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 2snw_1_B DATA FIRST_RESID 107 DATA SEQUENCE ALKLEADRLF DVKNEDGDVI GHALAMEGKV MKPLHVKGTI DHPVLSKLKF DATA SEQUENCE TKSSAYDMEF AQLPVNMRSE AFTYTSEHPE GFYNWHHGAV QYSGGRFTIP DATA SEQUENCE RGVGGRGDSG RPIMDNSGRV VAIVLGGADE GTRTALSVVT WNSKGKTIKT DATA SEQUENCE TPEGTEEW 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 107 A HA 0.000 nan 4.320 nan 0.000 0.244 107 A C 0.000 177.588 177.584 0.007 0.000 1.274 107 A CA 0.000 52.040 52.037 0.005 0.000 0.836 107 A CB 0.000 19.003 19.000 0.005 0.000 0.831 108 L N 0.102 121.328 121.223 0.006 0.000 2.573 108 L HA -0.002 nan 4.340 nan 0.000 0.290 108 L C -0.996 175.879 176.870 0.007 0.000 1.247 108 L CA 0.185 55.029 54.840 0.007 0.000 0.876 108 L CB 0.417 42.479 42.059 0.005 0.000 1.123 108 L HN -0.216 8.017 8.230 0.005 0.000 0.505 109 K N 2.461 122.867 120.400 0.010 0.000 2.316 109 K HA 0.239 nan 4.320 nan 0.000 0.267 109 K C -1.094 175.508 176.600 0.004 0.000 1.025 109 K CA -0.454 55.839 56.287 0.010 0.000 0.896 109 K CB 0.494 33.005 32.500 0.018 0.000 1.124 109 K HN 0.313 8.570 8.250 0.012 0.000 0.451 110 L N 2.478 123.700 121.223 -0.002 0.000 2.585 110 L HA 0.055 nan 4.340 nan 0.000 0.226 110 L C 0.256 177.116 176.870 -0.017 0.000 1.113 110 L CA 0.104 54.940 54.840 -0.007 0.000 0.876 110 L CB 0.756 42.811 42.059 -0.007 0.000 1.072 110 L HN 0.613 8.842 8.230 -0.001 0.000 0.468 111 E N 0.977 121.166 120.200 -0.019 0.000 2.152 111 E HA 0.064 nan 4.350 nan 0.000 0.285 111 E C -0.789 175.784 176.600 -0.046 0.000 1.043 111 E CA -0.491 55.887 56.400 -0.036 0.000 0.839 111 E CB 0.539 30.219 29.700 -0.033 0.000 1.069 111 E HN -0.257 8.043 8.360 -0.011 0.053 0.399 112 A N 6.771 129.548 122.820 -0.071 0.000 2.475 112 A HA -0.131 nan 4.320 nan 0.000 0.239 112 A C -0.653 176.865 177.584 -0.110 0.000 1.087 112 A CA 0.024 52.012 52.037 -0.083 0.000 0.779 112 A CB 0.672 19.601 19.000 -0.118 0.000 1.036 112 A HN 0.380 8.484 8.150 -0.077 0.000 0.506 113 D N 1.060 121.415 120.400 -0.076 0.000 2.454 113 D HA 0.205 nan 4.640 nan 0.000 0.225 113 D C -1.045 175.121 176.300 -0.223 0.000 1.081 113 D CA 0.172 54.110 54.000 -0.104 0.000 0.864 113 D CB 0.082 40.972 40.800 0.150 0.000 1.040 113 D HN -0.155 8.467 8.370 -0.033 -0.272 0.517 114 R N 2.018 122.212 120.500 -0.510 0.000 2.320 114 R HA 0.213 nan 4.340 nan 0.000 0.193 114 R C -1.136 174.811 176.300 -0.589 0.000 0.885 114 R CA 0.608 56.416 56.100 -0.487 0.000 1.085 114 R CB 1.972 31.868 30.300 -0.673 0.000 1.253 114 R HN -0.143 7.834 8.270 -0.487 0.000 0.636 115 L N 0.724 121.581 121.223 -0.611 0.000 2.301 115 L HA 0.330 nan 4.340 nan 0.000 0.278 115 L C -1.339 175.241 176.870 -0.482 0.000 1.022 115 L CA -0.630 53.996 54.840 -0.357 0.000 0.854 115 L CB -0.264 41.755 42.059 -0.067 0.000 1.226 115 L HN -0.386 7.514 8.230 -0.551 0.000 0.429 116 F N 5.254 125.273 119.950 0.115 0.000 2.378 116 F HA 0.155 nan 4.527 nan 0.000 0.325 116 F C -0.733 175.144 175.800 0.128 0.000 1.097 116 F CA -1.007 57.054 58.000 0.102 0.000 1.079 116 F CB 