2.070 122.426 120.400 -0.074 0.000 2.097 186 D HA 0.051 4.781 4.640 0.150 0.000 0.197 186 D C 2.529 178.734 176.300 -0.157 0.000 0.984 186 D CA 1.446 55.351 54.000 -0.158 0.000 0.826 186 D CB -0.611 40.101 40.800 -0.147 0.000 0.973 186 D HN 0.544 nan 8.370 nan 0.000 0.460 187 A N 1.500 124.272 122.820 -0.081 0.000 1.908 187 A HA -0.219 4.192 4.320 0.150 0.000 0.218 187 A C 1.976 179.551 177.584 -0.014 0.000 1.181 187 A CA 1.516 53.524 52.037 -0.048 0.000 0.627 187 A CB -0.511 18.476 19.000 -0.022 0.000 0.818 187 A HN 0.124 nan 8.150 nan 0.000 0.445 188 N N -0.041 118.656 118.700 -0.004 0.000 2.120 188 N HA -0.162 4.668 4.740 0.150 0.000 0.188 188 N C 1.862 177.409 175.510 0.063 0.000 1.024 188 N CA 1.599 54.666 53.050 0.028 0.000 0.852 188 N CB -0.525 37.976 38.487 0.024 0.000 1.003 188 N HN 0.681 nan 8.380 nan 0.000 0.424 189 Q N 0.254 120.084 119.800 0.050 0.000 2.124 189 Q HA -0.004 4.427 4.340 0.150 0.000 0.202 189 Q C 2.094 178.284 176.000 0.317 0.000 0.977 189 Q CA 0.856 56.755 55.803 0.160 0.000 0.850 189 Q CB -0.081 28.740 28.738 0.139 0.000 0.901 189 Q HN 0.410 nan 8.270 nan 0.000 0.429 190 I N 1.003 121.687 120.570 0.190 0.000 2.179 190 I HA -0.282 3.978 4.170 0.150 0.000 0.242 190 I C 1.854 178.153 176.117 0.303 0.000 1.088 190 I CA 0.807 62.299 61.300 0.321 0.000 1.357 190 I CB -0.311 37.743 38.000 0.090 0.000 1.051 190 I HN 0.214 nan 8.210 nan 0.000 0.409 191 N N 1.052 119.854 118.700 0.170 0.000 2.166 191 N HA -0.150 4.680 4.740 0.150 0.000 0.186 191 N C 1.564 177.177 175.510 0.173 0.000 1.019 191 N CA 1.184 54.325 53.050 0.152 0.000 0.856 191 N CB -0.553 37.986 38.487 0.086 0.000 0.993 191 N HN 0.368 nan 8.380 nan 0.000 0.426 192 N N 1.094 119.891 118.700 0.162 0.000 2.142 192 N HA -0.103 4.727 4.740 0.150 0.000 0.186 192 N C 1.806 177.397 175.510 0.136 0.000 1.023 192 N CA 0.371 53.500 53.050 0.132 0.000 0.852 192 N CB -0.583 37.974 38.487 0.117 0.000 0.998 192 N HN 0.172 nan 8.380 nan 0.000 0.424 193 L N -0.078 121.262 121.223 0.195 0.000 2.046 193 L HA -0.104 4.326 4.340 0.150 0.000 0.208 193 L C 0.988 177.853 176.870 -0.008 0.000 1.077 193 L CA 1.648 56.551 54.840 0.106 0.000 0.747 193 L CB -0.613 41.553 42.059 0.179 0.000 0.896 193 L HN 0.149 nan 8.230 nan 0.000 0.432 194 Y N -0.718 119.634 120.300 0.086 0.000 2.532 194 Y HA 0.089 4.728 4.550 0.149 0.000 0.283 194 Y C 2.141 178.072 175.900 0.051 0.000 1.181 194 Y CA 0.420 58.561 58.100 0.069 0.000 1.256 194 Y CB -0.642 37.865 38.460 0.079 0.000 1.112 194 Y HN 0.100 nan 8.280 nan 0.000 0.521 195 T N -0.072 114.557 114.554 0.125 0.000 2.635 195 T HA -0.223 4.217 4.350 0.150 0.000 0.267 195 T C 1.799 176.538 174.700 0.064 0.000 1.040 195 T CA 1.937 64.090 62.100 0.088 0.000 1.156 195 T CB -0.100 68.805 68.868 0.062 0.000 0.863 195 T HN 0.438 nan 8.240 nan 0.000 0.430 196 N N 0.695 119.413 118.700 0.030 0.000 2.171 196 N HA -0.050 4.780 4.740 0.150 0.000 0.184 196 N C 1.958 177.488 175.510 0.033 0.000 1.021 196 N CA 0.781 53.841 53.050 0.018 0.000 0.854 196 N CB -0.242 38.239 38.487 -0.010 0.000 0.994 196 N HN 0.387 nan 8.380 nan 0.000 0.426 197 E N 0.868 121.093 120.200 0.042 0.000 2.077 197 E HA -0.073 4.367 4.350 0.150 0.000 0.193 197 E C 2.142 178.818 176.600 0.127 0.000 0.989 197 E CA 0.545 56.999 56.400 0.089 0.000 0.800 197 E CB -0.451 29.334 29.700 0.141 0.000 0.746 197 E HN 0.318 nan 8.360 nan 0.000 0.452 198 c N 0.383 119.076 118.600 0.154 0.000 2.450 198 c HA -0.001 4.659 4.570 0.150 0.000 0.279 198 c C 3.038 177.171 174.090 0.072 0.000 1.335 198 c CA 0.836 57.234 56.329 0.115 0.000 1.749 198 c CB -0.809 41.770 42.510 0.115 0.000 1.963 198 c HN 0.415 nan 8.230 nan 0.000 0.501 199 S N 0.401 116.140 115.700 0.064 0.000 2.382 199 S HA -0.079 4.481 4.470 0.150 0.000 0.228 199 S C 1.720 176.342 174.600 0.037 0.000 1.027 199 S CA 1.240 59.466 58.200 0.044 0.000 0.991 199 S CB -0.234 62.989 63.200 0.038 0.000 0.823 199 S HN 0.621 nan 8.310 nan 0.000 0.469 200 L N 0.737 121.984 121.223 0.040 0.000 2.093 200 L HA 0.020 4.450 4.340 0.150 0.000 0.208 200 L C 2.040 178.931 176.870 0.034 0.000 1.085 200 L CA 0.858 55.718 54.840 0.033 0.000 0.755 200 L CB -0.331 41.748 42.059 0.032 0.000 0.904 200 L HN 0.260 nan 8.230 nan 0.000 0.435 201 R N 0.000 120.526 120.500 0.044 0.000 2.786 201 R HA 0.000 4.430 4.340 0.150 0.000 0.208 201 R CA 0.000 56.123 56.100 0.038 0.000 0.921 201 R CB 0.000 30.325 30.300 0.042 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535