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 3cnv_1_B DATA FIRST_RESID 98 DATA SEQUENCE VRYRFLRLAP DEEGEXXXAE SRILECRRLR APAEIARALE LRAGETVVTI DATA SEQUENCE RRQLSXNHXP TVIDDLWLPG THFRGLTLEL LTASKAPLYG LFESEFGVSX DATA SEQUENCE VRADEKLRAV AASPEIAPLL GVEPGRPLLQ VDRISYTYGD RPXEVRRGLY DATA SEQUENCE LTDHYHYRNS LN 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 98 V HA 0.000 nan 4.120 nan 0.000 0.244 98 V C 0.000 176.025 176.094 -0.114 0.000 1.182 98 V CA 0.000 62.251 62.300 -0.081 0.000 1.235 98 V CB 0.000 31.781 31.823 -0.069 0.000 1.184 99 R N 0.312 120.687 120.500 -0.209 0.000 2.075 99 R HA 0.197 4.537 4.340 0.000 0.000 0.232 99 R C 0.001 176.136 176.300 -0.275 0.000 1.126 99 R CA 1.798 57.685 56.100 -0.355 0.000 0.963 99 R CB -0.233 29.669 30.300 -0.663 0.000 0.858 99 R HN 0.758 nan 8.270 nan 0.000 0.435 100 Y N -1.005 119.275 120.300 -0.033 0.000 2.446 100 Y HA 0.406 4.956 4.550 0.000 0.000 0.345 100 Y C 0.810 176.656 175.900 -0.090 0.000 0.984 100 Y CA -1.383 56.699 58.100 -0.030 0.000 1.058 100 Y CB 1.638 40.086 38.460 -0.021 0.000 1.220 100 Y HN -0.157 nan 8.280 nan 0.000 0.455 101 R N 0.834 121.359 120.500 0.042 0.000 2.062 101 R HA 0.229 4.569 4.340 0.000 0.000 0.218 101 R C 0.313 176.324 176.300 -0.481 0.000 1.161 101 R CA 1.506 57.378 56.100 -0.380 0.000 0.994 101 R CB -0.159 29.692 30.300 -0.747 0.000 0.888 101 R HN 0.647 nan 8.270 nan 0.000 0.442 102 F N -0.952 118.989 119.950 -0.016 0.000 2.831 102 F HA 0.362 4.889 4.527 0.000 0.000 0.334 102 F C -0.181 175.593 175.800 -0.043 0.000 1.071 102 F CA -0.975 57.006 58.000 -0.032 0.000 1.172 102 F CB -0.046 38.937 39.000 -0.028 0.000 1.054 102 F HN -0.090 nan 8.300 nan 0.000 0.572 103 L N 2.359 123.633 121.223 0.084 0.000 2.559 103 L HA 0.113 4.453 4.340 0.000 0.000 0.274 103 L C 1.122 177.850 176.870 -0.238 0.000 1.205 103 L CA 0.561 55.314 54.840 -0.144 0.000 0.907 103 L CB 0.346 42.077 42.059 -0.547 0.000 1.153 103 L HN 0.040 nan 8.230 nan 0.000 0.490 104 R N 4.733 125.072 120.500 -0.268 0.000 2.472 104 R HA 0.284 4.624 4.340 0.000 0.000 0.279 104 R C -0.366 175.762 176.300 -0.287 0.000 0.953 104 R CA -0.287 55.568 56.100 -0.409 0.000 1.088 104 R CB -0.182 29.497 30.300 -1.035 0.000 1.197 104 R HN 0.552 nan 8.270 nan 0.000 0.536 105 L N 1.833 122.939 121.223 -0.195 0.000 2.462 105 L HA 0.177 4.517 4.340 0.000 0.000 0.272 105 L C 0.187 177.014 176.870 -0.072 0.000 1.166 105 L CA 0.142 54.920 54.840 -0.103 0.000 0.880 105 L CB 0.588 42.527 42.059 -0.199 0.000 1.142 105 L HN 0.031 nan 8.230 nan 0.000 0.473 106 A N 7.334 130.079 122.820 -0.125 0.000 2.475 106 A HA 0.845 5.165 4.320 0.000 0.000 0.301 106 A C -2.634 174.784 177.584 -0.277 0.000 1.059 106 A CA -1.415 50.518 52.037 -0.174 0.000 0.710 106 A CB 2.024 20.851 19.000 -0.290 0.000 1.288 106 A HN 0.398 nan 8.150 nan 0.000 0.408 107 P HA 0.251 nan 4.420 nan 0.000 0.277 107 P C -0.436 176.756 177.300 -0.179 0.000 1.240 107 P CA -0.062 62.708 63.100 -0.550 0.000 0.798 107 P CB 1.088 32.523 31.700 -0.441 0.000 0.979 108 D N 0.132 120.444 120.400 -0.146 0.000 2.149 108 D HA -0.068 4.572 4.640 0.000 0.000 0.201 108 D C 1.120 177.424 176.300 0.007 0.000 0.972 108 D CA 1.378 55.418 54.000 0.067 0.000 0.835 108 D CB -0.301 40.535 40.800 0.059 0.000 0.966 108 D HN 0.600 nan 8.370 nan 0.000 0.476 109 E N 1.185 121.347 120.200 -0.063 0.000 2.373 109 E HA 0.199 4.549 4.350 0.000 0.000 0.263 109 E C -0.004 176.577 176.600 -0.032 0.000 1.073 109 E CA -0.510 55.863 56.400 -0.044 0.000 0.894 109 E CB 0.229 29.890 29.700 -0.066 0.000 1.008 109 E HN 0.032 nan 8.360 nan 0.000 0.420 110 E N -0.167 120.025 120.200 -0.014 0.000 2.534 110 E HA 0.383 4.733 4.350 0.000 0.000 0.264 110 E C 0.574 177.169 176.600 -0.008 0.000 0.981 110 E CA 2.255 58.653 56.400 -0.004 0.000 0.948 110 E CB 0.169 29.867 29.700 -0.002 0.000 0.934 110 E HN 1.267 nan 8.360 nan 0.000 0.459 111 G N 0.974 109.775 108.800 0.003 0.000 2.462 111 G HA2 0.274 4.234 3.960 0.000 0.000 0.685 111 G HA3 0.274 4.234 3.960 0.000 0.000 0.685 111 G C -0.077 174.832 174.900 0.014 0.000 1.295 111 G CA -0.384 44.719 45.100 0.006 0.000 0.941 111 G HN 0.752 nan 8.290 nan 0.000 0.554 117 E N 0.475 120.649 120.200 -0.044 0.000 2.183 117 E HA 0.794 5.144 4.350 0.000 0.000 0.271 117 E C -0.295 176.281 176.600 -0.040 0.000 0.919 117 E CA -0.180 56.203 56.400 -0.028 0.000 0.781 117 E CB 1.830 31.525 29.700 -0.009 0.000 1.140 117 E HN 1.677 nan 8.360 nan 0.000 0.402 118 S N 1.395 117.073 115.700 -0.036 0.000 2.509 118 S HA 0.723 5.193 4.470 0.000 0.000 0.297 118 S C -0.414 174.162 174.600 -0.041 0.000 1.118 118 S CA -0.638 57.532 58.200 -0.049 0.000 1.074 118 S CB 0.774 63.940 63.200 -0.058 0.000 1.038 118 S HN 0.581 nan 8.310 nan 0.000 0.498 119 R N 4.361 124.834 120.500 -0.045 0.000 2.538 119 R HA 0.451 4.791 4.340 0.000 0.000 0.292 119 R C -1.083 175.190 176.300 -0.045 0.000 1.008 119 R CA -0.658 55.420 56.100 -0.037 0.000 0.896 119 R CB 0.671 30.955 30.300 -0.028 0.000 1.187 119 R HN 0.569 nan 8.270 nan 0.000 0.440 120 I N 6.254 126.799 120.570 -0.042 0.000 2.471 120 I HA 0.001 