1.903 40.940 39.000 0.063 0.000 1.240 116 F HN 0.744 8.855 8.300 -0.153 0.097 0.519 117 D N -0.015 120.538 120.400 0.256 0.000 2.229 117 D HA 0.487 nan 4.640 nan 0.000 0.249 117 D C -1.382 174.933 176.300 0.025 0.000 1.027 117 D CA -0.075 53.963 54.000 0.064 0.000 0.923 117 D CB 1.749 42.568 40.800 0.032 0.000 1.174 117 D HN 0.296 8.843 8.370 0.295 0.000 0.443 118 V N 1.458 121.309 119.914 -0.103 0.000 2.378 118 V HA 0.480 nan 4.120 nan 0.000 0.288 118 V C -1.266 174.781 176.094 -0.079 0.000 1.016 118 V CA -1.197 61.063 62.300 -0.066 0.000 0.840 118 V CB 1.263 33.037 31.823 -0.081 0.000 0.994 118 V HN 0.474 8.505 8.190 -0.265 0.000 0.431 119 K N 7.090 127.466 120.400 -0.039 0.000 2.156 119 K HA 0.683 nan 4.320 nan 0.000 0.250 119 K C -0.938 175.647 176.600 -0.025 0.000 0.955 119 K CA -1.396 54.872 56.287 -0.031 0.000 0.855 119 K CB 2.599 35.092 32.500 -0.012 0.000 1.101 119 K HN 0.726 8.964 8.250 -0.019 0.000 0.434 120 N N 3.111 121.800 118.700 -0.019 0.000 2.383 120 N HA -0.109 nan 4.740 nan 0.000 0.288 120 N C 0.455 175.961 175.510 -0.008 0.000 1.320 120 N CA -0.390 52.652 53.050 -0.012 0.000 0.941 120 N CB 0.283 38.766 38.487 -0.006 0.000 1.078 120 N HN 0.185 8.554 8.380 -0.018 0.000 0.509 121 E N -2.064 118.134 120.200 -0.004 0.000 2.499 121 E HA 0.150 nan 4.350 nan 0.000 0.207 121 E C -1.138 175.462 176.600 -0.000 0.000 1.034 121 E CA 0.212 56.611 56.400 -0.002 0.000 1.098 121 E CB -0.610 29.089 29.700 -0.001 0.000 1.148 121 E HN 0.047 8.406 8.360 -0.003 0.000 0.447 122 D N -2.837 117.562 120.400 -0.000 0.000 2.480 122 D HA 0.140 nan 4.640 nan 0.000 0.276 122 D C 0.490 176.791 176.300 0.001 0.000 1.294 122 D CA -0.029 53.971 54.000 0.001 0.000 0.829 122 D CB 1.442 42.243 40.800 0.002 0.000 1.242 122 D HN -0.511 8.015 8.370 -0.002 -0.157 0.513 123 G N -1.023 107.777 108.800 -0.001 0.000 2.284 123 G HA2 -0.391 nan 3.960 nan 0.000 0.216 123 G HA3 -0.391 nan 3.960 nan 0.000 0.216 123 G C -0.478 174.420 174.900 -0.003 0.000 1.009 123 G CA 0.037 45.136 45.100 -0.000 0.000 0.625 123 G HN -0.342 8.047 8.290 -0.002 -0.100 0.501 124 D N 1.719 122.117 120.400 -0.004 0.000 2.400 124 D HA -0.022 nan 4.640 nan 0.000 0.238 124 D C -0.723 175.565 176.300 -0.020 0.000 1.157 124 D CA 0.677 54.673 54.000 -0.008 0.000 0.889 124 D CB 0.827 41.624 40.800 -0.004 0.000 1.199 124 D HN -0.720 7.670 8.370 -0.003 -0.022 0.436 125 V N 1.904 121.800 119.914 -0.030 0.000 2.406 125 V HA 0.270 nan 4.120 nan 0.000 0.272 125 V C -0.199 175.851 176.094 -0.072 0.000 1.043 125 V CA 0.479 62.736 62.300 -0.071 0.000 0.915 125 V CB 0.362 32.129 31.823 -0.094 0.000 0.988 125 V HN 0.072 8.250 8.190 -0.020 0.000 0.466 126 I N 1.864 122.385 120.570 -0.081 0.000 3.939 126 I HA 0.506 nan 4.170 nan 0.000 0.313 126 I C -0.636 175.455 176.117 -0.043 0.000 1.274 126 I CA -0.482 60.797 61.300 -0.036 0.000 1.301 126 I CB 0.987 38.983 38.000 -0.006 0.000 1.105 126 I HN 0.687 8.840 8.210 -0.096 0.000 0.427 127 G N -3.378 105.326 108.800 -0.161 0.000 2.634 127 G HA2 0.312 nan 3.960 nan 0.000 0.309 127 