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 2wqe_1_A DATA FIRST_RESID 127 DATA SEQUENCE QWALEDFEIG RPLGKGKFGN VYLAREKQRK FILALKVLFK AQLEKAGVEH DATA SEQUENCE QLRREVEIQS HLRHPNILRL YGYFHDATRV YLILEYAPLG TVYRELQKLS DATA SEQUENCE KFDEQRTATY ITELANALSY CHSKRVIHRD IKPENLLLGS AGELKIADXX DATA SEQUENCE XXXXXXXXXX XXXXGTLDYL PPEMIXXXXX DEKVDLWSLG VLCYEFLVGK DATA SEQUENCE PPFEANTYQE TYKRISRVEF TFPDFVTEGA RDLISRLLKH NPSQRPMLRE DATA SEQUENCE VLEHPWITAN SS 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 127 Q HA 0.000 nan 4.340 nan 0.000 0.214 127 Q C 0.000 175.787 176.000 -0.355 0.000 1.003 127 Q CA 0.000 55.590 55.803 -0.356 0.000 1.022 127 Q CB 0.000 28.555 28.738 -0.305 0.000 1.108 128 W N 0.335 121.499 121.300 -0.228 0.000 2.181 128 W HA 0.573 5.221 4.660 -0.018 0.000 0.335 128 W C 0.802 176.853 176.519 -0.780 0.000 1.310 128 W CA 0.624 57.705 57.345 -0.441 0.000 1.226 128 W CB 1.106 30.350 29.460 -0.360 0.000 1.155 128 W HN 0.797 nan 8.180 nan 0.000 0.565 129 A N 2.343 124.890 122.820 -0.456 0.000 2.587 129 A HA 0.406 4.716 4.320 -0.017 0.000 0.293 129 A C -0.157 177.217 177.584 -0.349 0.000 1.087 129 A CA -0.774 50.947 52.037 -0.528 0.000 0.692 129 A CB 1.318 20.198 19.000 -0.200 0.000 1.291 129 A HN 0.621 nan 8.150 nan 0.000 0.407 130 L N 0.718 121.840 121.223 -0.169 0.000 2.042 130 L HA -0.100 4.229 4.340 -0.017 0.000 0.210 130 L C 2.244 179.164 176.870 0.084 0.000 1.076 130 L CA 2.834 57.681 54.840 0.012 0.000 0.749 130 L CB -0.581 41.424 42.059 -0.090 0.000 0.893 130 L HN 0.804 nan 8.230 nan 0.000 0.432 131 E N -1.209 118.986 120.200 -0.008 0.000 2.510 131 E HA -0.202 4.138 4.350 -0.017 0.000 0.202 131 E C 0.953 177.505 176.600 -0.079 0.000 1.072 131 E CA 0.842 57.226 56.400 -0.026 0.000 0.883 131 E CB -0.623 29.054 29.700 -0.038 0.000 0.818 131 E HN 0.554 nan 8.360 nan 0.000 0.548 132 D N -0.077 120.232 120.400 -0.152 0.000 2.363 132 D HA 0.061 4.691 4.640 -0.017 0.000 0.220 132 D C -0.271 175.625 176.300 -0.674 0.000 0.994 132 D CA 0.417 54.175 54.000 -0.403 0.000 0.890 132 D CB -0.047 40.475 40.800 -0.462 0.000 0.906 132 D HN 0.136 nan 8.370 nan 0.000 0.530 133 F N 0.559 120.465 119.950 -0.072 0.000 2.532 133 F HA 0.338 4.855 4.527 -0.017 0.000 0.321 133 F C 0.536 176.300 175.800 -0.059 0.000 1.089 133 F CA -1.097 56.859 58.000 -0.073 0.000 0.926 133 F CB 1.582 40.530 39.000 -0.086 0.000 1.168 133 F HN -0.413 nan 8.300 nan 0.000 0.459 134 E N 3.337 123.608 120.200 0.118 0.000 2.115 134 E HA 0.355 4.694 4.350 -0.017 0.000 0.282 134 E C -0.723 175.913 176.600 0.061 0.000 0.987 134 E CA -0.582 55.853 56.400 0.058 0.000 0.797 134 E CB 1.141 30.855 29.700 0.024 0.000 1.086 134 E HN 0.265 nan 8.360 nan 0.000 0.397 135 I N 2.756 123.338 120.570 0.021 0.000 2.428 135 I HA 0.274 4.434 4.170 -0.017 0.000 0.289 135 I C 0.989 177.112 176.117 0.010 0.000 1.019 135 I CA 0.103 61.393 61.300 -0.016 0.000 1.351 135 I CB 0.778 38.698 38.000 -0.133 0.000 1.412 135 I HN 0.596 nan 8.210 nan 0.000 0.513 136 G N 6.121 114.947 108.800 0.044 0.000 3.135 136 G HA2 0.481 4.431 3.960 -0.017 0.000 0.159 136 G HA3 0.481 4.431 3.960 -0.017 0.000 0.159 136 G C -0.187 174.789 174.900 0.127 0.000 1.244 136 G CA -0.800 44.335 45.100 0.058 0.000 0.965 136 G HN 0.669 nan 8.290 nan 0.000 0.599 137 R N 0.180 120.738 120.500 0.095 0.000 2.543 137 R HA 0.359 4.688 4.340 -0.017 0.000 0.277 137 R C -2.616 173.757 176.300 0.123 0.000 1.074 137 R CA -0.809 55.358 56.100 0.112 0.000 1.076 137 R CB 0.418 30.757 30.300 0.066 0.000 0.993 137 R HN 0.072 nan 8.270 nan 0.000 0.459 138 P HA -0.019 nan 4.420 nan 0.000 0.267 138 P C -0.083 177.176 177.300 -0.067 0.000 1.209 138 P CA 0.147 63.181 63.100 -0.110 0.000 0.763 138 P CB 0.562 32.179 31.700 -0.138 0.000 0.816 139 L N 1.905 123.080 121.223 -0.080 0.000 2.375 139 L HA 0.300 4.629 4.340 -0.017 0.000 0.215 139 L C 1.222 178.079 176.870 -0.021 0.000 1.108 139 L CA 0.714 55.555 54.840 0.002 0.000 0.830 139 L CB -0.301 41.798 42.059 0.068 0.000 0.959 139 L HN 0.577 nan 8.230 nan 0.000 0.457 140 G N -1.111 107.638 108.800 -0.085 0.000 2.355 140 G HA2 0.433 4.382 3.960 -0.017 0.000 0.296 140 G HA3 0.433 4.382 3.960 -0.017 0.000 0.296 140 G C -1.650 173.186 174.900 -0.107 0.000 1.507 140 G CA -0.278 44.781 45.100 -0.068 0.000 0.823 140 G HN -0.118 nan 8.290 nan 0.000 0.569 141 K N -0.488 119.865 120.400 -0.078 0.000 2.185 141 K HA 0.920 5.229 4.320 -0.017 0.000 0.269 141 K C 0.622 177.181 176.600 -0.068 0.000 0.987 141 K CA 0.083 56.324 56.287 -0.077 0.000 0.865 141 K CB 1.651 34.114 32.500 -0.062 0.000 1.090 141 K HN 1.933 nan 8.250 nan 0.000 0.450 142 G N -0.416 108.345 108.800 -0.065 0.000 2.887 142 G HA2 0.507 4.457 3.960 -0.017 0.000 0.277 142 G HA3 0.507 4.457 3.960 -0.017 0.000 0.277 142 G C 1.261 176.068 174.900 -0.156 0.000 1.346 142 G CA 0.386 45.435 45.100 -0.085 0.000 1.058 142 G HN 0.911 nan 8.290 nan 0.000 0.535 143 K N -1.041 119.184 120.400 -0.292 0.000 2.103 143 K HA 0.054 4.364 4.320 -0.017 0.000 0.207 143 K C 1.483 177.680 176.600 -0.672 0.000 1.048 143 K CA 2.011 57.927 56.287 -0.619 0.000 0.930 143 K CB -0.677 31.191 32.500 -1.054 0.000 0.716 143 K HN 0.499 nan 8.250 nan 0.000 0.444 144 F N -1.307 118.649 119.950 0.009 0.000 2.724 144 F HA 0.476 4.991 4.527 -0.019 0.000 0.310 144 F C 1.069 176.952 175.800 0.139 0.000 1.107 144 F CA -0.071 57.959 58.000 0.050 0.000 1.218 144 F CB 1.534 40.551 39.000 0.027 0.000 1.042 144 F HN 0.484 nan 8.300 nan 0.000 0.540 145 G N 0.007 108.935 108.800 0.212 0.000 2.351 145 G HA2 0.080 4.030 3.960 -0.017 0.000 0.279 145 G HA3 0.080 4.030 3.960 -0.017 0.000 0.279 145 G C -1.855 173.105 174.900 0.099 0.000 1.297 145 G CA -1.085 44.169 45.100 0.256 0.000 0.886 145 G HN -0.061 nan 8.290 nan 0.000 0.493 146 N N -0.876 117.876 118.700 0.087 0.000 2.443 146 N HA 0.613 5.342 4.740 -0.017 0.000 0.293 146 N C -0.942 174.449 175.510 -0.198 0.000 1.159 146 N CA -0.434 52.533 53.050 -0.138 0.000 0.904 146 N CB 2.677 40.962 38.487 -0.335 0.000 1.214 146 N HN 0.340 nan 8.380 nan 0.000 0.513 147 V N 1.969 121.697 119.914 -0.309 0.000 2.459 147 V HA 0.416 4.525 4.120 -0.017 0.000 0.295 147 V C -1.120 174.771 176.094 -0.338 0.000 1.029 147 V CA -0.578 61.610 62.300 -0.187 0.000 0.874 147 V CB 0.528 32.309 31.823 -0.071 0.000 0.985 147 V HN 0.544 nan 8.190 nan 0.000 0.438 148 Y N 3.220 123.527 120.300 0.011 0.000 2.446 148 Y HA 0.588 5.128 4.550 -0.018 0.000 0.345 148 Y C -0.105 175.770 175.900 -0.041 0.000 0.984 148 Y CA -1.035 57.063 58.100 -0.003 0.000 1.058 148 Y CB 1.893 40.353 38.460 -0.000 0.000 1.220 148 Y HN 0.520 nan 8.280 nan 0.000 0.455 149 L N 3.034 124.307 121.223 0.083 0.000 2.453 149 L HA 0.628 4.957 4.340 -0.017 0.000 0.272 149 L C -0.328 176.531 176.870 -0.019 0.000 1.182 149 L CA 0.177 54.964 54.840 -0.087 0.000 0.858 149 L CB -0.164 41.794 42.059 -0.168 0.000 1.120 149 L HN 0.728 nan 8.230 nan 0.000 0.474 150 A N 5.830 128.617 122.820 -0.056 0.000 2.566 150 A HA 0.688 4.997 4.320 -0.017 0.000 0.297 150 A C -1.002 176.621 177.584 0.065 0.000 1.059 150 A CA -0.802 51.248 52.037 0.023 0.000 0.691 150 A CB 1.082 20.090 19.000 0.014 0.000 1.282 150 A HN 0.738 nan 8.150 nan 0.000 0.401 151 R N 1.524 122.085 120.500 0.101 0.000 2.514 151 R HA 0.453 4.783 4.340 -0.017 0.000 0.301 151 R C -0.667 175.705 176.300 0.121 0.000 0.962 151 R CA -0.379 55.781 56.100 0.101 0.000 0.882 151 R CB 1.247 31.572 30.300 0.041 0.000 1.143 151 R HN 0.831 nan 8.270 nan 0.000 0.452 152 E N 3.340 123.594 120.200 0.089 0.000 2.217 152 E HA 0.004 4.344 4.350 -0.017 0.000 0.279 152 E C 0.196 176.721 176.600 -0.125 0.000 1.068 152 E CA 0.016 56.359 56.400 -0.095 0.000 0.882 152 E CB 0.911 30.569 29.700 -0.070 0.000 1.039 152 E HN 0.546 nan 8.360 nan 0.000 0.418 153 K N 2.888 123.194 120.400 -0.158 0.000 2.113 153 K HA -0.276 4.033 4.320 -0.017 0.000 0.208 153 K C 1.852 178.374 176.600 -0.130 0.000 1.047 153 K CA 1.375 57.591 56.287 -0.120 0.000 0.928 153 K CB 0.028 32.457 32.500 -0.118 0.000 0.716 153 K HN 0.363 nan 8.250 nan 0.000 0.446 154 Q N 1.062 120.770 119.800 -0.152 0.000 1.946 154 Q HA -0.061 4.269 4.340 -0.017 0.000 0.199 154 Q C 1.589 177.465 176.000 -0.205 0.000 0.979 154 Q CA 1.663 57.375 55.803 -0.152 0.000 0.834 154 Q CB 0.183 28.846 28.738 -0.126 0.000 0.899 154 Q HN 0.190 nan 8.270 nan 0.000 0.431 155 R N -0.118 120.193 120.500 -0.315 0.000 2.334 155 R HA 0.225 4.554 4.340 -0.017 0.000 0.216 155 R C 0.030 176.002 176.300 -0.547 0.000 0.905 155 R CA 0.248 56.028 56.100 -0.534 0.000 1.064 155 R CB 0.351 30.094 30.300 -0.929 0.000 1.046 155 R HN 0.184 nan 8.270 nan 0.000 0.508 156 K N 0.647 120.856 120.400 -0.318 0.000 3.160 156 K HA -0.142 4.168 4.320 -0.017 0.000 0.280 156 K C -0.837 175.735 176.600 -0.047 0.000 1.154 156 K CA 0.437 56.633 56.287 -0.151 0.000 0.822 156 K CB -1.355 31.079 32.500 -0.109 0.000 1.239 156 K HN 0.021 nan 8.250 nan 0.000 0.489 157 F N 1.180 121.121 119.950 -0.016 0.000 2.518 157 F HA 0.124 4.641 4.527 -0.017 0.000 0.359 157 F C 1.429 177.230 175.800 0.002 0.000 1.118 157 F CA -0.803 57.184 58.000 -0.023 0.000 1.287 157 F CB 0.291 39.250 39.000 -0.067 0.000 1.132 157 F HN -0.098 nan 8.300 nan 0.000 0.587 158 I N 4.882 125.588 120.570 0.226 0.000 2.396 158 I HA 0.448 4.608 4.170 -0.017 0.000 0.292 158 I C -0.117 176.084 176.117 0.140 0.000 0.999 158 I CA -0.714 60.663 61.300 0.128 0.000 1.310 158 I CB 0.683 38.752 38.000 0.114 0.000 1.404 158 I HN 0.465 nan 8.210 nan 0.000 0.496 159 L N 3.011 124.286 121.223 0.086 0.000 2.838 159 L HA 0.928 5.257 4.340 -0.017 0.000 0.266 159 L C -0.741 176.169 176.870 0.067 0.000 1.040 159 L CA -0.975 53.959 54.840 0.157 0.000 0.906 159 L CB 1.582 43.747 42.059 0.177 0.000 1.501 159 L HN 0.490 nan 8.230 nan 0.000 0.407 160 A N 1.288 124.194 122.820 0.143 0.000 2.249 160 A HA 0.745 5.054 4.320 -0.017 0.000 0.314 160 A C -0.901 176.708 177.584 0.041 0.000 1.290 160 A CA -0.335 51.762 52.037 0.101 0.000 0.893 160 A CB 0.648 19.758 19.000 0.183 0.000 1.165 160 A HN 0.738 nan 8.150 nan 0.000 0.530 161 L N 2.692 123.926 121.223 0.018 0.000 2.268 161 L HA 0.349 4.678 4.340 -0.017 0.000 0.289 161 L C 0.349 177.267 176.870 0.080 0.000 1.064 161 L CA 0.163 54.990 54.840 -0.022 0.000 0.824 161 L CB 0.512 42.511 42.059 -0.099 0.000 1.202 161 L HN 0.651 nan 8.230 nan 0.000 0.433 162 K N 4.196 124.610 120.400 0.023 0.000 2.253 162 K HA 0.500 4.810 4.320 -0.017 0.000 0.277 162 K C -1.353 175.228 176.600 -0.031 0.000 1.053 162 K CA -0.572 55.724 56.287 0.015 0.000 0.892 162 K CB 0.837 33.330 32.500 -0.011 0.000 1.102 162 K HN 0.444 nan 8.250 nan 0.000 0.469 163 V N 6.729 126.640 119.914 -0.006 0.000 2.347 163 V HA 0.334 4.444 4.120 -0.017 0.000 0.280 163 V C -0.414 175.562 176.094 -0.196 0.000 1.021 163 V CA -0.855 61.336 62.300 -0.182 0.000 0.847 163 V CB 0.831 32.624 31.823 -0.049 0.000 0.990 163 V HN 0.650 nan 8.190 nan 0.000 0.444 164 L N 4.972 125.997 121.223 -0.329 0.000 2.329 164 L HA 0.592 4.922 4.340 -0.017 0.000 0.279 164 L C -0.611 176.080 176.870 -0.299 0.000 1.014 164 L CA -0.253 54.492 54.840 -0.158 0.000 0.814 164 L CB 1.484 43.462 42.059 -0.135 0.000 1.257 164 L HN 0.393 nan 8.230 nan 0.000 0.424 165 F N 1.973 121.896 119.950 -0.046 0.000 2.404 165 F HA 0.274 4.790 4.527 -0.019 0.000 0.358 165 F C 1.375 177.136 175.800 -0.065 0.000 1.120 165 F CA -0.328 57.643 58.000 -0.049 0.000 1.144 165 F CB 1.133 40.136 39.000 0.005 0.000 1.133 165 F HN 0.455 nan 8.300 nan 0.000 0.495 166 K N 2.350 122.759 120.400 0.015 0.000 2.152 166 K HA -0.199 4.111 4.320 -0.017 0.000 0.206 166 K C 2.169 178.777 176.600 0.014 0.000 1.048 166 K CA 1.380 57.648 56.287 -0.032 0.000 0.933 166 K CB -0.133 32.329 32.500 -0.064 0.000 0.721 166 K HN 0.759 nan 8.250 nan 0.000 0.447 167 A N 1.324 124.195 122.820 0.084 0.000 1.883 167 A HA -0.279 4.031 4.320 -0.017 0.000 0.217 167 A C 2.000 179.625 177.584 0.068 0.000 1.186 167 A CA 1.652 53.731 52.037 0.069 0.000 0.624 167 A CB -0.483 18.568 19.000 0.085 0.000 0.822 167 A HN 0.358 nan 8.150 nan 0.000 0.444 168 Q N -0.677 119.198 119.800 0.125 0.000 2.245 168 Q HA 0.083 4.413 4.340 -0.017 0.000 0.201 168 Q C 2.007 178.083 176.000 0.128 0.000 0.955 168 Q CA 0.881 56.795 55.803 0.186 0.000 0.870 168 Q CB -0.191 28.733 28.738 0.310 0.000 0.945 168 Q HN 0.677 nan 8.270 nan 0.000 0.461 169 L N 0.376 121.549 121.223 -0.083 0.000 2.044 169 L HA -0.139 4.191 4.340 -0.017 0.000 0.205 169 L C 2.094 178.859 176.870 -0.175 0.000 1.075 169 L CA 1.127 55.759 54.840 -0.346 0.000 0.747 169 L CB -0.299 41.534 42.059 -0.378 0.000 0.903 169 L HN 0.190 nan 8.230 nan 0.000 0.435 170 E N 0.250 120.395 120.200 -0.092 0.000 2.085 170 E HA -0.282 4.057 4.350 -0.017 0.000 0.194 170 E C 1.965 178.550 176.600 -0.025 0.000 0.994 170 E CA 1.370 57.737 56.400 -0.056 0.000 0.801 170 E CB 0.005 29.684 29.700 -0.035 0.000 0.743 170 E HN 0.181 nan 8.360 nan 0.000 0.453 171 K N 1.316 121.719 120.400 0.005 0.000 1.980 171 K HA -0.186 4.124 4.320 -0.017 0.000 0.223 171 K C 1.851 178.473 176.600 0.037 0.000 1.052 171 K CA 1.936 58.241 56.287 0.030 0.000 0.974 171 K CB -0.722 31.814 32.500 0.059 0.000 0.734 171 K HN 0.091 nan 8.250 nan 0.000 0.447 172 A N -0.409 122.458 122.820 0.080 0.000 2.234 172 A HA 0.081 4.391 4.320 -0.017 0.000 0.216 172 A C 1.405 179.005 177.584 0.028 0.000 1.167 172 A CA 1.473 53.571 52.037 0.102 0.000 0.698 172 A CB -1.233 17.934 19.000 0.278 0.000 0.779 172 A HN 0.831 nan 8.150 nan 0.000 0.475 173 G N -3.282 105.507 108.800 -0.018 0.000 2.221 173 G HA2 -0.058 3.892 3.960 -0.017 0.000 0.265 173 G HA3 -0.058 3.892 3.960 -0.017 0.000 0.265 173 G C 0.730 175.589 174.900 -0.069 0.000 1.041 173 G CA 0.660 45.736 45.100 -0.039 0.000 0.807 173 G HN 1.580 nan 8.290 nan 0.000 0.502 174 V N -1.230 118.606 119.914 -0.131 0.000 3.621 174 V HA 0.508 4.618 4.120 -0.017 0.000 0.285 174 V C 1.752 177.727 176.094 -0.199 0.000 1.346 174 V CA 1.805 64.001 62.300 -0.172 0.000 1.104 174 V CB 0.064 31.726 31.823 -0.268 0.000 0.913 174 V HN 0.476 nan 8.190 nan 0.000 0.432 175 E N -0.019 120.072 120.200 -0.183 0.000 2.265 175 E HA -0.165 4.175 4.350 -0.017 0.000 0.196 175 E C 2.003 178.532 176.600 -0.119 0.000 0.996 175 E CA 1.540 57.841 56.400 -0.165 0.000 0.832 175 E CB -0.154 29.464 29.700 -0.137 0.000 0.756 175 E HN 0.885 nan 8.360 nan 0.000 0.491 176 H N -0.982 118.030 119.070 -0.095 0.000 2.267 176 H HA -0.070 4.476 4.556 -0.017 0.000 0.302 176 H C 2.164 177.446 175.328 -0.076 0.000 1.056 176 H CA 2.314 58.319 56.048 -0.071 0.000 1.269 176 H CB -1.414 28.315 29.762 -0.054 0.000 1.385 176 H HN 0.390 nan 8.280 nan 0.000 0.501 177 Q N 0.426 120.179 119.800 -0.078 0.000 2.308 177 Q HA 0.028 4.358 4.340 -0.017 0.000 0.209 177 Q C 2.572 178.513 176.000 -0.098 0.000 0.985 177 Q CA 1.935 57.692 55.803 -0.077 0.000 0.881 177 Q CB -0.864 27.834 28.738 -0.067 0.000 0.917 177 Q HN 0.758 nan 8.270 nan 0.000 0.443 178 L N -0.186 120.963 121.223 -0.124 0.000 2.056 178 L HA -0.099 4.230 4.340 -0.017 0.000 0.207 178 L C 2.460 179.238 176.870 -0.154 0.000 1.078 178 L CA 1.764 56.514 54.840 -0.150 0.000 0.749 178 L CB -0.155 41.793 42.059 -0.184 0.000 0.901 178 L HN 0.277 nan 8.230 nan 0.000 0.433 179 R N 0.133 120.557 120.500 -0.126 0.000 2.081 179 R HA -0.102 4.228 4.340 -0.017 0.000 0.235 179 R C 2.510 178.750 176.300 -0.100 0.000 1.131 179 R CA 1.665 57.697 56.100 -0.114 0.000 0.960 179 R CB -1.195 29.070 30.300 -0.058 0.000 0.856 179 R HN 0.480 nan 8.270 nan 0.000 0.436 180 R N 1.066 121.520 120.500 -0.077 0.000 2.088 180 R HA -0.179 4.150 4.340 -0.017 0.000 0.232 180 R C 2.421 178.673 176.300 -0.081 0.000 1.136 180 R CA 2.490 58.554 56.100 -0.060 0.000 0.926 180 R CB -1.870 28.399 30.300 -0.052 0.000 0.837 180 R HN 0.552 nan 8.270 nan 0.000 0.429 181 E N 0.174 120.314 120.200 -0.099 0.000 2.130 181 E HA -0.087 4.252 4.350 -0.017 0.000 0.196 181 E C 2.347 178.866 176.600 -0.135 0.000 0.998 181 E CA 1.577 57.911 56.400 -0.111 0.000 0.806 181 E CB -1.022 28.611 29.700 -0.111 0.000 0.738 181 E HN 0.432 nan 8.360 nan 0.000 0.459 182 V N 0.909 120.713 119.914 -0.183 0.000 2.358 182 V HA -0.153 3.956 4.120 -0.017 0.000 0.246 182 V C 2.996 178.951 176.094 -0.231 0.000 1.047 182 V CA 2.635 64.773 62.300 -0.269 0.000 1.035 182 V CB -0.634 30.907 31.823 -0.469 0.000 0.658 182 V HN 0.821 nan 8.190 nan 0.000 0.452 183 E N 0.167 120.272 120.200 -0.159 0.000 2.031 183 E HA -0.271 4.069 4.350 -0.017 0.000 0.193 183 E C 2.166 178.679 176.600 -0.145 0.000 0.994 183 E CA 1.886 58.227 56.400 -0.098 0.000 0.800 183 E CB -0.652 29.064 29.700 0.027 0.000 0.752 183 E HN 0.694 nan 8.360 nan 0.000 0.447 184 I N -0.586 119.951 120.570 -0.055 0.000 2.179 184 I HA -0.294 3.866 4.170 -0.017 0.000 0.242 