4.171 4.170 0.000 0.000 0.286 120 I C 0.737 176.827 176.117 -0.044 0.000 1.079 120 I CA -0.025 61.246 61.300 -0.048 0.000 1.398 120 I CB 1.023 38.998 38.000 -0.041 0.000 1.403 120 I HN 0.731 nan 8.210 nan 0.000 0.530 121 L N 5.586 126.777 121.223 -0.053 0.000 2.362 121 L HA 0.244 4.584 4.340 0.000 0.000 0.204 121 L C 0.596 177.436 176.870 -0.050 0.000 1.060 121 L CA 1.136 55.947 54.840 -0.048 0.000 0.827 121 L CB -0.079 41.949 42.059 -0.052 0.000 1.027 121 L HN 0.605 nan 8.230 nan 0.000 0.474 122 E N -2.160 118.001 120.200 -0.067 0.000 2.372 122 E HA 0.465 4.815 4.350 0.000 0.000 0.279 122 E C -1.675 174.873 176.600 -0.086 0.000 0.946 122 E CA -0.500 55.857 56.400 -0.071 0.000 0.769 122 E CB 2.737 32.388 29.700 -0.082 0.000 1.230 122 E HN -0.066 nan 8.360 nan 0.000 0.442 123 C N 2.589 121.845 119.300 -0.072 0.000 2.871 123 C HA 0.726 5.186 4.460 0.000 0.000 0.378 123 C C -1.708 173.248 174.990 -0.057 0.000 1.052 123 C CA -0.292 58.682 59.018 -0.074 0.000 1.250 123 C CB 0.516 28.226 27.740 -0.050 0.000 1.689 123 C HN 0.920 nan 8.230 nan 0.000 0.506 124 R N 3.901 124.361 120.500 -0.067 0.000 2.774 124 R HA 0.573 4.913 4.340 0.000 0.000 0.279 124 R C -1.971 174.306 176.300 -0.038 0.000 1.022 124 R CA -0.946 55.130 56.100 -0.041 0.000 0.855 124 R CB 1.031 31.312 30.300 -0.032 0.000 1.279 124 R HN 0.691 nan 8.270 nan 0.000 0.485 125 R N 0.889 121.382 120.500 -0.012 0.000 2.460 125 R HA 0.630 4.970 4.340 0.000 0.000 0.303 125 R C -0.736 175.575 176.300 0.018 0.000 0.968 125 R CA -0.698 55.405 56.100 0.004 0.000 0.889 125 R CB 1.371 31.679 30.300 0.013 0.000 1.123 125 R HN 0.549 nan 8.270 nan 0.000 0.455 126 L N -1.548 119.696 121.223 0.036 0.000 2.600 126 L HA 0.593 4.933 4.340 0.000 0.000 0.257 126 L C -0.550 176.354 176.870 0.056 0.000 1.048 126 L CA -1.260 53.609 54.840 0.047 0.000 0.869 126 L CB 1.223 43.319 42.059 0.062 0.000 1.482 126 L HN 0.394 nan 8.230 nan 0.000 0.408 127 R N 1.240 121.768 120.500 0.046 0.000 2.489 127 R HA 0.607 4.947 4.340 0.000 0.000 0.287 127 R C -0.102 176.225 176.300 0.046 0.000 1.053 127 R CA 0.292 56.415 56.100 0.039 0.000 1.036 127 R CB 0.768 31.084 30.300 0.026 0.000 0.966 127 R HN 0.972 nan 8.270 nan 0.000 0.432 128 A N 6.809 129.650 122.820 0.034 0.000 2.520 128 A HA 0.207 4.527 4.320 0.000 0.000 0.245 128 A C -2.021 175.548 177.584 -0.024 0.000 1.072 128 A CA -1.057 50.988 52.037 0.013 0.000 0.761 128 A CB -0.121 18.872 19.000 -0.011 0.000 1.004 128 A HN 0.615 nan 8.150 nan 0.000 0.499 129 P HA 0.137 nan 4.420 nan 0.000 0.268 129 P C 0.992 178.226 177.300 -0.110 0.000 1.208 129 P CA 0.629 63.677 63.100 -0.086 0.000 0.777 129 P CB 0.673 32.288 31.700 -0.141 0.000 0.875 130 A N 3.329 126.099 122.820 -0.083 0.000 1.948 130 A HA -0.240 4.080 4.320 0.000 0.000 0.220 130 A C 1.893 179.416 177.584 -0.101 0.000 1.177 130 A CA 1.867 53.859 52.037 -0.075 0.000 0.636 130 A CB -1.013 17.954 19.000 -0.055 0.000 0.815 130 A HN 0.717 nan 8.150 nan 0.000 0.449 131 E N -0.109 120.011 120.200 -0.134 0.000 2.152 131 E HA -0.147 4.203 4.350 0.000 0.000 0.192 131 E C 1.808 178.283 176.600 -0.207 0.000 0.983 131 E CA 1.177 57.483 56.400 -0.157 0.000 0.818 131 E CB -0.431 29.167 29.700 -0.170 0.000 0.758 131 E HN 0.513 nan 8.360 nan 0.000 0.467 132 I N 2.087 122.489 120.570 -0.279 0.000 2.233 132 I HA -0.115 4.055 4.170 0.000 0.000 0.243 132 I C 2.744 178.751 176.117 -0.183 0.000 1.093 132 I CA 1.149 62.247 61.300 -0.336 0.000 1.380 132 I CB -1.473 36.208 38.000 -0.532 0.000 1.067 132 I HN 0.125 nan 8.210 nan 0.000 0.413 133 A N 0.794 123.536 122.820 -0.130 0.000 1.940 133 A HA -0.247 4.073 4.320 0.000 0.000 0.219 133 A C 2.549 180.095 177.584 -0.064 0.000 1.176 133 A CA 1.863 53.856 52.037 -0.073 0.000 0.631 133 A CB -0.675 18.295 19.000 -0.049 0.000 0.814 133 A HN 0.375 nan 8.150 nan 0.000 0.446 134 R N -0.646 119.809 120.500 -0.075 0.000 2.073 134 R HA 0.021 4.361 4.340 0.000 0.000 0.229 134 R C 2.266 178.534 176.300 -0.054 0.000 1.120 134 R CA 1.203 57.270 56.100 -0.055 0.000 0.967 134 R CB -0.345 29.921 30.300 -0.057 0.000 0.862 134 R HN 0.419 nan 8.270 nan 0.000 0.436 135 A N 0.721 123.490 122.820 -0.084 0.000 1.969 135 A HA -0.047 4.273 4.320 0.000 0.000 0.218 135 A C 1.893 179.427 177.584 -0.082 0.000 1.169 135 A CA 0.926 52.914 52.037 -0.082 0.000 0.635 135 A CB -0.182 18.744 19.000 -0.123 0.000 0.810 135 A HN 0.347 nan 8.150 nan 0.000 0.445 136 L N -1.073 120.101 121.223 -0.082 0.000 2.607 136 L HA 0.125 4.465 4.340 0.000 0.000 0.228 136 L C -0.148 176.699 176.870 -0.040 0.000 1.123 136 L CA 0.013 54.807 54.840 -0.075 0.000 0.890 136 L CB -0.269 41.751 42.059 -0.066 0.000 1.103 136 L HN 0.422 nan 8.230 nan 0.000 0.468 137 E N 1.036 121.223 120.200 -0.023 0.000 2.252 137 E HA -0.209 4.141 4.350 0.000 0.000 0.218 137 E C -0.497 176.104 176.600 0.001 0.000 1.253 137 E CA 0.149 56.548 56.400 -0.002 0.000 0.705 137 E CB -1.433 28.279 29.700 0.019 0.000 1.172 137 E HN 0.443 nan 8.360 nan 0.000 0.369 138 L N 0.009 121.228 121.223 -0.007 0.000 2.375 138 L HA 0.500 4.840 4.340 0.000 0.000 0.268 138 L C 1.170 178.042 