G HA3 0.312 nan 3.960 nan 0.000 0.309 127 G C -3.094 171.530 174.900 -0.459 0.000 1.299 127 G CA 0.013 45.020 45.100 -0.154 0.000 0.798 127 G HN -0.768 7.395 8.290 -0.211 0.000 0.490 128 H N -2.150 116.948 119.070 0.047 0.000 2.941 128 H HA 0.754 nan 4.556 nan 0.000 0.344 128 H C -1.702 173.680 175.328 0.091 0.000 1.235 128 H CA -1.401 54.685 56.048 0.064 0.000 1.149 128 H CB 4.521 34.311 29.762 0.046 0.000 1.885 128 H HN -0.507 7.840 8.280 0.112 0.000 0.558 129 A N -1.908 121.083 122.820 0.284 0.000 2.606 129 A HA 0.770 nan 4.320 nan 0.000 0.293 129 A C -2.659 175.127 177.584 0.336 0.000 1.082 129 A CA -0.998 51.208 52.037 0.281 0.000 0.685 129 A CB 3.733 22.901 19.000 0.280 0.000 1.284 129 A HN 0.861 9.207 8.150 0.326 0.000 0.408 130 L N -5.470 115.949 121.223 0.327 0.000 2.445 130 L HA 0.818 nan 4.340 nan 0.000 0.262 130 L C -1.895 175.189 176.870 0.356 0.000 0.974 130 L CA -1.219 53.810 54.840 0.316 0.000 0.822 130 L CB 3.550 45.766 42.059 0.263 0.000 1.339 130 L HN 0.322 8.728 8.230 0.294 0.000 0.409 131 A N 0.644 123.690 122.820 0.376 0.000 2.347 131 A HA 0.585 nan 4.320 nan 0.000 0.287 131 A C -2.006 175.724 177.584 0.242 0.000 1.199 131 A CA -0.382 51.838 52.037 0.304 0.000 0.851 131 A CB 0.217 19.396 19.000 0.298 0.000 1.118 131 A HN 0.904 9.098 8.150 0.284 0.126 0.525 132 M N 4.850 124.553 119.600 0.171 0.000 2.484 132 M HA 0.279 nan 4.480 nan 0.000 0.289 132 M C -1.220 175.090 176.300 0.015 0.000 1.206 132 M CA -0.433 54.949 55.300 0.136 0.000 0.892 132 M CB 4.341 37.011 32.600 0.117 0.000 1.712 132 M HN 0.928 9.305 8.290 0.145 0.000 0.462 133 E N 3.829 124.030 120.200 0.001 0.000 2.162 133 E HA -0.377 nan 4.350 nan 0.000 0.209 133 E C -0.287 176.273 176.600 -0.067 0.000 1.328 133 E CA 1.693 58.056 56.400 -0.062 0.000 0.712 133 E CB -2.305 27.299 29.700 -0.160 0.000 1.107 133 E HN 0.716 9.111 8.360 0.058 0.000 0.347 134 G N -5.901 102.886 108.800 -0.021 0.000 2.176 134 G HA2 -0.347 nan 3.960 nan 0.000 0.232 134 G HA3 -0.347 nan 3.960 nan 0.000 0.232 134 G C -1.800 173.104 174.900 0.007 0.000 0.986 134 G CA 0.118 45.210 45.100 -0.013 0.000 0.643 134 G HN 0.342 8.599 8.290 0.002 0.034 0.522 135 K N -3.960 116.453 120.400 0.022 0.000 2.555 135 K HA 0.851 nan 4.320 nan 0.000 0.279 135 K C -1.831 174.835 176.600 0.109 0.000 0.986 135 K CA -1.917 54.409 56.287 0.066 0.000 0.880 135 K CB 3.196 35.768 32.500 0.120 0.000 1.474 135 K HN -0.099 7.986 8.250 0.010 0.172 0.433 136 V N -0.150 119.841 119.914 0.129 0.000 2.686 136 V HA 0.554 nan 4.120 nan 0.000 0.295 136 V C -0.813 175.461 176.094 0.298 0.000 1.057 136 V CA -0.410 62.011 62.300 0.203 0.000 1.012 136 V CB 0.604 32.524 31.823 0.161 0.000 1.006 136 V HN 0.557 8.795 8.190 0.080 0.000 0.477 137 M N 3.711 123.496 119.600 0.309 0.000 2.421 137 M HA 0.534 nan 4.480 nan 0.000 0.287 137 M C -2.395 174.050 176.300 0.242 0.000 1.183 137 M CA -0.248 55.231 55.300 0.299 0.000 0.916 137 M CB 4.605 37.346 32.600 0.236 0.000 1.701 137 M HN -0.059 8.414 8.290 0.305 0.000 0.470 138 K N -0.324 120.186 120.400 