184 I C 2.651 178.741 176.117 -0.045 0.000 1.088 184 I CA 2.476 63.776 61.300 0.000 0.000 1.357 184 I CB -0.245 37.752 38.000 -0.004 0.000 1.051 184 I HN 0.443 nan 8.210 nan 0.000 0.409 185 Q N 0.616 120.366 119.800 -0.083 0.000 2.291 185 Q HA -0.153 4.176 4.340 -0.017 0.000 0.206 185 Q C 2.082 178.027 176.000 -0.090 0.000 0.976 185 Q CA 1.651 57.418 55.803 -0.061 0.000 0.875 185 Q CB 0.090 28.784 28.738 -0.072 0.000 0.927 185 Q HN 0.619 nan 8.270 nan 0.000 0.450 186 S N -0.521 115.051 115.700 -0.213 0.000 2.423 186 S HA -0.119 4.340 4.470 -0.017 0.000 0.231 186 S C 0.703 175.198 174.600 -0.176 0.000 1.014 186 S CA 1.134 59.186 58.200 -0.246 0.000 0.965 186 S CB -0.146 62.804 63.200 -0.417 0.000 0.785 186 S HN 0.611 nan 8.310 nan 0.000 0.495 187 H N -0.430 118.698 119.070 0.096 0.000 2.594 187 H HA 0.305 4.850 4.556 -0.019 0.000 0.279 187 H C -0.627 174.789 175.328 0.146 0.000 1.042 187 H CA -0.606 55.507 56.048 0.108 0.000 1.177 187 H CB 0.307 30.121 29.762 0.087 0.000 1.524 187 H HN 0.116 nan 8.280 nan 0.000 0.537 188 L N 1.934 123.293 121.223 0.227 0.000 2.305 188 L HA 0.299 4.629 4.340 -0.017 0.000 0.281 188 L C 0.287 177.296 176.870 0.232 0.000 1.085 188 L CA 0.024 55.060 54.840 0.326 0.000 0.813 188 L CB 0.693 42.938 42.059 0.309 0.000 1.157 188 L HN 0.249 nan 8.230 nan 0.000 0.436 189 R N 3.494 124.138 120.500 0.240 0.000 2.422 189 R HA 0.428 4.757 4.340 -0.017 0.000 0.307 189 R C -0.995 175.177 176.300 -0.213 0.000 1.004 189 R CA -0.458 55.668 56.100 0.042 0.000 0.882 189 R CB 1.645 31.995 30.300 0.083 0.000 1.164 189 R HN 0.652 nan 8.270 nan 0.000 0.489 190 H N 3.231 122.105 119.070 -0.326 0.000 3.123 190 H HA 0.195 4.741 4.556 -0.016 0.000 0.346 190 H C -2.210 172.990 175.328 -0.212 0.000 1.138 190 H CA -1.334 54.453 56.048 -0.436 0.000 1.273 190 H CB 2.791 32.101 29.762 -0.753 0.000 1.926 190 H HN 0.089 nan 8.280 nan 0.000 0.524 191 P HA -0.057 nan 4.420 nan 0.000 0.219 191 P C 0.069 177.320 177.300 -0.082 0.000 1.146 191 P CA 1.350 64.286 63.100 -0.275 0.000 0.808 191 P CB 0.276 31.768 31.700 -0.347 0.000 0.779 192 N N -1.246 117.535 118.700 0.136 0.000 2.273 192 N HA 0.230 4.959 4.740 -0.017 0.000 0.231 192 N C -0.260 175.329 175.510 0.131 0.000 1.134 192 N CA -0.122 53.027 53.050 0.164 0.000 0.856 192 N CB 0.208 38.815 38.487 0.200 0.000 1.068 192 N HN 0.124 nan 8.380 nan 0.000 0.510 193 I N 1.129 121.772 120.570 0.122 0.000 2.418 193 I HA 0.218 4.378 4.170 -0.017 0.000 0.287 193 I C -0.675 175.446 176.117 0.006 0.000 1.008 193 I CA -1.109 60.226 61.300 0.058 0.000 1.104 193 I CB 1.930 39.983 38.000 0.087 0.000 1.264 193 I HN -0.055 nan 8.210 nan 0.000 0.438 194 L N 7.220 128.433 121.223 -0.016 0.000 2.513 194 L HA 0.154 4.483 4.340 -0.017 0.000 0.272 194 L C 0.453 177.258 176.870 -0.108 0.000 1.187 194 L CA 0.545 55.348 54.840 -0.061 0.000 0.895 194 L CB -0.049 41.978 42.059 -0.054 0.000 1.147 194 L HN 0.500 nan 8.230 nan 0.000 0.483 195 R N 4.635 125.014 120.500 -0.202 0.000 2.389 195 R HA 0.274 4.604 4.340 -0.017 0.000 0.295 195 R C -0.800 175.212 176.300 -0.480 0.000 1.075 195 R CA -0.762 55.134 56.100 -0.339 0.000 1.005 195 R CB 0.773 30.797 30.300 -0.461 0.000 0.987 195 R HN 0.507 nan 8.270 nan 0.000 0.452 196 L N 4.374 125.414 121.223 -0.305 0.000 2.272 196 L HA 0.198 4.527 4.340 -0.017 0.000 0.284 196 L C -0.119 176.691 176.870 -0.099 0.000 1.045 196 L CA 0.037 54.757 54.840 -0.200 0.000 0.842 196 L CB 0.526 42.539 42.059 -0.077 0.000 1.224 196 L HN 0.606 nan 8.230 nan 0.000 0.430 197 Y N 3.946 124.304 120.300 0.097 0.000 2.314 197 Y HA 0.336 4.877 4.550 -0.016 0.000 0.293 197 Y C 1.552 177.586 175.900 0.222 0.000 1.129 197 Y CA 0.482 58.660 58.100 0.129 0.000 1.201 197 Y CB 0.211 38.724 38.460 0.088 0.000 0.999 197 Y HN 0.698 nan 8.280 nan 0.000 0.541 198 G N -1.737 107.297 108.800 0.391 0.000 2.428 198 G HA2 0.465 4.415 3.960 -0.017 0.000 0.304 198 G HA3 0.465 4.415 3.960 -0.017 0.000 0.304 198 G C -2.057 173.136 174.900 0.488 0.000 1.303 198 G CA -0.426 44.929 45.100 0.424 0.000 0.825 198 G HN 0.110 nan 8.290 nan 0.000 0.484 199 Y N -2.227 118.284 120.300 0.352 0.000 2.779 199 Y HA 0.810 5.351 4.550 -0.014 0.000 0.340 199 Y C -0.961 175.227 175.900 0.480 0.000 1.252 199 Y CA -1.693 56.572 58.100 0.276 0.000 1.072 199 Y CB 1.094 39.618 38.460 0.107 0.000 1.343 199 Y HN 1.512 nan 8.280 nan 0.000 0.450 200 F N -1.407 118.730 119.950 0.312 0.000 2.978 200 F HA 0.813 5.331 4.527 -0.016 0.000 0.324 200 F C -1.579 174.412 175.800 0.318 0.000 1.157 200 F CA -1.038 57.067 58.000 0.175 0.000 0.879 200 F CB 1.370 40.457 39.000 0.145 0.000 1.364 200 F HN 0.981 nan 8.300 nan 0.000 0.465 201 H N -1.435 117.892 119.070 0.429 0.000 2.990 201 H HA 0.794 5.340 4.556 -0.017 0.000 0.336 201 H C -2.057 173.477 175.328 0.342 0.000 1.306 201 H CA -0.625 55.590 56.048 0.279 0.000 1.118 201 H CB 1.534 31.372 29.762 0.127 0.000 1.856 201 H HN 0.782 nan 8.280 nan 0.000 0.538 202 D N -0.285 120.421 120.400 0.509 0.000 2.801 202 D HA 0.501 5.130 4.640 -0.017 0.000 0.277 202 D C 1.296 177.732 176.300 0.226 0.000 1.125 202 D CA -0.442 53.790 54.000 0.387 0.000 1.102 202 D CB 0.207 41.199 40.800 0.319 0.000 1.400 202 D HN 0.713 nan 8.370 nan 0.000 0.601 203 A N -0.777 122.135 122.820 0.154 0.000 1.917 203 A HA -0.124 4.186 4.320 -0.017 0.000 0.219 203 A C 1.859 179.466 177.584 0.039 0.000 1.182 203 A CA 3.252 55.337 52.037 0.080 0.000 0.633 203 A CB -1.410 17.637 19.000 0.079 0.000 0.819 203 A HN 0.709 nan 8.150 nan 0.000 0.448 204 T N -2.980 111.599 114.554 0.043 0.000 3.000 204 T HA 0.275 4.614 4.350 -0.017 0.000 0.248 204 T C 0.727 175.363 174.700 -0.108 0.000 1.034 204 T CA 0.210 62.321 62.100 0.018 0.000 1.060 204 T CB 0.042 68.957 68.868 0.078 0.000 0.983 204 T HN 0.683 nan 8.240 nan 0.000 0.482 205 R N 0.195 120.568 120.500 -0.213 0.000 2.774 205 R HA 0.757 5.086 4.340 -0.017 0.000 0.272 205 R C -1.984 174.029 176.300 -0.479 0.000 1.000 205 R CA -0.887 54.918 56.100 -0.491 0.000 0.906 205 R CB 1.556 31.280 30.300 -0.960 0.000 1.227 205 R HN -0.010 nan 8.270 nan 0.000 0.468 206 V N 2.050 121.650 119.914 -0.523 0.000 2.427 206 V HA 0.371 4.480 4.120 -0.017 0.000 0.286 206 V C -1.134 174.566 176.094 -0.655 0.000 1.034 206 V CA -0.541 61.530 62.300 -0.382 0.000 0.893 206 V CB 1.013 32.712 31.823 -0.207 0.000 0.982 206 V HN 0.566 nan 8.190 nan 0.000 0.452 207 Y N 4.835 124.842 120.300 -0.489 0.000 2.328 207 Y HA 0.586 5.126 4.550 -0.016 0.000 0.337 207 Y C 0.015 175.642 175.900 -0.454 0.000 0.966 207 Y CA -0.652 57.037 58.100 -0.685 0.000 1.136 207 Y CB 1.379 38.901 38.460 -1.564 0.000 1.170 207 Y HN 0.373 nan 8.280 nan 0.000 0.470 208 L N 5.427 126.577 121.223 -0.122 0.000 2.282 208 L HA 0.495 4.825 4.340 -0.017 0.000 0.288 208 L C -0.477 176.387 176.870 -0.010 0.000 1.033 208 L CA -0.663 54.164 54.840 -0.023 0.000 0.807 208 L CB 1.351 43.383 42.059 -0.045 0.000 1.209 208 L HN 0.607 nan 8.230 nan 0.000 0.423 209 I N 5.172 125.778 120.570 0.059 0.000 2.281 209 I HA 0.271 4.431 4.170 -0.017 0.000 0.293 209 I C -0.197 175.988 176.117 0.112 0.000 1.085 209 I CA -0.002 61.331 61.300 0.055 0.000 1.257 209 I CB 0.503 38.536 38.000 0.055 0.000 1.430 209 I HN 0.373 nan 8.210 nan 0.000 0.489 210 L N 5.400 126.672 121.223 0.081 0.000 2.334 210 L HA 0.409 4.739 4.340 -0.017 0.000 0.273 210 L C 0.506 177.428 176.870 0.086 0.000 1.013 210 L CA -0.851 53.992 54.840 0.005 0.000 0.816 210 L CB 1.700 43.762 42.059 0.005 0.000 1.278 210 L HN 0.536 nan 8.230 nan 0.000 0.431 211 E N 1.491 121.608 120.200 -0.138 0.000 2.558 211 E HA -0.154 4.186 4.350 -0.017 0.000 0.255 211 E C -1.304 175.390 176.600 0.156 0.000 0.968 211 E CA -0.011 56.423 56.400 0.056 0.000 0.939 211 E CB 0.435 30.062 29.700 -0.121 0.000 0.921 211 E HN 0.359 nan 8.360 nan 0.000 0.477 212 Y N 4.007 124.367 120.300 0.100 0.000 2.393 212 Y HA 0.386 4.925 4.550 -0.018 0.000 0.338 212 Y C -0.693 175.229 175.900 0.038 0.000 1.029 212 Y CA -0.953 57.184 58.100 0.062 0.000 1.239 212 Y CB 0.749 39.255 38.460 0.077 0.000 1.170 212 Y HN 0.478 nan 8.280 nan 0.000 0.515 213 A N 9.031 131.639 122.820 -0.353 0.000 2.341 213 A HA 0.479 4.789 4.320 -0.017 0.000 0.326 213 A C -2.219 174.965 177.584 -0.666 0.000 1.402 213 A CA -1.596 50.188 52.037 -0.422 0.000 0.957 213 A CB 0.340 19.227 19.000 -0.189 0.000 1.151 213 A HN 0.715 nan 8.150 nan 0.000 0.533 