176.870 0.003 0.000 1.058 138 L CA -0.983 53.859 54.840 0.004 0.000 0.803 138 L CB 0.889 42.949 42.059 0.002 0.000 1.212 138 L HN 0.053 nan 8.230 nan 0.000 0.451 139 R N 0.646 121.152 120.500 0.011 0.000 2.694 139 R HA 0.381 4.721 4.340 0.000 0.000 0.268 139 R C -0.079 176.223 176.300 0.004 0.000 1.061 139 R CA -0.501 55.605 56.100 0.008 0.000 1.133 139 R CB 0.468 30.776 30.300 0.014 0.000 1.020 139 R HN 0.724 nan 8.270 nan 0.000 0.475 140 A N 0.985 123.805 122.820 0.000 0.000 2.488 140 A HA 0.402 4.722 4.320 0.000 0.000 0.249 140 A C 1.225 178.811 177.584 0.003 0.000 1.083 140 A CA 0.631 52.666 52.037 -0.003 0.000 0.768 140 A CB -0.179 18.817 19.000 -0.005 0.000 1.017 140 A HN 0.910 nan 8.150 nan 0.000 0.496 141 G N 1.425 110.226 108.800 0.003 0.000 2.175 141 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 141 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 141 G C 0.068 174.977 174.900 0.015 0.000 0.982 141 G CA 0.331 45.436 45.100 0.008 0.000 0.641 141 G HN 0.867 nan 8.290 nan 0.000 0.527 142 E N 1.165 121.374 120.200 0.016 0.000 2.413 142 E HA 0.330 4.680 4.350 0.000 0.000 0.263 142 E C 0.293 176.912 176.600 0.032 0.000 1.015 142 E CA 0.436 56.852 56.400 0.026 0.000 0.916 142 E CB 0.452 30.169 29.700 0.030 0.000 0.947 142 E HN 0.163 nan 8.360 nan 0.000 0.440 143 T N 2.102 116.679 114.554 0.039 0.000 2.884 143 T HA 0.264 4.614 4.350 0.000 0.000 0.298 143 T C -0.145 174.588 174.700 0.056 0.000 0.998 143 T CA -0.594 61.533 62.100 0.045 0.000 1.124 143 T CB 0.534 69.426 68.868 0.040 0.000 0.931 143 T HN 0.311 nan 8.240 nan 0.000 0.531 144 V N 1.353 121.306 119.914 0.065 0.000 2.864 144 V HA 0.767 4.887 4.120 0.000 0.000 0.314 144 V C -0.235 175.882 176.094 0.039 0.000 1.073 144 V CA -1.063 61.280 62.300 0.072 0.000 0.956 144 V CB 1.711 33.615 31.823 0.135 0.000 1.023 144 V HN 0.551 nan 8.190 nan 0.000 0.435 145 V N 2.406 122.310 119.914 -0.017 0.000 2.498 145 V HA 0.529 4.649 4.120 0.000 0.000 0.279 145 V C 0.518 176.523 176.094 -0.149 0.000 1.048 145 V CA 0.288 62.537 62.300 -0.084 0.000 0.967 145 V CB 1.210 32.951 31.823 -0.137 0.000 0.988 145 V HN 1.120 nan 8.190 nan 0.000 0.473 146 T N 6.036 120.476 114.554 -0.190 0.000 2.841 146 T HA 0.751 5.101 4.350 0.000 0.000 0.283 146 T C -0.846 173.668 174.700 -0.309 0.000 1.000 146 T CA -0.320 61.556 62.100 -0.374 0.000 0.977 146 T CB 0.719 69.282 68.868 -0.509 0.000 0.979 146 T HN 0.446 nan 8.240 nan 0.000 0.446 147 I N 3.638 123.990 120.570 -0.364 0.000 2.498 147 I HA 0.541 4.712 4.170 0.000 0.000 0.290 147 I C -0.084 175.861 176.117 -0.286 0.000 1.032 147 I CA -0.996 60.153 61.300 -0.252 0.000 1.073 147 I CB 2.230 40.121 38.000 -0.182 0.000 1.251 147 I HN 0.411 nan 8.210 nan 0.000 0.426 148 R N 5.304 125.680 120.500 -0.208 0.000 2.532 148 R HA 0.790 5.130 4.340 0.000 0.000 0.295 148 R C -1.051 175.177 176.300 -0.120 0.000 0.968 148 R CA -0.628 55.369 56.100 -0.171 0.000 0.916 148 R CB 1.543 31.758 30.300 -0.142 0.000 1.124 148 R HN 0.786 nan 8.270 nan 0.000 0.463 149 R N 1.348 121.784 120.500 -0.107 0.000 2.707 149 R HA 0.255 4.595 4.340 0.000 0.000 0.272 149 R C -1.740 174.514 176.300 -0.076 0.000 1.011 149 R CA -0.940 55.108 56.100 -0.086 0.000 0.893 149 R CB 1.259 31.503 30.300 -0.093 0.000 1.233 149 R HN 0.523 nan 8.270 nan 0.000 0.464 150 Q N 2.492 122.251 119.800 -0.068 0.000 2.293 150 Q HA 0.438 4.778 4.340 0.000 0.000 0.261 150 Q C -1.129 174.822 176.000 -0.083 0.000 0.960 150 Q CA -0.782 54.980 55.803 -0.068 0.000 0.882 150 Q CB 1.266 29.974 28.738 -0.050 0.000 1.275 150 Q HN 0.696 nan 8.270 nan 0.000 0.445 151 L N 2.376 123.531 121.223 -0.113 0.000 2.309 151 L HA 0.509 4.849 4.340 0.000 0.000 0.282 151 L C -0.200 176.585 176.870 -0.142 0.000 1.036 151 L CA -0.421 54.338 54.840 -0.136 0.000 0.806 151 L CB 1.848 43.788 42.059 -0.199 0.000 1.220 151 L HN 0.660 nan 8.230 nan 0.000 0.429 158 T N -1.027 113.460 114.554 -0.112 0.000 2.989 158 T HA 0.255 4.605 4.350 0.000 0.000 0.250 158 T C 0.179 174.768 174.700 -0.186 0.000 0.981 158 T CA 0.253 62.257 62.100 -0.159 0.000 0.980 158 T CB 0.763 69.438 68.868 -0.323 0.000 1.133 158 T HN 0.244 nan 8.240 nan 0.000 0.489 159 V N 2.861 122.650 119.914 -0.209 0.000 2.686 159 V HA 0.513 4.633 4.120 0.000 0.000 0.306 159 V C -1.385 174.647 176.094 -0.102 0.000 1.065 159 V CA -1.034 61.131 62.300 -0.224 0.000 0.894 159 V CB 2.423 33.975 31.823 -0.452 0.000 1.004 159 V HN 0.229 nan 8.190 nan 0.000 0.424 160 I N 3.398 123.954 120.570 -0.023 0.000 2.362 160 I HA 0.520 4.690 4.170 0.000 0.000 0.289 160 I C -0.629 175.499 176.117 0.019 0.000 0.994 160 I CA -0.312 60.980 61.300 -0.013 0.000 1.158 160 I CB 1.654 39.653 38.000 -0.001 0.000 1.315 160 I HN 0.560 nan 8.210 nan 0.000 0.451 161 D N 5.125 125.515 120.400 -0.017 0.000 2.278 161 D HA 0.365 5.005 4.640 0.000 0.000 0.245 161 D C -0.782 175.470 176.300 -0.081 0.000 1.052 161 D CA -0.264 53.732 54.000 -0.006 0.000 0.834 161 D CB 2.316 43.103 40.800 -0.022 0.000 1.194 161 D HN 0.320 nan 8.370 nan 0.000 0.481 162 D N 1.825 122.165 120.400 -0.100 0.000 2.308 162 D HA 0.422 5.062 