214 P HA 0.029 nan 4.420 nan 0.000 0.236 214 P C 0.618 177.789 177.300 -0.214 0.000 1.177 214 P CA 0.629 63.353 63.100 -0.627 0.000 0.773 214 P CB 0.237 31.700 31.700 -0.395 0.000 0.878 215 L N -1.892 119.226 121.223 -0.175 0.000 2.769 215 L HA 0.365 4.694 4.340 -0.017 0.000 0.240 215 L C 1.146 177.979 176.870 -0.062 0.000 1.163 215 L CA -0.053 54.733 54.840 -0.089 0.000 0.962 215 L CB -0.570 41.440 42.059 -0.080 0.000 1.258 215 L HN 0.092 nan 8.230 nan 0.000 0.513 216 G N 0.813 109.574 108.800 -0.066 0.000 2.642 216 G HA2 -0.273 3.676 3.960 -0.017 0.000 0.231 216 G HA3 -0.273 3.676 3.960 -0.017 0.000 0.231 216 G C 0.027 174.915 174.900 -0.019 0.000 1.338 216 G CA -0.206 44.882 45.100 -0.021 0.000 0.883 216 G HN 0.267 nan 8.290 nan 0.000 0.570 217 T N -2.332 112.238 114.554 0.026 0.000 2.918 217 T HA 0.599 4.939 4.350 -0.017 0.000 0.283 217 T C 1.533 176.270 174.700 0.062 0.000 1.001 217 T CA 0.299 62.428 62.100 0.049 0.000 1.041 217 T CB 1.730 70.667 68.868 0.116 0.000 1.028 217 T HN 1.295 nan 8.240 nan 0.000 0.511 218 V N 1.443 121.391 119.914 0.057 0.000 2.427 218 V HA -0.089 4.021 4.120 -0.017 0.000 0.248 218 V C 2.068 178.310 176.094 0.248 0.000 1.051 218 V CA 1.695 64.058 62.300 0.104 0.000 1.048 218 V CB -1.380 30.476 31.823 0.055 0.000 0.666 218 V HN 0.933 nan 8.190 nan 0.000 0.456 219 Y N 1.826 122.190 120.300 0.107 0.000 2.081 219 Y HA -0.329 4.212 4.550 -0.015 0.000 0.280 219 Y C 2.710 178.664 175.900 0.090 0.000 1.163 219 Y CA 2.519 60.678 58.100 0.099 0.000 1.135 219 Y CB -0.232 38.262 38.460 0.055 0.000 0.970 219 Y HN 0.144 nan 8.280 nan 0.000 0.498 220 R N 0.954 121.486 120.500 0.053 0.000 2.148 220 R HA -0.130 4.199 4.340 -0.017 0.000 0.227 220 R C 2.237 178.526 176.300 -0.018 0.000 1.103 220 R CA 1.784 57.856 56.100 -0.045 0.000 0.983 220 R CB -0.583 29.758 30.300 0.069 0.000 0.874 220 R HN 0.597 nan 8.270 nan 0.000 0.451 221 E N -0.497 119.747 120.200 0.073 0.000 2.274 221 E HA -0.146 4.194 4.350 -0.017 0.000 0.194 221 E C 1.318 178.072 176.600 0.257 0.000 0.996 221 E CA 0.641 57.131 56.400 0.149 0.000 0.840 221 E CB 0.057 29.853 29.700 0.160 0.000 0.772 221 E HN 0.267 nan 8.360 nan 0.000 0.491 222 L N 1.046 122.353 121.223 0.140 0.000 2.179 222 L HA -0.080 4.249 4.340 -0.017 0.000 0.208 222 L C 2.012 178.804 176.870 -0.129 0.000 1.096 222 L CA 1.562 56.344 54.840 -0.096 0.000 0.779 222 L CB -0.255 41.678 42.059 -0.210 0.000 0.922 222 L HN 0.096 nan 8.230 nan 0.000 0.443 223 Q N -0.763 118.936 119.800 -0.168 0.000 2.049 223 Q HA -0.215 4.114 4.340 -0.017 0.000 0.198 223 Q C 2.076 178.036 176.000 -0.067 0.000 0.971 223 Q CA 1.615 57.324 55.803 -0.158 0.000 0.833 223 Q CB -0.045 28.559 28.738 -0.223 0.000 0.896 223 Q HN 0.434 nan 8.270 nan 0.000 0.434 224 K N 0.714 121.097 120.400 -0.029 0.000 1.971 224 K HA -0.140 4.169 4.320 -0.017 0.000 0.221 224 K C 0.685 177.293 176.600 0.014 0.000 1.050 224 K CA 0.837 57.124 56.287 0.000 0.000 0.967 224 K CB -0.385 32.126 32.500 0.018 0.000 0.733 224 K HN 0.011 nan 8.250 nan 0.000 0.445 225 L N 0.518 121.776 121.223 0.059 0.000 2.461 225 L HA -0.036 4.293 4.340 -0.017 0.000 0.259 225 L C 1.398 178.275 176.870 0.011 0.000 1.248 225 L CA -0.109 54.773 54.840 0.069 0.000 0.823 225 L CB 0.565 42.741 42.059 0.195 0.000 1.111 225 L HN 0.304 nan 8.230 nan 0.000 0.516 226 S N -1.220 114.470 115.700 -0.018 0.000 2.527 226 S HA 0.109 4.568 4.470 -0.017 0.000 0.227 226 S C 0.041 174.573 174.600 -0.113 0.000 1.059 226 S CA 0.112 58.273 58.200 -0.065 0.000 0.919 226 S CB 0.365 63.529 63.200 -0.059 0.000 0.805 226 S HN 0.641 nan 8.310 nan 0.000 0.500 227 K N -0.262 120.077 120.400 -0.102 0.000 2.495 227 K HA 0.527 4.836 4.320 -0.017 0.000 0.268 227 K C -1.435 175.171 176.600 0.010 0.000 1.008 227 K CA -0.830 55.368 56.287 -0.148 0.000 0.882 227 K CB 0.973 33.415 32.500 -0.096 0.000 1.443 227 K HN 0.014 nan 8.250 nan 0.000 0.447 228 F N 1.150 121.111 119.950 0.019 0.000 2.399 228 F HA 0.189 4.705 4.527 -0.018 0.000 0.328 228 F C 0.621 176.410 175.800 -0.018 0.000 1.084 228 F CA -0.959 57.020 58.000 -0.035 0.000 1.053 228 F CB 1.450 40.397 39.000 -0.089 0.000 1.209 228 F HN 0.715 nan 8.300 nan 0.000 0.502 229 D N 0.092 120.577 120.400 0.143 0.000 2.384 229 D HA 0.047 4.677 4.640 -0.017 0.000 0.244 229 D C 0.571 176.931 176.300 0.099 0.000 1.251 229 D CA -0.413 53.632 54.000 0.074 0.000 0.961 229 D CB 0.655 41.455 40.800 -0.001 0.000 1.116 229 D HN 0.573 nan 8.370 nan 0.000 0.484 230 E N -0.508 119.760 120.200 0.113 0.000 2.077 230 E HA -0.299 4.041 4.350 -0.017 0.000 0.193 230 E C 2.468 179.013 176.600 -0.091 0.000 0.989 230 E CA 1.741 58.230 56.400 0.149 0.000 0.800 230 E CB -0.373 29.447 29.700 0.199 0.000 0.746 230 E HN 0.670 nan 8.360 nan 0.000 0.452 231 Q N 1.644 121.360 119.800 -0.140 0.000 2.050 231 Q HA -0.207 4.123 4.340 -0.017 0.000 0.202 231 Q C 1.941 177.787 176.000 -0.257 0.000 0.980 231 Q CA 1.926 57.602 55.803 -0.212 0.000 0.840 231 Q CB -0.784 27.851 28.738 -0.173 0.000 0.898 231 Q HN 0.197 nan 8.270 nan 0.000 0.424 232 R N -0.509 119.819 120.500 -0.288 0.000 2.073 232 R HA -0.125 4.205 4.340 -0.017 0.000 0.234 232 R C 2.499 178.440 176.300 -0.598 0.000 1.134 232 R CA 2.103 57.875 56.100 -0.547 0.000 0.952 232 R CB -0.576 29.361 30.300 -0.605 0.000 0.850 232 R HN 0.581 nan 8.270 nan 0.000 0.433 233 T N 0.661 115.103 114.554 -0.186 0.000 2.708 233 T HA -0.138 4.202 4.350 -0.017 0.000 0.266 233 T C 1.825 176.623 174.700 0.163 0.000 1.037 233 T CA 1.470 63.657 62.100 0.145 0.000 1.146 233 T CB -0.353 68.784 68.868 0.448 0.000 0.865 233 T HN 0.469 nan 8.240 nan 0.000 0.435 234 A N 1.246 124.052 122.820 -0.023 0.000 1.908 234 A HA -0.144 4.165 4.320 -0.017 0.000 0.218 234 A C 2.566 180.122 177.584 -0.047 0.000 1.181 234 A CA 2.169 54.131 52.037 -0.124 0.000 0.627 234 A CB -1.304 17.391 19.000 -0.508 0.000 0.818 234 A HN 0.479 nan 8.150 nan 0.000 0.445 235 T N -0.963 113.514 114.554 -0.129 0.000 2.674 235 T HA -0.150 4.190 4.350 -0.017 0.000 0.265 235 T C 1.798 176.542 174.700 0.073 0.000 1.039 235 T CA 1.737 63.784 62.100 -0.088 0.000 1.150 235 T CB -0.458 68.293 68.868 -0.194 0.000 0.864 235 T HN 0.501 nan 8.240 nan 0.000 0.427 236 Y N 1.185 121.485 120.300 0.001 0.000 2.128 236 Y HA -0.057 4.483 4.550 -0.017 0.000 0.284 236 Y C 2.465 178.460 175.900 0.158 0.000 1.154 236 Y CA -0.299 57.833 58.100 0.054 0.000 1.149 236 Y CB -0.977 37.492 38.460 0.013 0.000 0.976 236 Y HN 0.163 nan 8.280 nan 0.000 0.505 237 I N -0.420 120.380 120.570 0.383 0.000 2.179 237 I HA -0.287 3.873 4.170 -0.017 0.000 0.242 237 I C 2.220 178.440 176.117 0.171 0.000 1.088 237 I CA 1.646 63.113 61.300 0.278 0.000 1.357 237 I CB -1.701 36.465 38.000 0.276 0.000 1.051 237 I HN 0.191 nan 8.210 nan 0.000 0.409 238 T N 0.998 115.634 114.554 0.137 0.000 2.597 238 T HA -0.243 4.096 4.350 -0.017 0.000 0.267 238 T C 1.782 176.539 174.700 0.096 0.000 1.053 238 T CA 1.887 64.043 62.100 0.094 0.000 1.165 238 T CB -0.323 68.579 68.868 0.057 0.000 0.863 238 T HN 0.442 nan 8.240 nan 0.000 0.427 239 E N 0.315 120.584 120.200 0.115 0.000 2.110 239 E HA -0.101 4.239 4.350 -0.017 0.000 0.193 239 E C 2.180 178.835 176.600 0.092 0.000 0.988 239 E CA 0.689 57.156 56.400 0.110 0.000 0.804 239 E CB -0.222 29.547 29.700 0.115 0.000 0.745 239 E HN 0.178 nan 8.360 nan 0.000 0.458 240 L N 0.815 122.095 121.223 0.095 0.000 2.046 240 L HA -0.111 4.218 4.340 -0.017 0.000 0.208 240 L C 2.264 179.133 176.870 -0.001 0.000 1.077 240 L CA 1.811 56.679 54.840 0.047 0.000 0.747 240 L CB -0.904 41.212 42.059 0.094 0.000 0.896 240 L HN 0.049 nan 8.230 nan 0.000 0.432 241 A N -0.859 121.977 122.820 0.026 0.000 1.969 241 A HA -0.173 4.137 4.320 -0.017 0.000 0.218 241 A C 2.047 179.617 177.584 -0.024 0.000 1.169 241 A CA 1.530 53.564 52.037 -0.004 0.000 0.635 241 A CB -0.532 18.488 19.000 0.033 0.000 0.810 241 A HN 0.509 nan 8.150 nan 0.000 0.445 242 N N 0.765 119.476 118.700 0.019 0.000 2.106 242 N HA -0.088 4.642 4.740 -0.017 0.000 0.188 242 N C 1.918 177.348 175.510 -0.132 0.000 1.029 242 N CA 1.627 54.701 53.050 0.040 0.000 0.848 242 N CB -0.690 37.897 38.487 0.166 0.000 1.007 242 N HN 0.440 nan 8.380 nan 0.000 0.423 243 A N 1.362 124.053 122.820 -0.215 0.000 1.883 243 A HA -0.083 4.227 4.320 -0.017 0.000 0.217 243 A C 2.353 179.803 177.584 -0.223 0.000 1.186 243 A CA 1.108 52.884 52.037 -0.435 0.000 0.624 243 A CB -0.833 18.050 19.000 -0.195 0.000 0.822 243 A HN 0.231 nan 8.150 nan 0.000 0.444 244 L N -1.086 120.023 121.223 -0.190 0.000 2.156 244 L HA -0.111 4.218 4.340 -0.017 0.000 0.208 244 L C 2.860 179.490 176.870 -0.400 0.000 1.095 244 L CA 1.222 55.899 54.840 -0.272 0.000 0.770 244 L CB -0.467 41.409 42.059 -0.305 0.000 0.914 244 L HN 0.449 nan 8.230 nan 0.000 0.439 245 S N -0.643 114.913 115.700 -0.239 0.000 2.359 245 S HA -0.266 4.193 4.470 -0.017 0.000 0.224 245 S C 2.026 176.615 174.600 -0.018 0.000 1.035 245 S CA 1.466 59.592 58.200 -0.123 0.000 1.018 245 S CB -0.334 62.855 63.200 -0.018 0.000 0.876 245 S HN 0.493 nan 8.310 nan 0.000 0.448 246 Y N 1.311 121.529 120.300 -0.137 0.000 2.165 246 Y HA -0.211 4.329 4.550 -0.017 0.000 0.286 246 Y C 2.577 178.463 175.900 -0.024 0.000 1.155 246 Y CA 1.584 59.636 58.100 -0.080 0.000 1.164 246 Y CB -0.972 37.367 38.460 -0.201 0.000 0.978 246 Y HN 0.365 nan 8.280 nan 0.000 0.513 247 C N 0.333 119.581 119.300 -0.087 0.000 2.413 247 C HA -0.227 4.223 4.460 -0.017 0.000 0.276 247 C C 2.581 177.585 174.990 0.023 0.000 1.236 247 C CA 1.705 60.685 59.018 -0.063 0.000 1.735 247 C CB -1.580 26.226 27.740 0.110 0.000 2.031 247 C HN 0.671 nan 8.230 nan 0.000 0.474 248 H N 0.443 119.476 119.070 -0.061 0.000 2.422 248 H HA -0.147 4.399 4.556 -0.016 0.000 0.298 248 H C 2.402 177.690 175.328 -0.068 0.000 1.098 248 H CA 1.470 57.494 56.048 -0.041 0.000 1.315 248 H CB -0.106 29.652 29.762 -0.007 0.000 1.382 248 H HN 0.611 nan 8.280 nan 0.000 0.523 249 S N 0.702 116.414 115.700 0.020 0.000 2.547 249 S HA -0.050 4.410 4.470 -0.017 0.000 0.235 249 S C 1.381 175.915 174.600 -0.109 0.000 0.980 249 S CA 0.725 58.898 58.200 -0.044 0.000 0.941 249 S CB 0.065 63.231 63.200 -0.056 0.000 0.763 249 S HN 0.344 nan 8.310 nan 0.000 0.532 250 K N 0.179 120.486 120.400 -0.154 0.000 2.478 250 K HA 0.336 4.645 4.320 -0.017 0.000 0.205 250 K C 0.632 177.191 176.600 -0.069 0.000 1.033 250 K CA 0.302 56.503 56.287 -0.142 0.000 1.091 250 K CB 0.745 33.099 32.500 -0.245 0.000 0.844 250 K HN 0.275 nan 8.250 nan 0.000 0.507 251 R N 0.075 120.548 120.500 -0.044 0.000 3.525 251 R HA -0.136 4.194 4.340 -0.017 0.000 0.276 251 R C -0.402 175.884 176.300 -0.024 0.000 1.116 251 R CA 1.268 57.347 56.100 -0.036 0.000 0.745 251 R CB -3.341 26.938 30.300 -0.034 0.000 1.185 251 R HN 0.036 nan 8.270 nan 0.000 0.454 252 V N 1.183 121.099 119.914 0.002 0.000 2.459 252 V HA 0.825 4.934 4.120 -0.017 0.000 0.295 252 V C 0.206 176.353 176.094 0.087 0.000 1.029 252 V CA -1.037 61.278 62.300 0.025 0.000 0.874 252 V CB 1.993 33.833 31.823 0.027 0.000 0.985 252 V HN 0.479 nan 8.190 nan 0.000 0.438 253 I N 3.394 123.994 120.570 0.050 0.000 2.498 253 I HA 0.457 4.616 4.170 -0.017 0.000 0.290 253 I C 0.081 176.242 176.117 0.074 0.000 1.032 253 I CA -0.550 60.807 61.300 0.094 0.000 1.073 253 I CB 1.739 39.747 38.000 0.014 0.000 1.251 253 I HN 0.604 nan 8.210 nan 0.000 0.426 254 H N 3.623 122.733 119.070 0.066 0.000 2.546 254 H HA 0.369 4.917 4.556 -0.014 0.000 0.365 254 H C 1.002 176.352 175.328 0.037 0.000 1.220 254 H CA 0.129 56.204 56.048 0.046 0.000 1.386 254 H CB 1.664 31.456 29.762 0.051 0.000 1.510 254 H HN 0.740 nan 8.280 nan 0.000 0.591 255 R N 1.640 122.207 120.500 0.111 0.000 2.123 255 R HA 0.024 4.353 4.340 -0.017 0.000 0.209 255 R C -0.054 176.311 176.300 0.109 0.000 1.078 255 R CA 1.514 57.658 56.100 0.072 0.000 1.028 255 R CB -0.349 29.966 30.300 0.025 0.000 0.939 255 R HN 0.851 nan 8.270 nan 0.000 0.463 256 D N -1.804 118.681 120.400 0.141 0.000 2.836 256 D HA 0.326 4.956 4.640 -0.017 0.000 0.215 256 D C -1.086 175.276 176.300 0.103 0.000 1.255 256 D CA -0.526 53.556 54.000 0.136 0.000 0.822 256 D CB 0.645 41.525 40.800 0.134 0.000 1.656 256 D HN 0.205 nan 8.370 nan 0.000 0.511 257 I N 1.429 122.026 120.570 0.044 0.000 2.359 257 I HA 0.315 4.475 4.170 -0.017 0.000 0.284 257 I C -0.047 175.952 176.117 -0.197 0.000 1.018 257 I CA -0.828 60.440 61.300 -0.053 0.000 1.173 257 I CB 0.838 38.789 38.000 -0.082 0.000 1.326 257 I HN 0.249 nan 8.210 nan 0.000 0.462 258 K N 5.764 125.973 120.400 -0.318 0.000 2.221 258 K HA 0.555 4.864 4.320 -0.017 0.000 0.243 258 K C -2.439 174.000 176.600 -0.268 0.000 0.968 258 K CA -1.843 54.059 56.287 -0.642 0.000 0.846 258 K CB 1.480 33.473 32.500 -0.846 0.000 1.141 258 K HN 0.006 nan 8.250 nan 0.000 0.434 259 P HA -0.196 nan 4.420 nan 0.000 0.216 259 P C 0.341 177.698 177.300 0.095 0.000 1.150 259 P CA 1.393 64.572 63.100 0.132 0.000 0.837 259 P CB 0.164 32.067 31.700 0.338 0.000 0.786 260 E N -0.642 119.530 120.200 -0.047 0.000 2.160 260 E HA -0.161 4.179 4.350 -0.017 0.000 0.195 260 E C 1.330 177.889 176.600 -0.068 0.000 0.991 260 E CA 1.010 57.337 56.400 -0.122 0.000 0.810 260 E CB -1.145 28.352 29.700 -0.339 0.000 0.742 260 E HN 0.298 nan 8.360 nan 0.000 0.466 261 N N 0.010 118.665 118.700 -0.074 0.000 2.461 261 N HA 0.072 4.802 4.740 -0.017 0.000 0.188 261 N C -0.521 174.975 175.510 -0.023 0.000 1.134 261 N CA 0.308 53.333 53.050 -0.043 0.000 0.878 261 N CB 0.264 38.728 38.487 -0.040 0.000 0.972 261 N HN 0.170 nan 8.380 nan 0.000 0.456 262 L N 0.930 122.143 121.223 -0.015 0.000 2.333 262 L HA 0.479 4.808 4.340 -0.017 0.000 0.280 262 L C -0.267 176.575 176.870 -0.046 0.000 1.004 262 L CA -0.494 54.328 54.840 -0.031 0.000 0.820 262 L CB 1.833 43.879 42.059 -0.021 0.000 1.247 262 L HN -0.229 nan 8.230 nan 0.000 0.416 263 L N 3.739 124.921 121.223 -0.068 0.000 2.313 263 L HA 0.618 4.948 4.340 -0.017 0.000 0.268 263 L C -0.681 176.116 176.870 -0.122 0.000 1.010 263 L CA -0.735 54.058 54.840 -0.078 0.000 0.814 263 L CB 2.141 44.161 42.059 -0.065 0.000 1.304 263 L HN 0.437 nan 8.230 nan 0.000 0.441 264 L N 0.748 121.895 121.223 -0.126 0.000 2.333 264 L HA 0.553 4.883 4.340 -0.017 0.000 0.280 264 L C 0.552 177.340 176.870 -0.136 0.000 1.004 264 L CA -0.442 54.315 54.840 -0.139 0.000 0.820 264 L CB 1.693 43.672 42.059 -0.134 0.000 1.247 264 L HN 0.649 nan 8.230 nan 0.000 0.416 265 G N 0.167 108.895 108.800 -0.118 0.000 2.653 265 G HA2 0.108 4.058 3.960 -0.017 0.000 0.265 265 G HA3 0.108 4.058 3.960 -0.017 0.000 0.265 265 G C 0.949 175.782 174.900 -0.111 0.000 1.237 265 G CA 0.078 45.106 45.100 -0.120 0.000 0.946 265 G HN 0.626 nan 8.290 nan 0.000 0.522 266 S N -0.838 114.801 115.700 -0.102 0.000 2.402 266 S HA -0.077 4.383 4.470 -0.017 0.000 0.233 266 S C 1.969 176.539 174.600 -0.050 0.000 1.030 266 S CA 1.832 59.988 58.200 -0.074 0.000 1.003 266 S CB -0.313 62.862 63.200 -0.042 0.000 0.813 266 S HN 1.016 nan 8.310 nan 0.000 0.477 267 A N -0.888 121.905 122.820 -0.046 0.000 2.610 267 A HA 0.601 4.911 4.320 -0.017 0.000 0.286 267 A C 1.324 178.885 177.584 -0.038 0.000 1.306 267 A CA 0.467 52.482 52.037 -0.037 0.000 0.942 267 A CB -0.751 18.230 19.000 -0.031 0.000 1.112 267 A HN 1.211 nan 8.150 nan 0.000 0.527 268 G N 0.444 109.218 108.800 -0.044 0.000 2.179 268 G HA2 -0.275 3.675 3.960 -0.017 0.000 0.260 268 G HA3 -0.275 3.675 3.960 -0.017 0.000 0.260 268 G C 0.055 174.950 174.900 -0.009 0.000 0.977 268 G CA 0.244 45.325 45.100 -0.030 0.000 0.641 268 G HN 0.924 nan 8.290 nan 0.000 0.533 269 E N 1.041 121.224 120.200 -0.028 0.000 2.384 269 E HA 0.375 4.715 4.350 -0.017 0.000 0.266 269 E C 0.307 176.869 176.600 -0.063 0.000 1.012 269 E CA -0.732 55.655 56.400 -0.022 0.000 0.901 269 E CB 1.557 31.239 29.700 -0.030 0.000 0.967 269 E HN 0.317 nan 8.360 nan 0.000 0.435 270 L N 2.613 123.796 121.223 -0.067 0.000 2.456 270 L HA 0.165 4.495 4.340 -0.017 0.000 0.272 270 L C -0.202 176.621 176.870 -0.078 0.000 1.189 270 L CA 0.636 55.389 54.840 -0.145 0.000 0.846 270 L CB 0.151 42.120 42.059 -0.150 0.000 1.111 270 L HN 0.573 nan 8.230 nan 0.000 0.475 271 K N 5.389 125.735 120.400 -0.090 0.000 2.578 271 K HA 0.453 4.763 4.320 -0.017 0.000 0.250 271 K C -1.012 175.561 176.600 -0.044 0.000 0.955 271 K CA -0.390 55.866 56.287 -0.051 0.000 0.825 271 K CB 1.333 33.799 32.500 -0.056 0.000 1.151 271 K HN 0.494 nan 8.250 nan 0.000 0.432 272 I N 2.870 123.424 120.570 -0.026 0.000 2.598 272 I HA -0.054 4.105 4.170 -0.017 0.000 0.284 272 I C 1.053 177.179 176.117 0.014 0.000 1.140 272 I CA 0.332 61.621 61.300 -0.019 0.000 1.420 272 I CB 1.165 39.139 38.000 -0.044 0.000 1.387 272 I HN 0.836 nan 8.210 nan 0.000 0.553 273 A N 5.496 128.327 122.820 0.018 0.000 1.984 273 A HA 