4.640 0.000 0.000 0.242 162 D C -0.461 175.582 176.300 -0.430 0.000 1.059 162 D CA -0.391 53.405 54.000 -0.340 0.000 0.830 162 D CB 1.811 42.401 40.800 -0.351 0.000 1.161 162 D HN 0.088 nan 8.370 nan 0.000 0.494 163 L N 2.023 122.900 121.223 -0.577 0.000 2.362 163 L HA 0.526 4.866 4.340 0.000 0.000 0.271 163 L C -0.712 175.844 176.870 -0.524 0.000 1.002 163 L CA -0.693 53.947 54.840 -0.333 0.000 0.818 163 L CB 1.894 43.836 42.059 -0.194 0.000 1.298 163 L HN 0.223 nan 8.230 nan 0.000 0.420 164 W N 4.877 126.106 121.300 -0.118 0.000 2.683 164 W HA 0.657 5.317 4.660 -0.000 0.000 0.329 164 W C -1.190 175.201 176.519 -0.213 0.000 1.037 164 W CA -0.599 56.661 57.345 -0.141 0.000 1.232 164 W CB 1.831 31.233 29.460 -0.097 0.000 1.390 164 W HN 0.245 nan 8.180 nan 0.000 0.465 165 L N 4.396 125.557 121.223 -0.103 0.000 2.362 165 L HA 0.458 4.798 4.340 0.000 0.000 0.271 165 L C -2.141 174.692 176.870 -0.061 0.000 1.002 165 L CA -2.449 52.223 54.840 -0.280 0.000 0.818 165 L CB 2.114 43.650 42.059 -0.872 0.000 1.298 165 L HN -0.003 nan 8.230 nan 0.000 0.420 166 P HA -0.023 nan 4.420 nan 0.000 0.262 166 P C 0.722 178.141 177.300 0.198 0.000 1.199 166 P CA 0.202 63.372 63.100 0.117 0.000 0.763 166 P CB 0.850 32.605 31.700 0.091 0.000 0.790 167 G N 3.507 112.384 108.800 0.128 0.000 2.422 167 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 167 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 167 G C 1.432 176.409 174.900 0.128 0.000 1.146 167 G CA 1.348 46.517 45.100 0.114 0.000 0.769 167 G HN 0.534 nan 8.290 nan 0.000 0.547 168 T N -0.887 113.752 114.554 0.141 0.000 2.635 168 T HA -0.249 4.101 4.350 0.000 0.000 0.267 168 T C 2.067 176.779 174.700 0.021 0.000 1.040 168 T CA 1.831 63.987 62.100 0.094 0.000 1.156 168 T CB -0.585 68.368 68.868 0.141 0.000 0.863 168 T HN 0.395 nan 8.240 nan 0.000 0.430 169 H N -0.312 118.722 119.070 -0.060 0.000 2.551 169 H HA 0.372 4.928 4.556 0.000 0.000 0.266 169 H C 0.245 175.253 175.328 -0.534 0.000 0.977 169 H CA -0.041 55.843 56.048 -0.273 0.000 1.163 169 H CB -0.100 29.419 29.762 -0.405 0.000 1.381 169 H HN 0.461 nan 8.280 nan 0.000 0.581 170 F N -1.131 118.802 119.950 -0.027 0.000 2.815 170 F HA 0.293 4.820 4.527 0.000 0.000 0.335 170 F C 1.435 177.167 175.800 -0.112 0.000 1.179 170 F CA -0.356 57.472 58.000 -0.286 0.000 1.204 170 F CB 0.398 39.113 39.000 -0.474 0.000 1.050 170 F HN -0.116 nan 8.300 nan 0.000 0.510 171 R N 0.233 120.808 120.500 0.124 0.000 2.103 171 R HA -0.145 4.195 4.340 0.000 0.000 0.242 171 R C 2.263 178.674 176.300 0.184 0.000 1.142 171 R CA 1.566 57.742 56.100 0.127 0.000 0.960 171 R CB -0.669 29.684 30.300 0.088 0.000 0.858 171 R HN 0.417 nan 8.270 nan 0.000 0.439 172 G N 0.351 109.349 108.800 0.329 0.000 2.848 172 G HA2 -0.045 3.915 3.960 0.000 0.000 0.208 172 G HA3 -0.045 3.915 3.960 0.000 0.000 0.208 172 G C 0.118 175.277 174.900 0.432 0.000 1.152 172 G CA -0.339 44.970 45.100 0.348 0.000 0.789 172 G HN 0.027 nan 8.290 nan 0.000 0.531 173 L N 3.386 124.836 121.223 0.379 0.000 2.407 173 L HA 0.391 4.731 4.340 0.000 0.000 0.282 173 L C 0.704 177.672 176.870 0.165 0.000 1.110 173 L CA -0.219 54.799 54.840 0.296 0.000 0.863 173 L CB -0.021 42.038 42.059 0.001 0.000 1.207 173 L HN 0.125 nan 8.230 nan 0.000 0.454 174 T N 0.980 115.634 114.554 0.168 0.000 2.940 174 T HA 0.339 4.689 4.350 0.000 0.000 0.288 174 T C 0.860 175.603 174.700 0.072 0.000 1.045 174 T CA -0.766 61.390 62.100 0.094 0.000 1.018 174 T CB 1.118 70.036 68.868 0.083 0.000 1.151 174 T HN 0.381 nan 8.240 nan 0.000 0.529 175 L N 0.687 121.935 121.223 0.041 0.000 2.046 175 L HA 0.052 4.392 4.340 0.000 0.000 0.208 175 L C 2.623 179.511 176.870 0.030 0.000 1.077 175 L CA 2.181 57.035 54.840 0.024 0.000 0.747 175 L CB -0.958 41.107 42.059 0.009 0.000 0.896 175 L HN 0.979 nan 8.230 nan 0.000 0.432 176 E N -0.809 119.412 120.200 0.035 0.000 2.106 176 E HA -0.257 4.093 4.350 0.000 0.000 0.192 176 E C 2.168 178.793 176.600 0.041 0.000 0.984 176 E CA 1.354 57.773 56.400 0.031 0.000 0.806 176 E CB -0.262 29.455 29.700 0.028 0.000 0.750 176 E HN 0.464 nan 8.360 nan 0.000 0.458 177 L N 0.972 122.234 121.223 0.064 0.000 2.027 177 L HA -0.108 4.232 4.340 0.000 0.000 0.206 177 L C 2.305 179.221 176.870 0.077 0.000 1.074 177 L CA 1.454 56.344 54.840 0.084 0.000 0.745 177 L CB -0.381 41.766 42.059 0.146 0.000 0.898 177 L HN 0.220 nan 8.230 nan 0.000 0.433 178 L N -0.942 120.327 121.223 0.076 0.000 2.046 178 L HA -0.204 4.136 4.340 0.000 0.000 0.208 178 L C 2.375 179.257 176.870 0.019 0.000 1.077 178 L CA 1.912 56.782 54.840 0.049 0.000 0.747 178 L CB -1.068 41.010 42.059 0.033 0.000 0.896 178 L HN 0.506 nan 8.230 nan 0.000 0.432 179 T N -3.944 110.620 114.554 0.015 0.000 3.067 179 T HA 0.159 4.509 4.350 0.000 0.000 0.257 179 T C 1.681 176.384 174.700 0.005 0.000 1.105 179 T CA 0.535 62.637 62.100 0.003 0.000 1.104 179 T CB 0.139 69.007 68.868 0.001 0.000 0.925 179 T HN 0.250 nan 8.240 nan 0.000 0.498 180 A N 1.328 124.155 122.820 0.012 0.000 2.081 180 A HA 0.376 4.696 4.320 0.000 0.000 0.214 180 A C 1.570 179.158 177.584 0.007 0.000 1.158 180 A CA 0.252 52.294 52.037 0.009 0.000 0.724 180 A CB -0.465 18.543 19.000 0.013 0.000 0.826 180 A HN 0.482 nan 8.150 nan 0.000 0.463 181 S N -0.432 115.275 115.700 0.012 0.000 2.533 181 S HA 0.202 4.672 4.470 0.000 0.000 0.282 181 S C 0.746 175.342 174.600 -0.007 0.000 1.304 181 S CA -0.128 58.076 58.200 0.007 0.000 1.063 181 S CB 0.848 64.059 63.200 0.019 0.000 0.881 181 S HN 0.360 nan 8.310 nan 0.000 0.493 182 K N 3.468 123.863 120.400 -0.009 0.000 2.404 182 K HA 0.391 4.711 4.320 0.000 0.000 0.194 182 K C 0.423 177.008 176.600 -0.024 0.000 1.023 182 K CA 0.260 56.537 56.287 -0.016 0.000 1.094 182 K CB 0.101 32.593 32.500 -0.014 0.000 0.841 182 K HN 0.668 nan 8.250 nan 0.000 0.523 183 A N 1.700 124.505 122.820 -0.025 0.000 2.316 183 A HA 0.464 4.784 4.320 0.000 0.000 0.284 183 A C -2.373 175.176 177.584 -0.058 0.000 1.115 183 A CA -1.496 50.520 52.037 -0.035 0.000 0.812 183 A CB -0.045 18.941 19.000 -0.023 0.000 1.064 183 A HN 0.108 nan 8.150 nan 0.000 0.489 184 P HA 0.041 nan 4.420 nan 0.000 0.265 184 P C 0.896 178.089 177.300 -0.179 0.000 1.187 184 P CA -0.071 62.981 63.100 -0.079 0.000 0.766 184 P CB 0.351 32.037 31.700 -0.024 0.000 0.820 185 L N 1.730 122.766 121.223 -0.312 0.000 2.013 185 L HA -0.279 4.061 4.340 0.000 0.000 0.212 185 L C 2.003 178.266 176.870 -1.012 0.000 1.073 185 L CA 1.859 56.290 54.840 -0.683 0.000 0.753 185 L CB -0.806 40.802 42.059 -0.751 0.000 0.890 185 L HN 0.452 nan 8.230 nan 0.000 0.432 186 Y N -0.014 119.996 120.300 -0.484 0.000 2.333 186 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 186 Y C 2.504 178.334 175.900 -0.117 0.000 1.144 186 Y CA 1.119 59.063 58.100 -0.259 0.000 1.228 186 Y CB -1.162 37.257 38.460 -0.068 0.000 0.985 186 Y HN 0.129 nan 8.280 nan 0.000 0.542 187 G N -0.418 108.386 108.800 0.007 0.000 2.402 187 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 187 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 187 G C 1.667 176.600 174.900 0.055 0.000 1.162 187 G CA 0.889 46.008 45.100 0.032 0.000 0.777 187 G HN 0.361 nan 8.290 nan 0.000 0.539 188 L N -0.162 121.055 121.223 -0.010 0.000 2.046 188 L HA 0.105 4.445 4.340 0.000 0.000 0.208 188 L C 2.497 179.619 176.870 0.420 0.000 1.077 188 L CA 1.518 56.434 54.840 0.127 0.000 0.747 188 L CB -0.563 41.547 42.059 0.085 0.000 0.896 188 L HN 0.150 nan 8.230 nan 0.000 0.432 189 F N 0.435 120.609 119.950 0.372 0.000 2.134 189 F HA -0.154 4.373 4.527 0.000 0.000 0.299 189 F C 2.510 178.558 175.800 0.413 0.000 1.097 189 F CA 1.200 59.522 58.000 0.535 0.000 1.264 189 F CB -1.241 38.041 39.000 0.468 0.000 1.001 189 F HN 0.246 nan 8.300 nan 0.000 0.479 190 E N 0.110 120.580 120.200 0.452 0.000 2.017 190 E HA -0.188 4.162 4.350 0.000 0.000 0.193 190 E C 2.369 179.089 176.600 0.200 0.000 0.997 190 E CA 1.988 58.559 56.400 0.285 0.000 0.804 190 E CB -0.289 29.528 29.700 0.194 0.000 0.757 190 E HN 0.411 nan 8.360 nan 0.000 0.448 191 S N 0.273 116.065 115.700 0.153 0.000 2.406 191 S HA -0.016 4.454 4.470 0.000 0.000 0.224 191 S C 1.815 176.419 174.600 0.006 0.000 1.030 191 S CA 0.505 58.746 58.200 0.067 0.000 0.958 191 S CB 0.147 63.371 63.200 0.040 0.000 0.811 191 S HN 0.056 nan 8.310 nan 0.000 0.489 192 E N 0.154 120.345 120.200 -0.016 0.000 2.276 192 E HA 0.257 4.607 4.350 0.000 0.000 0.193 192 E C 0.491 176.767 176.600 -0.541 0.000 0.983 192 E CA 0.521 56.724 56.400 -0.329 0.000 0.861 192 E CB 0.033 29.414 29.700 -0.533 0.000 0.817 192 E HN 0.698 nan 8.360 nan 0.000 0.485 193 F N -0.921 119.100 119.950 0.117 0.000 2.746 193 F HA 0.308 4.835 4.527 0.000 0.000 0.320 193 F C 1.363 177.167 175.800 0.007 0.000 1.097 193 F CA 0.289 58.298 58.000 0.017 0.000 1.195 193 F CB 0.918 39.875 39.000 -0.071 0.000 1.056 193 F HN 0.005 nan 8.300 nan 0.000 0.562 194 G N 1.444 110.356 108.800 0.187 0.000 2.179 194 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 194 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 194 G C -0.202 174.816 174.900 0.197 0.000 1.010 194 G CA 0.309 45.499 45.100 0.150 0.000 0.736 194 G HN 0.183 nan 8.290 nan 0.000 0.513 195 V N 0.657 120.734 119.914 0.271 0.000 2.328 195 V HA 0.729 4.849 4.120 0.000 0.000 0.278 195 V C 0.529 176.825 176.094 0.337 0.000 1.021 195 V CA 0.299 62.775 62.300 0.293 0.000 0.838 195 V CB 1.331 33.333 31.823 0.298 0.000 0.999 195 V HN 0.478 nan 8.190 nan 0.000 0.447 199 R N 0.365 120.980 120.500 0.192 0.000 2.664 199 R HA 0.735 5.075 4.340 0.000 0.000 0.260 199 R C -1.675 174.697 176.300 0.120 0.000 1.062 199 R CA 0.324 56.530 56.100 0.176 0.000 0.902 199 R CB 1.963 32.293 30.300 0.049 0.000 1.258 199 R HN 0.538 nan 8.270 nan 0.000 0.465 200 A N 2.630 125.345 122.820 -0.176 0.000 2.393 200 A HA 0.542 4.862 4.320 0.000 0.000 0.306 200 A C -1.639 175.856 177.584 -0.149 0.000 1.050 200 A CA -0.774 51.026 52.037 -0.394 0.000 0.724 200 A CB 1.582 19.820 19.000 -1.271 0.000 1.248 200 A HN 0.647 nan 8.150 nan 0.000 0.424 201 D N 1.797 122.195 120.400 -0.004 0.000 2.278 201 D HA 0.514 5.154 4.640 0.000 0.000 0.245 201 D C -0.479 175.808 176.300 -0.022 0.000 1.052 201 D CA 0.135 