0.051 4.360 4.320 -0.017 0.000 0.203 273 A C 0.684 178.295 177.584 0.044 0.000 1.292 273 A CA 0.376 52.423 52.037 0.017 0.000 0.782 273 A CB -0.151 18.846 19.000 -0.006 0.000 0.924 273 A HN 0.910 nan 8.150 nan 0.000 0.475 292 T N 1.923 116.547 114.554 0.118 0.000 3.023 292 T HA 0.200 4.539 4.350 -0.017 0.000 0.266 292 T C 2.294 177.098 174.700 0.173 0.000 1.093 292 T CA 0.819 63.019 62.100 0.166 0.000 1.129 292 T CB -0.131 68.796 68.868 0.099 0.000 0.899 292 T HN 0.155 nan 8.240 nan 0.000 0.491 293 L N 1.215 122.500 121.223 0.103 0.000 1.978 293 L HA -0.237 4.092 4.340 -0.017 0.000 0.218 293 L C 2.208 179.105 176.870 0.046 0.000 1.075 293 L CA 1.872 56.752 54.840 0.067 0.000 0.767 293 L CB -0.538 41.556 42.059 0.058 0.000 0.890 293 L HN 0.231 nan 8.230 nan 0.000 0.434 294 D N -0.871 119.525 120.400 -0.007 0.000 2.254 294 D HA -0.247 4.382 4.640 -0.017 0.000 0.201 294 D C 1.362 177.486 176.300 -0.293 0.000 0.998 294 D CA 1.676 55.560 54.000 -0.192 0.000 0.885 294 D CB -0.126 40.423 40.800 -0.418 0.000 0.915 294 D HN 0.512 nan 8.370 nan 0.000 0.460 295 Y N -0.623 119.761 120.300 0.141 0.000 2.507 295 Y HA 0.299 4.837 4.550 -0.020 0.000 0.254 295 Y C 0.648 176.660 175.900 0.187 0.000 1.171 295 Y CA -0.344 57.861 58.100 0.174 0.000 1.238 295 Y CB 0.398 38.923 38.460 0.109 0.000 1.148 295 Y HN -0.210 nan 8.280 nan 0.000 0.525 296 L N 3.089 124.417 121.223 0.175 0.000 2.307 296 L HA 0.406 4.736 4.340 -0.017 0.000 0.282 296 L C -2.370 174.322 176.870 -0.297 0.000 1.051 296 L CA -2.200 52.636 54.840 -0.007 0.000 0.804 296 L CB 1.166 43.197 42.059 -0.048 0.000 1.197 296 L HN -0.134 nan 8.230 nan 0.000 0.431 297 P HA 0.169 nan 4.420 nan 0.000 0.274 297 P C -2.227 174.482 177.300 -0.985 0.000 1.237 297 P CA -1.562 60.710 63.100 -1.379 0.000 0.793 297 P CB 0.099 31.267 31.700 -0.887 0.000 0.977 298 P HA -0.205 nan 4.420 nan 0.000 0.218 298 P C 1.200 178.165 177.300 -0.558 0.000 1.146 298 P CA 1.515 64.131 63.100 -0.806 0.000 0.813 298 P CB -0.281 30.855 31.700 -0.941 0.000 0.778 299 E N -0.940 118.941 120.200 -0.531 0.000 2.482 299 E HA -0.064 4.275 4.350 -0.017 0.000 0.196 299 E C 1.168 177.631 176.600 -0.227 0.000 1.047 299 E CA 0.680 56.884 56.400 -0.325 0.000 0.869 299 E CB -0.569 28.964 29.700 -0.279 0.000 0.836 299 E HN 0.320 nan 8.360 nan 0.000 0.520 300 M N 1.029 120.479 119.600 -0.250 0.000 2.673 300 M HA 0.402 4.871 4.480 -0.017 0.000 0.334 300 M C -0.126 176.106 176.300 -0.114 0.000 1.211 300 M CA -0.072 55.136 55.300 -0.154 0.000 0.962 300 M CB 0.702 33.219 32.600 -0.139 0.000 1.343 300 M HN 0.065 nan 8.290 nan 0.000 0.511 308 E N -0.129 119.989 120.200 -0.138 0.000 2.333 308 E HA -0.137 4.203 4.350 -0.017 0.000 0.198 308 E C 1.450 178.040 176.600 -0.016 0.000 1.007 308 E CA 0.997 57.248 56.400 -0.248 0.000 0.845 308 E CB 0.133 29.548 29.700 -0.475 0.000 0.766 308 E HN 0.289 nan 8.360 nan 0.000 0.507 309 K N 1.021 121.429 120.400 0.013 0.000 2.439 309 K HA -0.033 4.276 4.320 -0.017 0.000 0.197 309 K C 2.170 178.831 176.600 0.101 0.000 1.041 309 K CA 1.025 57.356 56.287 0.073 0.000 0.970 309 K CB 0.052 32.580 32.500 0.046 0.000 0.773 309 K HN 0.360 nan 8.250 nan 0.000 0.479 310 V N -0.705 119.253 119.914 0.073 0.000 2.343 310 V HA -0.192 3.917 4.120 -0.017 0.000 0.247 310 V C 1.566 177.764 176.094 0.174 0.000 1.051 310 V CA 1.705 64.058 62.300 0.088 0.000 1.036 310 V CB -0.464 31.384 31.823 0.041 0.000 0.654 310 V HN 0.039 nan 8.190 nan 0.000 0.451 311 D N 0.371 120.883 120.400 0.187 0.000 2.309 311 D HA -0.041 4.589 4.640 -0.017 0.000 0.212 311 D C 1.878 178.269 176.300 0.151 0.000 0.968 311 D CA 1.204 55.315 54.000 0.185 0.000 0.882 311 D CB 0.011 40.960 40.800 0.248 0.000 0.918 311 D HN 0.467 nan 8.370 nan 0.000 0.503 312 L N -0.560 120.767 121.223 0.173 0.000 2.307 312 L HA 0.035 4.364 4.340 -0.017 0.000 0.211 312 L C 2.209 179.171 176.870 0.154 0.000 1.099 312 L CA 0.335 55.257 54.840 0.138 0.000 0.816 312 L CB -0.155 41.985 42.059 0.134 0.000 0.952 312 L HN 0.162 nan 8.230 nan 0.000 0.455 313 W N 0.397 121.708 121.300 0.019 0.000 2.363 313 W HA -0.179 4.476 4.660 -0.010 0.000 0.296 313 W C 2.217 178.746 176.519 0.017 0.000 1.212 313 W CA 1.573 58.923 57.345 0.007 0.000 1.260 313 W CB -0.100 29.353 29.460 -0.012 0.000 1.131 313 W HN 0.128 nan 8.180 nan 0.000 0.530 314 S N 1.311 117.173 115.700 0.270 0.000 2.359 314 S HA -0.219 4.240 4.470 -0.017 0.000 0.224 314 S C 1.731 176.340 174.600 0.016 0.000 1.035 314 S CA 1.560 59.859 58.200 0.165 0.000 1.018 314 S CB -0.702 62.588 63.200 0.149 0.000 0.876 314 S HN 0.089 nan 8.310 nan 0.000 0.448 315 L N 1.500 122.724 121.223 0.001 0.000 2.079 315 L HA -0.029 4.300 4.340 -0.017 0.000 0.210 315 L C 2.521 179.321 176.870 -0.117 0.000 1.081 315 L CA 1.800 56.616 54.840 -0.040 0.000 0.752 315 L CB -1.619 40.439 42.059 -0.002 0.000 0.896 315 L HN 0.399 nan 8.230 nan 0.000 0.433 316 G N -1.732 106.959 108.800 -0.181 0.000 2.403 316 G HA2 -0.134 3.816 3.960 -0.017 0.000 0.216 316 G HA3 -0.134 3.816 3.960 -0.017 0.000 0.216 316 G C 1.677 176.353 174.900 -0.374 0.000 1.154 316 G CA 0.827 45.747 45.100 -0.299 0.000 0.784 316 G HN 0.259 nan 8.290 nan 0.000 0.538 317 V N 0.962 120.645 119.914 -0.386 0.000 2.295 317 V HA -0.122 3.988 4.120 -0.017 0.000 0.246 317 V C 2.850 178.827 176.094 -0.195 0.000 1.049 317 V CA 1.148 63.270 62.300 -0.296 0.000 1.024 317 V CB -0.382 31.383 31.823 -0.098 0.000 0.648 317 V HN 0.197 nan 8.190 nan 0.000 0.447 318 L N -0.566 120.523 121.223 -0.223 0.000 2.017 318 L HA -0.186 4.144 4.340 -0.017 0.000 0.208 318 L C 2.653 179.107 176.870 -0.693 0.000 1.073 318 L CA 2.167 56.685 54.840 -0.537 0.000 0.745 318 L CB -1.824 39.878 42.059 -0.594 0.000 0.894 318 L HN 0.536 nan 8.230 nan 0.000 0.432 319 C N -1.124 117.972 119.300 -0.339 0.000 2.403 319 C HA -0.273 4.176 4.460 -0.017 0.000 0.277 319 C C 2.924 177.888 174.990 -0.043 0.000 1.248 319 C CA 0.756 59.712 59.018 -0.104 0.000 1.762 319 C CB -0.840 26.874 27.740 -0.045 0.000 2.014 319 C HN 0.584 nan 8.230 nan 0.000 0.486 320 Y N 1.293 121.456 120.300 -0.227 0.000 2.184 320 Y HA -0.077 4.463 4.550 -0.017 0.000 0.290 320 Y C 2.436 178.263 175.900 -0.122 0.000 1.129 320 Y CA 2.364 60.350 58.100 -0.189 0.000 1.144 320 Y CB -0.671 37.572 38.460 -0.362 0.000 0.995 320 Y HN 0.474 nan 8.280 nan 0.000 0.513 321 E N -0.476 119.762 120.200 0.063 0.000 2.058 321 E HA -0.213 4.127 4.350 -0.017 0.000 0.194 321 E C 1.979 178.622 176.600 0.073 0.000 0.997 321 E CA 1.641 58.077 56.400 0.059 0.000 0.801 321 E CB -0.357 29.379 29.700 0.061 0.000 0.746 321 E HN 0.414 nan 8.360 nan 0.000 0.450 322 F N 0.648 120.592 119.950 -0.010 0.000 2.154 322 F HA -0.176 4.341 4.527 -0.017 0.000 0.301 322 F C 2.170 177.925 175.800 -0.075 0.000 1.087 322 F CA 0.980 58.937 58.000 -0.072 0.000 1.274 322 F CB -0.709 38.447 39.000 0.259 0.000 1.009 322 F HN 0.129 nan 8.300 nan 0.000 0.485 323 L N -1.528 119.797 121.223 0.171 0.000 2.249 323 L HA -0.042 4.288 4.340 -0.017 0.000 0.207 323 L C 2.017 178.964 176.870 0.128 0.000 1.090 323 L CA 0.384 55.309 54.840 0.141 0.000 0.802 323 L CB -0.199 41.916 42.059 0.094 0.000 0.947 323 L HN -0.114 nan 8.230 nan 0.000 0.453 324 V N -1.242 118.644 119.914 -0.047 0.000 3.263 324 V HA 0.270 4.380 4.120 -0.017 0.000 0.248 324 V C 1.602 177.718 176.094 0.037 0.000 1.145 324 V CA 1.016 63.308 62.300 -0.013 0.000 1.107 324 V CB 0.442 31.978 31.823 -0.478 0.000 0.797 324 V HN 0.594 nan 8.190 nan 0.000 0.467 325 G N 0.462 109.251 108.800 -0.019 0.000 2.194 325 G HA2 -0.184 3.766 3.960 -0.017 0.000 0.236 325 G HA3 -0.184 3.766 3.960 -0.017 0.000 0.236 325 G C 0.165 175.076 174.900 0.018 0.000 0.987 325 G CA 0.173 45.257 45.100 -0.027 0.000 0.635 325 G HN 0.418 nan 8.290 nan 0.000 0.520 326 K N 0.261 120.697 120.400 0.060 0.000 2.435 326 K HA 0.580 4.889 4.320 -0.017 0.000 0.251 326 K C -3.046 173.632 176.600 0.130 0.000 0.954 326 K CA -2.074 54.266 56.287 0.087 0.000 0.820 326 K CB 2.296 34.843 32.500 0.079 0.000 1.292 326 K HN -0.028 nan 8.250 nan 0.000 0.436 327 P HA 0.130 nan 4.420 nan 0.000 0.271 327 P C -1.952 175.169 177.300 -0.298 0.000 1.218 327 P CA -1.134 61.890 63.100 -0.125 0.000 0.780 327 P CB 0.127 31.674 31.700 -0.255 0.000 0.901 328 P HA -0.022 nan 4.420 nan 0.000 0.223 328 P C 0.161 176.839 177.300 -1.037 0.000 1.151 328 P CA 1.383 63.576 63.100 -1.511 0.000 0.787 328 P CB -0.120 30.160 31.700 -2.365 0.000 0.788 329 F N -0.904 118.882 119.950 -0.273 0.000 2.668 329 F HA 0.281 4.799 4.527 -0.015 0.000 0.301 329 F C 0.839 176.579 175.800 -0.099 0.000 1.106 329 F CA -1.103 56.811 58.000 -0.142 0.000 1.289 329 F CB -0.622 38.326 39.000 -0.086 0.000 1.006 329 F HN -0.159 nan 8.300 nan 0.000 0.535 330 E N 2.077 122.267 120.200 -0.016 0.000 2.417 330 E HA 0.457 4.796 4.350 -0.017 0.000 0.261 330 E C -0.292 176.321 176.600 0.023 0.000 1.000 330 E CA 0.040 56.441 56.400 0.002 0.000 0.919 330 E CB 0.519 30.210 29.700 -0.015 0.000 0.955 330 E HN 0.306 nan 8.360 nan 0.000 0.455 331 A N 4.348 127.189 122.820 0.035 0.000 2.594 331 A HA 0.313 4.623 4.320 -0.017 0.000 0.291 331 A C 0.158 177.762 177.584 0.033 0.000 1.105 331 A CA -0.804 51.254 52.037 0.036 0.000 0.694 331 A CB 1.215 20.244 19.000 0.047 0.000 1.291 331 A HN 0.728 nan 8.150 nan 0.000 0.410 332 N N 0.243 118.960 118.700 0.028 0.000 2.205 332 N HA -0.077 4.652 4.740 -0.017 0.000 0.186 332 N C 0.843 176.368 175.510 0.026 0.000 1.015 332 N CA 2.038 55.102 53.050 0.025 0.000 0.862 332 N CB -0.245 38.254 38.487 0.020 0.000 0.986 332 N HN 0.945 nan 8.380 nan 0.000 0.429 333 T N -5.917 108.655 114.554 0.029 0.000 2.864 333 T HA 0.479 4.818 4.350 -0.017 0.000 0.289 333 T C 1.410 176.132 174.700 0.038 0.000 1.082 333 T CA -0.335 61.782 62.100 0.028 0.000 1.009 333 T CB 0.177 69.057 68.868 0.020 0.000 1.234 333 T HN 0.153 nan 8.240 nan 0.000 0.526 334 Y N -0.099 120.222 120.300 0.035 0.000 2.114 334 Y HA -0.049 4.491 4.550 -0.017 0.000 0.284 334 Y C 2.781 178.724 175.900 0.070 0.000 1.143 334 Y CA 2.446 60.576 58.100 0.049 0.000 1.135 334 Y CB -1.366 37.113 38.460 0.032 0.000 0.980 334 Y HN 0.833 nan 8.280 nan 0.000 0.499 335 Q N 0.280 120.103 119.800 0.039 0.000 2.096 335 Q HA -0.193 4.136 4.340 -0.017 0.000 0.204 335 Q C 1.808 177.862 176.000 0.091 0.000 0.982 335 Q CA 2.313 58.141 55.803 0.042 0.000 0.850 335 Q CB -0.621 28.114 28.738 -0.005 0.000 0.901 335 Q HN 0.799 nan 8.270 nan 0.000 0.422 336 E N -1.141 119.098 120.200 0.066 0.000 2.051 336 E HA -0.137 4.202 4.350 -0.017 0.000 0.192 336 E C 1.920 178.570 176.600 0.084 0.000 0.991 336 E CA 1.637 58.077 56.400 0.067 0.000 0.799 336 E CB -0.104 29.623 29.700 0.047 0.000 0.748 336 E HN 0.388 nan 8.360 nan 0.000 0.449 337 T N 0.361 114.967 114.554 0.085 0.000 2.833 337 T HA -0.189 4.151 4.350 -0.017 0.000 0.269 337 T C 1.535 176.273 174.700 0.064 0.000 1.054 337 T CA 1.080 63.228 62.100 0.080 0.000 1.135 337 T CB -0.382 68.528 68.868 0.070 0.000 0.869 337 T HN 0.278 nan 8.240 nan 0.000 0.466 338 Y N 2.099 122.386 120.300 -0.022 0.000 2.145 338 Y HA -0.166 4.370 4.550 -0.023 0.000 0.286 338 Y C 2.333 178.201 175.900 -0.052 0.000 1.145 338 Y CA 1.418 59.490 58.100 -0.048 0.000 1.148 338 Y CB -0.097 38.339 38.460 -0.040 0.000 0.981 338 Y HN 0.035 nan 8.280 nan 0.000 0.507 339 K N -0.197 120.310 120.400 0.179 0.000 2.009 339 K HA -0.219 4.091 4.320 -0.017 0.000 0.210 339 K C 2.175 178.766 176.600 -0.015 0.000 1.049 339 K CA 1.699 58.038 56.287 0.087 0.000 0.929 339 K CB -0.209 32.347 32.500 0.095 0.000 0.714 339 K HN 0.268 nan 8.250 nan 0.000 0.440 340 R N 0.736 121.244 120.500 0.013 0.000 2.083 340 R HA -0.115 4.214 4.340 -0.017 0.000 0.237 340 R C 2.361 178.617 176.300 -0.073 0.000 1.137 340 R CA 1.374 57.509 56.100 0.059 0.000 0.951 340 R CB -0.735 29.664 30.300 0.165 0.000 0.851 340 R HN 0.295 nan 8.270 nan 0.000 0.434 341 I N 0.369 120.751 120.570 -0.314 0.000 2.315 341 I HA -0.232 3.928 4.170 -0.017 0.000 0.248 341 I C 2.661 178.508 176.117 -0.450 0.000 1.117 341 I CA 1.179 62.059 61.300 -0.700 0.000 1.404 341 I CB -0.308 37.335 38.000 -0.594 0.000 1.071 341 I HN 0.122 nan 8.210 nan 0.000 0.419 342 S N 0.753 116.228 115.700 -0.375 0.000 2.402 342 S HA -0.093 4.367 4.470 -0.017 0.000 0.229 342 S C 1.955 176.542 174.600 -0.022 0.000 1.021 342 S CA 1.231 59.264 58.200 -0.279 0.000 0.974 342 S CB -0.108 62.891 63.200 -0.336 0.000 0.800 342 S HN 0.375 nan 8.310 nan 0.000 0.484 343 R N 0.045 120.531 120.500 -0.023 0.000 2.362 343 R HA 0.302 4.632 4.340 -0.017 0.000 0.227 343 R C 0.106 176.456 176.300 0.084 0.000 0.905 343 R CA 0.336 56.449 56.100 0.020 0.000 1.067 343 R CB 0.546 30.843 30.300 -0.005 0.000 1.078 343 R HN 0.207 nan 8.270 nan 0.000 0.516 344 V N 2.173 122.171 119.914 0.140 0.000 5.820 344 V HA -0.253 3.856 4.120 -0.017 0.000 0.300 344 V C -0.520 175.758 176.094 0.307 0.000 0.585 344 V CA 1.277 63.792 62.300 0.358 0.000 0.629 344 V CB -1.863 30.229 31.823 0.449 0.000 0.291 344 V HN 0.455 nan 8.190 nan 0.000 0.887 345 E N 1.528 121.907 120.200 0.299 0.000 1.986 345 E HA 0.561 4.901 4.350 -0.017 0.000 0.264 345 E C -0.178 176.487 176.600 0.109 0.000 1.023 345 E CA -0.298 56.155 56.400 0.090 0.000 0.834 345 E CB 0.539 30.273 29.700 0.057 0.000 1.111 345 E HN 0.735 nan 8.360 nan 0.000 0.417 346 F N -0.520 119.335 119.950 -0.158 0.000 2.593 346 F HA 0.711 5.227 4.527 -0.018 0.000 0.320 346 F C -0.090 175.463 175.800 -0.412 0.000 1.060 346 F CA -1.104 56.618 58.000 -0.463 0.000 0.940 346 F CB 1.362 39.816 39.000 -0.910 0.000 1.268 346 F HN 0.018 nan 8.300 nan 0.000 0.475 347 T N -1.235 113.167 114.554 -0.253 0.000 2.916 347 T HA 0.697 5.036 4.350 -0.017 0.000 0.292 347 T C -1.254 173.321 174.700 -0.209 0.000 1.055 347 T CA -0.762 61.201 62.100 -0.229 0.000 1.009 347 T CB 1.654 70.454 68.868 -0.113 0.000 1.118 347 T HN 0.520 nan 8.240 nan 0.000 0.497 348 F N 1.511 121.501 119.950 0.068 0.000 2.443 348 F HA 0.555 5.072 4.527 -0.017 0.000 0.335 348 F C -1.972 173.730 175.800 -0.163 0.000 1.104 348 F CA -2.099 55.885 58.000 -0.027 0.000 1.013 348 F CB 1.286 40.248 39.000 -0.063 0.000 1.136 348 F HN 0.411 nan 8.300 nan 0.000 0.470 349 P HA 0.143 nan 4.420 nan 0.000 0.274 349 P C -0.044 177.011 177.300 -0.409 0.000 1.237 349 P CA -0.258 62.642 63.100 -0.334 0.000 0.793 349 P CB 0.807 32.120 31.700 -0.645 0.000 0.977 350 D N 0.232 120.494 120.400 -0.230 0.000 2.221 350 D HA -0.136 4.494 4.640 -0.017 0.000 0.204 350 D C 1.423 177.659 176.300 -0.107 0.000 0.982 350 D CA 1.240 55.173 54.000 -0.113 0.000 0.857 350 D CB -0.508 40.289 40.800 -0.004 0.000 0.934 350 D HN 0.528 nan 8.370 nan 0.000 0.475 351 F N -0.463 119.482 119.950 -0.007 0.000 2.748 351 F HA 0.117 4.634 4.527 -0.018 0.000 0.299 351 F C 0.656 176.433 175.800 -0.039 0.000 1.154 351 F CA -0.259 57.731 58.000 -0.017 0.000 1.446 351 F CB -0.725 38.268 39.000 -0.011 0.000 1.112 351 F HN -0.338 nan 8.300 nan 0.000 0.584 352 V N 3.233 122.958 119.914 -0.315 0.000 2.439 352 V HA 0.096 4.206 4.120 -0.017 0.000 0.271 352 V C 0.931 176.889 176.094 -0.226 0.000 1.040 352 V CA -0.312 61.841 62.300 -0.245 0.000 1.002 352 V CB -0.092 31.498 31.823 -0.390 0.000 1.000 352 V HN 0.491 nan 8.190 nan 0.000 0.477 353 T N 1.739 116.211 114.554 -0.137 0.000 2.813 353 T HA 0.331 4.671 4.350 -0.017 0.000 0.297 353 T C 1.442 176.002 174.700 -0.233 0.000 1.036 353 T CA 0.233 62.268 62.100 -0.107 0.000 1.044 353 T CB 1.035 69.924 68.868 0.034 0.000 0.993 353 T HN 0.804 nan 8.240 nan 0.000 0.535 354 E N 0.959 121.071 120.200 -0.146 0.000 2.110 354 E HA 0.021 4.361 4.350 -0.017 0.000 0.193 354 E C 2.385 178.871 176.600 -0.190 0.000 0.988 354 E CA 1.684 57.987 56.400 -0.163 0.000 0.804 354 E CB -1.600 28.057 29.700 -0.072 0.000 0.745 354 E HN 0.943 nan 8.360 nan 0.000 0.458 355 G N 0.406 109.128 108.800 -0.131 0.000 2.418 355 G HA2 0.017 3.967 3.960 -0.017 0.000 0.217 355 G HA3 0.017 3.967 3.960 -0.017 0.000 0.217 355 G C 2.046 176.615 174.900 -0.552 0.000 1.158 355 G CA 1.923 46.963 45.100 -0.100 0.000 0.771 355 G HN 0.918 nan 8.290 nan 0.000 0.545 356 A N 0.734 122.887 122.820 -1.111 0.000 1.930 356 A HA 0.033 4.343 4.320 -0.017 0.000 0.217 356 A C 2.438 179.546 177.584 -0.793 0.000 1.175 356 A CA 1.455 52.654 52.037 -1.398 0.000 0.627 356 A CB -0.334 17.919 19.000 -1.246 0.000 0.815 356 A HN 0.357 nan 8.150 nan 0.000 0.443 357 R N -0.564 119.497 120.500 -0.732 0.000 2.096 357 R HA -0.156 4.173 4.340 -0.017 0.000 0.235 357 R C 1.927 178.032 176.300 -0.325 0.000 1.127 357 R CA 1.600 57.199 56.100 -0.834 0.000 0.968 357 R CB -0.423 29.327 30.300 -0.916 0.000 0.861 357 R HN 0.705 nan 8.270 nan 0.000 0.440 358 D N 0.576 120.837 120.400 -0.231 0.000 2.144 358 D HA -0.150 4.479 4.640 -0.017 0.000 0.200 358 D C 1.812 