54.140 54.000 0.008 0.000 0.834 201 D CB 1.750 42.597 40.800 0.077 0.000 1.194 201 D HN 0.616 nan 8.370 nan 0.000 0.481 202 E N 1.002 121.181 120.200 -0.034 0.000 2.336 202 E HA 0.494 4.844 4.350 0.000 0.000 0.267 202 E C -0.658 175.910 176.600 -0.053 0.000 0.906 202 E CA -0.912 55.464 56.400 -0.041 0.000 0.781 202 E CB 2.537 32.219 29.700 -0.031 0.000 1.261 202 E HN 0.048 nan 8.360 nan 0.000 0.436 203 K N 1.810 122.170 120.400 -0.068 0.000 2.502 203 K HA 0.423 4.743 4.320 0.000 0.000 0.254 203 K C -1.449 175.081 176.600 -0.117 0.000 0.947 203 K CA -0.658 55.580 56.287 -0.082 0.000 0.834 203 K CB 1.215 33.678 32.500 -0.061 0.000 1.112 203 K HN 0.131 nan 8.250 nan 0.000 0.427 204 L N 3.612 124.743 121.223 -0.154 0.000 2.329 204 L HA 0.586 4.926 4.340 0.000 0.000 0.279 204 L C -0.287 176.491 176.870 -0.153 0.000 1.014 204 L CA -0.362 54.355 54.840 -0.205 0.000 0.814 204 L CB 1.435 43.295 42.059 -0.332 0.000 1.257 204 L HN 0.614 nan 8.230 nan 0.000 0.424 205 R N 1.913 122.331 120.500 -0.138 0.000 2.710 205 R HA 0.950 5.290 4.340 0.000 0.000 0.270 205 R C -1.444 174.806 176.300 -0.084 0.000 1.021 205 R CA -1.086 54.957 56.100 -0.095 0.000 0.889 205 R CB 1.560 31.818 30.300 -0.069 0.000 1.243 205 R HN 0.535 nan 8.270 nan 0.000 0.464 206 A N 1.363 124.147 122.820 -0.060 0.000 2.290 206 A HA 0.650 4.970 4.320 0.000 0.000 0.310 206 A C 0.076 177.643 177.584 -0.028 0.000 1.202 206 A CA -0.557 51.455 52.037 -0.041 0.000 0.837 206 A CB 0.966 19.947 19.000 -0.031 0.000 1.139 206 A HN 0.751 nan 8.150 nan 0.000 0.509 207 V N -0.810 119.093 119.914 -0.018 0.000 3.130 207 V HA 0.926 5.046 4.120 0.000 0.000 0.310 207 V C 0.141 176.235 176.094 -0.001 0.000 1.158 207 V CA -0.605 61.690 62.300 -0.010 0.000 1.029 207 V CB 1.308 33.126 31.823 -0.008 0.000 1.057 207 V HN 1.686 nan 8.190 nan 0.000 0.436 208 A N 2.018 124.839 122.820 0.001 0.000 2.409 208 A HA 0.796 5.116 4.320 0.000 0.000 0.262 208 A C 0.753 178.343 177.584 0.011 0.000 1.113 208 A CA 0.121 52.161 52.037 0.005 0.000 0.790 208 A CB 0.128 19.130 19.000 0.003 0.000 1.046 208 A HN 2.349 nan 8.150 nan 0.000 0.496 209 A N 3.226 126.054 122.820 0.014 0.000 2.545 209 A HA 0.463 4.783 4.320 0.000 0.000 0.253 209 A C 1.044 178.637 177.584 0.015 0.000 1.074 209 A CA 0.462 52.509 52.037 0.018 0.000 0.760 209 A CB -0.546 18.465 19.000 0.019 0.000 1.005 209 A HN 1.794 nan 8.150 nan 0.000 0.506 210 S N 2.976 118.686 115.700 0.016 0.000 2.614 210 S HA 0.430 4.900 4.470 0.000 0.000 0.265 210 S C -1.864 172.744 174.600 0.013 0.000 1.303 210 S CA -0.937 57.272 58.200 0.014 0.000 1.000 210 S CB 0.606 63.816 63.200 0.017 0.000 0.935 210 S HN 0.438 nan 8.310 nan 0.000 0.551 211 P HA -0.094 nan 4.420 nan 0.000 0.219 211 P C 1.315 178.620 177.300 0.010 0.000 1.146 211 P CA 1.253 64.359 63.100 0.010 0.000 0.808 211 P CB 0.036 31.741 31.700 0.008 0.000 0.779 212 E N -0.465 119.741 120.200 0.011 0.000 2.072 212 E HA -0.117 4.233 4.350 0.000 0.000 0.190 212 E C 1.756 178.362 176.600 0.009 0.000 0.982 212 E CA 0.898 57.304 56.400 0.010 0.000 0.803 212 E CB -0.250 29.456 29.700 0.011 0.000 0.755 212 E HN 0.002 nan 8.360 nan 0.000 0.453 213 I N 1.341 121.919 120.570 0.013 0.000 2.406 213 I HA -0.074 4.096 4.170 0.000 0.000 0.249 213 I C 2.588 178.713 176.117 0.014 0.000 1.122 213 I CA 1.012 62.320 61.300 0.014 0.000 1.431 213 I CB -1.377 36.636 38.000 0.022 0.000 1.087 213 I HN 0.181 nan 8.210 nan 0.000 0.424 214 A N 2.320 125.148 122.820 0.014 0.000 1.873 214 A HA -0.154 4.166 4.320 0.000 0.000 0.218 214 A C 0.030 177.622 177.584 0.013 0.000 1.193 214 A CA 2.011 54.057 52.037 0.015 0.000 0.629 214 A CB -2.181 16.828 19.000 0.014 0.000 0.826 214 A HN 0.295 nan 8.150 nan 0.000 0.447 215 P HA -0.113 nan 4.420 nan 0.000 0.218 215 P C 1.194 178.498 177.300 0.007 0.000 1.148 215 P CA 0.931 64.036 63.100 0.009 0.000 0.822 215 P CB -0.225 31.479 31.700 0.006 0.000 0.784 216 L N -1.935 119.291 121.223 0.005 0.000 2.478 216 L HA 0.036 4.376 4.340 0.000 0.000 0.223 216 L C 1.979 178.850 176.870 0.001 0.000 1.140 216 L CA 0.662 55.502 54.840 -0.000 0.000 0.842 216 L CB -0.481 41.575 42.059 -0.005 0.000 0.953 216 L HN -0.060 nan 8.230 nan 0.000 0.452 217 L N -0.783 120.445 121.223 0.008 0.000 2.858 217 L HA 0.332 4.672 4.340 0.000 0.000 0.251 217 L C 1.192 178.075 176.870 0.022 0.000 1.149 217 L CA 0.116 54.964 54.840 0.012 0.000 0.955 217 L CB 0.408 42.477 42.059 0.017 0.000 1.289 217 L HN 0.309 nan 8.230 nan 0.000 0.542 218 G N 1.565 110.377 108.800 0.020 0.000 2.221 218 G HA2 -0.235 3.725 3.960 0.000 0.000 0.265 218 G HA3 -0.235 3.725 3.960 0.000 0.000 0.265 218 G C 0.085 175.001 174.900 0.027 0.000 1.041 218 G CA 0.434 45.549 45.100 0.024 0.000 0.807 218 G HN 0.283 nan 8.290 nan 0.000 0.502 219 V N -3.531 116.396 119.914 0.023 0.000 3.158 219 V HA 0.955 5.075 4.120 0.000 0.000 0.315 219 V C 0.383 176.487 176.094 0.017 0.000 1.148 219 V CA -0.733 61.580 62.300 0.022 0.000 1.042 219 V CB 2.056 33.892 31.823 0.022 0.000 1.101 219 V HN 0.602 nan 8.190 nan 0.000 0.448 220 E N 0.969 121.179 120.200 0.016 0.000 2.319 220 E HA 0.456 