178.096 176.300 -0.027 0.000 0.978 358 D CA 0.607 54.582 54.000 -0.042 0.000 0.833 358 D CB 0.117 40.949 40.800 0.054 0.000 0.961 358 D HN 0.051 nan 8.370 nan 0.000 0.470 359 L N 0.246 121.347 121.223 -0.203 0.000 2.044 359 L HA 0.059 4.389 4.340 -0.017 0.000 0.205 359 L C 2.091 178.835 176.870 -0.210 0.000 1.075 359 L CA 1.444 56.067 54.840 -0.362 0.000 0.747 359 L CB -0.611 41.030 42.059 -0.696 0.000 0.903 359 L HN 0.171 nan 8.230 nan 0.000 0.435 360 I N -0.758 119.689 120.570 -0.204 0.000 2.163 360 I HA -0.319 3.841 4.170 -0.017 0.000 0.243 360 I C 2.410 178.469 176.117 -0.096 0.000 1.085 360 I CA 1.522 62.731 61.300 -0.151 0.000 1.347 360 I CB -0.433 37.544 38.000 -0.040 0.000 1.044 360 I HN 0.245 nan 8.210 nan 0.000 0.408 361 S N 0.315 116.062 115.700 0.079 0.000 2.368 361 S HA -0.168 4.292 4.470 -0.017 0.000 0.225 361 S C 2.010 176.686 174.600 0.126 0.000 1.030 361 S CA 1.228 59.555 58.200 0.212 0.000 0.999 361 S CB -0.281 63.081 63.200 0.270 0.000 0.844 361 S HN 0.375 nan 8.310 nan 0.000 0.459 362 R N 0.467 121.008 120.500 0.069 0.000 2.152 362 R HA 0.060 4.389 4.340 -0.017 0.000 0.232 362 R C 1.964 178.296 176.300 0.053 0.000 1.117 362 R CA 0.878 57.021 56.100 0.072 0.000 0.981 362 R CB -0.308 30.036 30.300 0.073 0.000 0.870 362 R HN 0.376 nan 8.270 nan 0.000 0.451 363 L N 0.169 121.385 121.223 -0.012 0.000 2.202 363 L HA 0.029 4.358 4.340 -0.017 0.000 0.205 363 L C 1.042 177.883 176.870 -0.048 0.000 1.083 363 L CA 0.423 55.245 54.840 -0.030 0.000 0.790 363 L CB 0.045 42.043 42.059 -0.102 0.000 0.942 363 L HN 0.100 nan 8.230 nan 0.000 0.452 364 L N 1.712 122.835 121.223 -0.167 0.000 2.583 364 L HA 0.141 4.471 4.340 -0.017 0.000 0.239 364 L C -0.167 176.820 176.870 0.196 0.000 1.347 364 L CA -0.037 54.629 54.840 -0.291 0.000 1.246 364 L CB -0.517 41.181 42.059 -0.602 0.000 1.496 364 L HN 0.042 nan 8.230 nan 0.000 0.413 365 K N 0.228 120.816 120.400 0.313 0.000 2.183 365 K HA 0.124 4.434 4.320 -0.017 0.000 0.274 365 K C 0.968 177.819 176.600 0.419 0.000 1.009 365 K CA -0.483 56.000 56.287 0.327 0.000 0.888 365 K CB 1.611 34.242 32.500 0.217 0.000 1.078 365 K HN 0.199 nan 8.250 nan 0.000 0.459 366 H N 3.118 122.346 119.070 0.263 0.000 2.352 366 H HA -0.066 4.481 4.556 -0.015 0.000 0.299 366 H C -0.508 174.837 175.328 0.028 0.000 1.097 366 H CA 1.414 57.537 56.048 0.125 0.000 1.311 366 H CB 0.598 30.392 29.762 0.054 0.000 1.377 366 H HN 0.537 nan 8.280 nan 0.000 0.504 367 N N 1.679 120.519 118.700 0.233 0.000 2.422 367 N HA 0.085 4.814 4.740 -0.017 0.000 0.266 367 N C -1.930 173.628 175.510 0.080 0.000 1.007 367 N CA -1.314 51.818 53.050 0.137 0.000 0.941 367 N CB 1.791 40.376 38.487 0.162 0.000 1.115 367 N HN 0.150 nan 8.380 nan 0.000 0.492 368 P HA -0.111 nan 4.420 nan 0.000 0.216 368 P C 0.624 177.955 177.300 0.053 0.000 1.150 368 P CA 1.150 64.268 63.100 0.030 0.000 0.837 368 P CB 0.323 32.013 31.700 -0.017 0.000 0.786 369 S N -0.621 115.106 115.700 0.045 0.000 2.474 369 S HA -0.133 4.326 4.470 -0.017 0.000 0.235 369 S C 1.634 176.270 174.600 0.060 0.000 0.997 369 S CA 0.975 59.202 58.200 0.046 0.000 0.949 369 S CB -0.693 62.529 63.200 0.036 0.000 0.766 369 S HN 0.383 nan 8.310 nan 0.000 0.517 370 Q N 0.187 120.032 119.800 0.076 0.000 2.360 370 Q HA 0.176 4.506 4.340 -0.017 0.000 0.202 370 Q C 0.183 176.241 176.000 0.096 0.000 0.915 370 Q CA 0.020 55.873 55.803 0.084 0.000 0.943 370 Q CB 0.332 29.125 28.738 0.092 0.000 1.064 370 Q HN 0.412 nan 8.270 nan 0.000 0.511 371 R N 1.389 121.950 120.500 0.102 0.000 2.539 371 R HA 0.194 4.524 4.340 -0.017 0.000 0.275 371 R C -2.306 174.051 176.300 0.094 0.000 1.077 371 R CA -1.721 54.445 56.100 0.109 0.000 1.097 371 R CB -0.051 30.328 30.300 0.131 0.000 1.018 371 R HN -0.054 nan 8.270 nan 0.000 0.483 372 P HA -0.050 nan 4.420 nan 0.000 0.272 372 P C -0.556 176.798 177.300 0.091 0.000 1.248 372 P CA -0.176 62.977 63.100 0.089 0.000 0.799 372 P CB 0.500 32.255 31.700 0.090 0.000 0.997 373 M N 0.487 120.140 119.600 0.088 0.000 2.274 373 M HA 0.166 4.635 4.480 -0.017 0.000 0.344 373 M C 1.046 177.399 176.300 0.088 0.000 1.161 373 M CA 0.004 55.358 55.300 0.090 0.000 1.126 373 M CB 0.107 32.755 32.600 0.080 0.000 1.522 373 M HN 0.219 nan 8.290 nan 0.000 0.461 374 L N 1.598 122.873 121.223 0.087 0.000 2.129 374 L HA -0.240 4.089 4.340 -0.017 0.000 0.212 374 L C 2.246 179.153 176.870 0.062 0.000 1.087 374 L CA 1.504 56.378 54.840 0.057 0.000 0.757 374 L CB -0.543 41.521 42.059 0.009 0.000 0.896 374 L HN 0.742 nan 8.230 nan 0.000 0.434 375 R N 0.360 120.900 120.500 0.068 0.000 2.115 375 R HA -0.161 4.169 4.340 -0.017 0.000 0.230 375 R C 1.971 178.318 176.300 0.079 0.000 1.111 375 R CA 1.291 57.432 56.100 0.068 0.000 0.976 375 R CB -0.005 30.333 30.300 0.063 0.000 0.870 375 R HN 0.409 nan 8.270 nan 0.000 0.445 376 E N -0.276 119.977 120.200 0.088 0.000 2.152 376 E HA -0.109 4.231 4.350 -0.017 0.000 0.192 376 E C 1.924 178.611 176.600 0.144 0.000 0.983 376 E CA 1.052 57.516 56.400 0.107 0.000 0.818 376 E CB 0.206 29.968 29.700 0.104 0.000 0.758 376 E HN 0.127 nan 8.360 nan 0.000 0.467 377 V N 1.403 121.390 119.914 0.122 0.000 2.261 377 V HA -0.249 3.861 4.120 -0.017 0.000 0.246 377 V C 2.172 178.353 176.094 0.145 0.000 1.047 377 V CA 1.234 63.609 62.300 0.125 0.000 1.015 377 V CB -0.348 31.523 31.823 0.080 0.000 0.642 377 V HN 0.312 nan 8.190 nan 0.000 0.446 378 L N 0.754 122.042 121.223 0.108 0.000 2.129 378 L HA -0.199 4.130 4.340 -0.017 0.000 0.212 378 L C 2.373 179.304 176.870 0.102 0.000 1.087 378 L CA 2.407 57.304 54.840 0.094 0.000 0.757 378 L CB -1.317 40.785 42.059 0.071 0.000 0.896 378 L HN 0.730 nan 8.230 nan 0.000 0.434 379 E N -2.331 117.937 120.200 0.113 0.000 2.481 379 E HA -0.049 4.290 4.350 -0.017 0.000 0.198 379 E C 0.834 177.503 176.600 0.114 0.000 1.027 379 E CA -0.365 56.090 56.400 0.091 0.000 0.900 379 E CB -0.215 29.524 29.700 0.065 0.000 0.993 379 E HN 0.369 nan 8.360 nan 0.000 0.482 380 H N 2.319 121.436 119.070 0.079 0.000 3.034 380 H HA 0.016 4.562 4.556 -0.017 0.000 0.324 380 H C -1.601 173.792 175.328 0.109 0.000 1.015 380 H CA -0.970 55.141 56.048 0.105 0.000 1.429 380 H CB 1.369 31.219 29.762 0.147 0.000 1.429 380 H HN -0.038 nan 8.280 nan 0.000 0.585 381 P HA -0.176 nan 4.420 nan 0.000 0.216 381 P C 1.393 178.764 177.300 0.118 0.000 1.150 381 P CA 1.377 64.440 63.100 -0.062 0.000 0.843 381 P CB -0.170 31.448 31.700 -0.137 0.000 0.787 382 W N -0.060 121.333 121.300 0.155 0.000 2.409 382 W HA -0.100 4.549 4.660 -0.018 0.000 0.299 382 W C 1.862 178.480 176.519 0.165 0.000 1.203 382 W CA 1.000 58.470 57.345 0.208 0.000 1.298 382 W CB -0.529 29.102 29.460 0.285 0.000 1.127 382 W HN -0.256 nan 8.180 nan 0.000 0.528 383 I N 1.052 121.816 120.570 0.323 0.000 2.090 383 I HA -0.323 3.837 4.170 -0.017 0.000 0.236 383 I C 2.637 178.697 176.117 -0.095 0.000 1.064 383 I CA 2.488 63.807 61.300 0.031 0.000 1.324 383 I CB -1.904 36.209 38.000 0.188 0.000 1.044 383 I HN 0.151 nan 8.210 nan 0.000 0.399 384 T N 0.004 114.555 114.554 -0.005 0.000 2.803 384 T HA -0.136 4.203 4.350 -0.017 0.000 0.269 384 T C 1.947 176.592 174.700 -0.093 0.000 1.052 384 T CA 1.337 63.413 62.100 -0.039 0.000 1.136 384 T CB -0.616 68.249 68.868 -0.006 0.000 0.864 384 T HN 0.331 nan 8.240 nan 0.000 0.467 385 A N 2.057 124.805 122.820 -0.121 0.000 2.015 385 A HA 0.014 4.323 4.320 -0.017 0.000 0.219 385 A C 2.278 179.722 177.584 -0.233 0.000 1.163 385 A CA 1.233 53.181 52.037 -0.149 0.000 0.646 385 A CB -0.315 18.613 19.000 -0.119 0.000 0.806 385 A HN 0.599 nan 8.150 nan 0.000 0.448 386 N N -1.089 117.387 118.700 -0.372 0.000 2.181 386 N HA 0.066 4.796 4.740 -0.017 0.000 0.207 386 N C 0.029 175.347 175.510 -0.320 0.000 1.182 386 N CA 0.243 53.041 53.050 -0.420 0.000 0.893 386 N CB 0.610 38.643 38.487 -0.756 0.000 1.032 386 N HN 0.298 nan 8.380 nan 0.000 0.513 387 S N 0.532 116.084 115.700 -0.246 0.000 2.525 387 S HA 0.369 4.829 4.470 -0.017 0.000 0.278 387 S C 0.544 175.070 174.600 -0.124 0.000 1.234 387 S CA -0.349 57.749 58.200 -0.171 0.000 1.058 387 S CB 0.910 64.042 63.200 -0.114 0.000 0.983 387 S HN 0.062 nan 8.310 nan 0.000 0.495 388 S N 0.000 115.632 115.700 -0.114 0.000 2.498 388 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 388 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 388 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517