4.806 4.350 0.000 0.000 0.268 220 E C -2.833 173.774 176.600 0.012 0.000 1.050 220 E CA -2.405 54.003 56.400 0.013 0.000 0.878 220 E CB 0.728 30.435 29.700 0.012 0.000 1.066 220 E HN 0.534 nan 8.360 nan 0.000 0.406 221 P HA 0.077 nan 4.420 nan 0.000 0.261 221 P C 0.627 177.933 177.300 0.009 0.000 1.183 221 P CA 1.574 64.680 63.100 0.010 0.000 0.761 221 P CB 0.299 32.004 31.700 0.009 0.000 0.785 222 G N 2.167 110.972 108.800 0.009 0.000 2.238 222 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 222 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 222 G C 0.386 175.290 174.900 0.007 0.000 0.996 222 G CA -0.237 44.868 45.100 0.007 0.000 0.632 222 G HN 0.723 nan 8.290 nan 0.000 0.503 223 R N 2.135 122.641 120.500 0.010 0.000 2.585 223 R HA 0.428 4.768 4.340 0.000 0.000 0.275 223 R C -2.364 173.943 176.300 0.011 0.000 1.018 223 R CA -0.948 55.158 56.100 0.010 0.000 1.072 223 R CB 0.070 30.377 30.300 0.012 0.000 0.953 223 R HN 0.152 nan 8.270 nan 0.000 0.419 224 P HA 0.054 nan 4.420 nan 0.000 0.267 224 P C -0.965 176.346 177.300 0.019 0.000 1.209 224 P CA 0.388 63.494 63.100 0.009 0.000 0.763 224 P CB 0.535 32.238 31.700 0.005 0.000 0.816 225 L N 3.192 124.428 121.223 0.021 0.000 2.354 225 L HA 0.495 4.835 4.340 0.000 0.000 0.269 225 L C -0.076 176.805 176.870 0.019 0.000 1.005 225 L CA -1.328 53.535 54.840 0.038 0.000 0.819 225 L CB 1.780 43.868 42.059 0.048 0.000 1.311 225 L HN 0.176 nan 8.230 nan 0.000 0.423 226 L N 2.575 123.815 121.223 0.028 0.000 2.278 226 L HA 0.273 4.613 4.340 0.000 0.000 0.287 226 L C -0.020 176.781 176.870 -0.115 0.000 1.072 226 L CA 0.397 55.203 54.840 -0.056 0.000 0.819 226 L CB 0.962 42.981 42.059 -0.067 0.000 1.176 226 L HN 0.606 nan 8.230 nan 0.000 0.435 227 Q N 4.105 123.834 119.800 -0.118 0.000 2.296 227 Q HA 0.481 4.821 4.340 0.000 0.000 0.257 227 Q C -1.528 174.354 176.000 -0.196 0.000 0.942 227 Q CA -0.610 55.123 55.803 -0.117 0.000 0.939 227 Q CB 1.167 29.872 28.738 -0.055 0.000 1.198 227 Q HN 0.618 nan 8.270 nan 0.000 0.429 228 V N 5.038 124.812 119.914 -0.233 0.000 2.326 228 V HA 0.244 4.364 4.120 0.000 0.000 0.281 228 V C -0.717 175.336 176.094 -0.067 0.000 1.015 228 V CA -0.801 61.373 62.300 -0.210 0.000 0.823 228 V CB 1.405 33.041 31.823 -0.311 0.000 1.009 228 V HN 0.791 nan 8.190 nan 0.000 0.436 229 D N 4.784 125.153 120.400 -0.053 0.000 2.317 229 D HA 0.359 4.999 4.640 0.000 0.000 0.234 229 D C -0.062 176.230 176.300 -0.012 0.000 1.112 229 D CA -0.160 53.834 54.000 -0.010 0.000 0.840 229 D CB 1.969 42.754 40.800 -0.025 0.000 1.078 229 D HN 0.410 nan 8.370 nan 0.000 0.486 230 R N 3.059 123.569 120.500 0.016 0.000 2.562 230 R HA 0.561 4.901 4.340 0.000 0.000 0.298 230 R C -0.913 175.378 176.300 -0.015 0.000 0.961 230 R CA -0.633 55.464 56.100 -0.006 0.000 0.881 230 R CB 1.060 31.367 30.300 0.012 0.000 1.159 230 R HN 0.356 nan 8.270 nan 0.000 0.450 231 I N 2.482 123.021 120.570 -0.052 0.000 2.406 231 I HA 0.306 4.476 4.170 0.000 0.000 0.290 231 I C -0.383 175.611 176.117 -0.206 0.000 0.999 231 I CA -0.673 60.541 61.300 -0.142 0.000 1.124 231 I CB 2.233 40.129 38.000 -0.173 0.000 1.289 231 I HN 0.492 nan 8.210 nan 0.000 0.441 232 S N 4.653 120.202 115.700 -0.250 0.000 2.509 232 S HA 0.661 5.131 4.470 0.000 0.000 0.297 232 S C -1.066 173.360 174.600 -0.291 0.000 1.118 232 S CA -0.581 57.535 58.200 -0.140 0.000 1.074 232 S CB 1.070 64.346 63.200 0.127 0.000 1.038 232 S HN 0.329 nan 8.310 nan 0.000 0.498 233 Y N 0.848 121.170 120.300 0.036 0.000 2.446 233 Y HA 0.470 5.020 4.550 0.000 0.000 0.345 233 Y C 1.132 177.028 175.900 -0.007 0.000 0.984 233 Y CA -0.854 57.253 58.100 0.012 0.000 1.058 233 Y CB 1.659 40.108 38.460 -0.018 0.000 1.220 233 Y HN 0.732 nan 8.280 nan 0.000 0.455 234 T N -2.093 112.532 114.554 0.119 0.000 2.867 234 T HA 0.392 4.742 4.350 0.000 0.000 0.286 234 T C -0.506 174.186 174.700 -0.013 0.000 1.022 234 T CA -0.736 61.380 62.100 0.026 0.000 0.933 234 T CB 0.305 69.255 68.868 0.136 0.000 1.280 234 T HN 0.341 nan 8.240 nan 0.000 0.566 235 Y N 0.656 121.025 120.300 0.115 0.000 2.712 235 Y HA 0.344 4.894 4.550 0.000 0.000 0.333 235 Y C 1.899 177.849 175.900 0.083 0.000 1.225 235 Y CA 1.105 59.259 58.100 0.089 0.000 1.499 235 Y CB -0.344 38.159 38.460 0.072 0.000 1.288 235 Y HN 1.121 nan 8.280 nan 0.000 0.575 236 G N 1.647 110.566 108.800 0.198 0.000 2.141 236 G HA2 -0.293 3.667 3.960 0.000 0.000 0.242 236 G HA3 -0.293 3.667 3.960 0.000 0.000 0.242 236 G C 0.023 174.983 174.900 0.100 0.000 0.982 236 G CA -0.049 45.130 45.100 0.131 0.000 0.662 236 G HN 0.823 nan 8.290 nan 0.000 0.527 237 D N -0.991 119.467 120.400 0.096 0.000 2.746 237 D HA -0.141 4.499 4.640 0.000 0.000 0.236 237 D C 0.653 177.100 176.300 0.244 0.000 1.129 237 D CA 1.413 55.466 54.000 0.088 0.000 0.691 237 D CB -0.550 40.222 40.800 -0.048 0.000 1.077 237 D HN 0.823 nan 8.370 nan 0.000 0.432 238 R N 0.845 121.490 120.500 0.242 0.000 2.229 238 R HA 0.354 4.694 4.340 0.000 0.000 0.328 238 R C -1.913 174.465 176.300 0.130 0.000 1.009 238 R CA -1.234 54.969 56.100 0.172 0.000 0.864 238 R CB 1.536 31.898 30.300 0.103 0.000 1.085 238 R HN 0.067 nan 8.270 nan 0.000 0.453 242 V N 4.041 123.991 119.914 0.059 0.000 2.435 242 V HA 0.611 4.731 4.120 0.000 0.000 0.290 242 V C -0.019 176.242 176.094 0.279 0.000 1.030 242 V CA -0.538 61.840 62.300 0.129 0.000 0.881 242 V CB 1.558 33.418 31.823 0.061 0.000 0.983 242 V HN 0.563 nan 8.190 nan 0.000 0.445 243 R N 3.733 124.365 120.500 0.220 0.000 2.514 243 R HA 0.507 4.847 4.340 0.000 0.000 0.296 243 R C -0.694 175.735 176.300 0.214 0.000 1.012 243 R CA -0.733 55.501 56.100 0.222 0.000 0.897 243 R CB 1.458 31.860 30.300 0.171 0.000 1.184 243 R HN 0.766 nan 8.270 nan 0.000 0.440 244 R N 2.743 123.404 120.500 0.268 0.000 2.229 244 R HA 0.428 4.768 4.340 0.000 0.000 0.332 244 R C -0.854 175.537 176.300 0.152 0.000 0.989 244 R CA -0.330 55.889 56.100 0.198 0.000 0.842 244 R CB 1.482 31.935 30.300 0.254 0.000 1.119 244 R HN 0.744 nan 8.270 nan 0.000 0.456 245 G N 4.130 113.021 108.800 0.151 0.000 2.416 245 G HA2 0.532 4.492 3.960 0.000 0.000 0.329 245 G HA3 0.532 4.492 3.960 0.000 0.000 0.329 245 G C -1.116 173.918 174.900 0.223 0.000 1.173 245 G CA -0.702 44.551 45.100 0.255 0.000 0.929 245 G HN 0.476 nan 8.290 nan 0.000 0.475 246 L N 1.775 123.165 121.223 0.278 0.000 2.319 246 L HA 0.397 4.737 4.340 0.000 0.000 0.281 246 L C -1.199 175.904 176.870 0.388 0.000 1.005 246 L CA -0.904 54.079 54.840 0.239 0.000 0.828 246 L CB 1.594 43.723 42.059 0.116 0.000 1.227 246 L HN 0.389 nan 8.230 nan 0.000 0.415 247 Y N 3.461 123.770 120.300 0.016 0.000 2.335 247 Y HA 0.383 4.933 4.550 0.000 0.000 0.338 247 Y C -0.163 175.749 175.900 0.021 0.000 0.977 247 Y CA -1.443 56.666 58.100 0.016 0.000 1.114 247 Y CB 1.802 40.288 38.460 0.044 0.000 1.182 247 Y HN 0.312 nan 8.280 nan 0.000 0.463 248 L N 4.544 125.848 121.223 0.135 0.000 2.325 248 L HA 0.330 4.670 4.340 0.000 0.000 0.284 248 L C 0.658 177.600 176.870 0.120 0.000 1.089 248 L CA 0.129 55.025 54.840 0.093 0.000 0.836 248 L CB 0.167 42.258 42.059 0.053 0.000 1.184 248 L HN 0.730 nan 8.230 nan 0.000 0.444 249 T N -1.054 113.571 114.554 0.118 0.000 3.221 249 T HA 0.287 4.638 4.350 0.000 0.000 0.246 249 T C 0.465 175.208 174.700 0.072 0.000 0.952 249 T CA -0.546 61.647 62.100 0.154 0.000 0.994 249 T CB -0.261 68.712 68.868 0.175 0.000 1.127 249 T HN 0.491 nan 8.240 nan 0.000 0.549 250 D N 1.057 121.444 120.400 -0.022 0.000 2.277 250 D HA 0.028 4.668 4.640 0.000 0.000 0.209 250 D C 1.403 177.484 176.300 -0.365 0.000 0.970 250 D CA 0.757 54.617 54.000 -0.233 0.000 0.874 250 D CB 0.193 40.781 40.800 -0.355 0.000 0.982 250 D HN 0.581 nan 8.370 nan 0.000 0.504 251 H N -2.091 117.058 119.070 0.133 0.000 3.058 251 H HA 0.210 4.766 4.556 0.000 0.000 0.266 251 H C -0.393 174.806 175.328 -0.214 0.000 1.135 251 H CA -0.020 56.034 56.048 0.009 0.000 1.174 251 H CB 0.733 30.512 29.762 0.028 0.000 1.581 251 H HN 0.114 nan 8.280 nan 0.000 0.553 252 Y N 1.261 121.639 120.300 0.130 0.000 2.545 252 Y HA 0.319 4.869 4.550 0.000 0.000 0.348 252 Y C 0.497 176.467 175.900 0.117 0.000 1.002 252 Y CA -1.120 57.018 58.100 0.062 0.000 1.039 252 Y CB 1.666 40.129 38.460 0.004 0.000 1.271 252 Y HN 0.120 nan 8.280 nan 0.000 0.467 253 H N -0.425 118.776 119.070 0.219 0.000 2.855 253 H HA 0.342 4.898 4.556 0.000 0.000 0.363 253 H C -1.906 173.579 175.328 0.262 0.000 1.185 253 H CA -1.126 55.047 56.048 0.207 0.000 1.174 253 H CB 1.676 31.518 29.762 0.135 0.000 1.857 253 H HN 0.820 nan 8.280 nan 0.000 0.565 254 Y N 2.328 122.763 120.300 0.225 0.000 2.367 254 Y HA 0.230 4.780 4.550 0.000 0.000 0.342 254 Y C 0.308 176.340 175.900 0.221 0.000 0.979 254 Y CA -0.962 57.234 58.100 0.160 0.000 1.161 254 Y CB 0.639 39.165 38.460 0.110 0.000 1.155 254 Y HN 0.677 nan 8.280 nan 0.000 0.503 255 R N 4.119 124.712 120.500 0.155 0.000 2.308 255 R HA 0.425 4.765 4.340 0.000 0.000 0.305 255 R C -1.506 174.861 176.300 0.113 0.000 1.053 255 R CA -0.627 55.594 56.100 0.202 0.000 0.957 255 R CB 0.789 31.172 30.300 0.137 0.000 1.022 255 R HN 0.613 nan 8.270 nan 0.000 0.461 256 N N 1.361 120.181 118.700 0.201 0.000 2.397 256 N HA 0.215 4.955 4.740 0.000 0.000 0.291 256 N C -1.795 173.787 175.510 0.120 0.000 1.065 256 N CA -0.490 52.670 53.050 0.182 0.000 0.884 256 N CB 2.624 41.283 38.487 0.287 0.000 1.551 256 N HN 0.629 nan 8.380 nan 0.000 0.487 257 S N 2.051 117.805 115.700 0.090 0.000 2.489 257 S HA 0.627 5.097 4.470 0.000 0.000 0.291 257 S C -0.752 173.885 174.600 0.061 0.000 1.151 257 S CA -0.500 57.740 58.200 0.067 0.000 1.082 257 S CB 0.545 63.777 63.200 0.053 0.000 1.019 257 S HN 0.378 nan 8.310 nan 0.000 0.492 258 L N 3.666 124.919 121.223 0.049 0.000 2.346 258 L HA 0.501 4.841 4.340 0.000 0.000 0.276 258 L C 0.552 177.440 176.870 0.030 0.000 1.006 258 L CA -0.442 54.422 54.840 0.039 0.000 0.817 258 L CB 1.123 43.203 42.059 0.034 0.000 1.272 258 L HN 0.523 nan 8.230 nan 0.000 0.421 259 N N 0.000 118.715 118.700 0.026 0.000 1.763 259 N HA 0.000 4.740 4.740 0.000 0.000 0.220 259 N CA 0.000 53.062 53.050 0.020 0.000 0.885 259 N CB 0.000 38.498 38.487 0.019 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667