0.183 0.000 2.556 138 K HA 0.623 nan 4.320 nan 0.000 0.274 138 K C -3.354 173.265 176.600 0.031 0.000 0.966 138 K CA -2.770 53.566 56.287 0.082 0.000 0.865 138 K CB 1.253 33.752 32.500 -0.002 0.000 1.444 138 K HN -0.033 8.345 8.250 0.212 0.000 0.433 139 P HA 0.121 nan 4.420 nan 0.000 0.282 139 P C -0.169 177.030 177.300 -0.168 0.000 1.262 139 P CA -0.456 62.580 63.100 -0.108 0.000 0.773 139 P CB 0.285 31.839 31.700 -0.243 0.000 0.879 140 L N 5.665 126.854 121.223 -0.057 0.000 2.043 140 L HA -0.364 nan 4.340 nan 0.000 0.212 140 L C 0.767 177.629 176.870 -0.013 0.000 1.075 140 L CA 2.713 57.539 54.840 -0.023 0.000 0.752 140 L CB 0.102 42.191 42.059 0.050 0.000 0.891 140 L HN 0.499 8.638 8.230 0.011 0.097 0.432 141 H N -5.896 113.182 119.070 0.014 0.000 2.518 141 H HA -0.189 nan 4.556 nan 0.000 0.289 141 H C 0.603 175.940 175.328 0.014 0.000 1.051 141 H CA 1.361 57.417 56.048 0.013 0.000 1.280 141 H CB -0.396 29.377 29.762 0.018 0.000 1.380 141 H HN -0.475 8.054 8.280 0.042 -0.223 0.566 142 V N 2.173 121.986 119.914 -0.169 0.000 2.389 142 V HA -0.020 nan 4.120 nan 0.000 0.264 142 V C -1.183 174.876 176.094 -0.058 0.000 1.049 142 V CA -0.065 62.185 62.300 -0.083 0.000 0.932 142 V CB -0.936 30.785 31.823 -0.169 0.000 1.011 142 V HN -0.493 7.436 8.190 -0.354 0.049 0.475 143 K N 9.978 130.371 120.400 -0.011 0.000 2.300 143 K HA 0.298 nan 4.320 nan 0.000 0.264 143 K C -0.858 175.723 176.600 -0.032 0.000 1.083 143 K CA -0.476 55.795 56.287 -0.026 0.000 0.958 143 K CB 0.122 32.621 32.500 -0.002 0.000 1.318 143 K HN 0.214 8.480 8.250 0.027 0.000 0.448 144 G N 0.475 109.240 108.800 -0.059 0.000 2.550 144 G HA2 0.310 nan 3.960 nan 0.000 0.293 144 G HA3 0.310 nan 3.960 nan 0.000 0.293 144 G C -1.611 173.248 174.900 -0.069 0.000 1.402 144 G CA 0.051 45.121 45.100 -0.050 0.000 0.784 144 G HN -0.570 7.668 8.290 -0.087 0.000 0.482 145 T N -1.205 113.322 114.554 -0.045 0.000 2.799 145 T HA 0.413 nan 4.350 nan 0.000 0.286 145 T C 0.512 175.202 174.700 -0.017 0.000 0.973 145 T CA -1.408 60.672 62.100 -0.033 0.000 1.035 145 T CB 1.313 70.176 68.868 -0.007 0.000 0.932 145 T HN 0.583 8.725 8.240 -0.031 0.079 0.469 146 I N 3.264 123.830 120.570 -0.006 0.000 2.648 146 I HA -0.127 nan 4.170 nan 0.000 0.284 146 I C -0.200 175.960 176.117 0.072 0.000 1.153 146 I CA 0.955 62.281 61.300 0.042 0.000 1.426 146 I CB 0.692 38.739 38.000 0.078 0.000 1.381 146 I HN 0.450 8.648 8.210 -0.020 0.000 0.571 147 D N 9.412 129.874 120.400 0.103 0.000 2.563 147 D HA 0.007 nan 4.640 nan 0.000 0.222 147 D C -1.895 174.517 176.300 0.187 0.000 1.145 147 D CA 0.017 54.083 54.000 0.111 0.000 1.001 147 D CB -0.647 40.211 40.800 0.096 0.000 1.049 147 D HN 0.434 8.876 8.370 0.119 0.000 0.515 148 H N 4.965 124.036 119.070 0.002 0.000 3.288 148 H HA 0.194 nan 4.556 nan 0.000 0.337 148 H C -1.668 173.620 175.328 -0.067 0.000 1.363 148 H CA -1.166 54.857 56.048 -0.042 0.000 1.641 148 H CB 0.942 30.590 29.762 -0.191 0.000 2.077 148 H HN -0.644 7.654 8.280 0.104 0.044 0.522 149 P HA -0.379 nan 4.420 nan 0.000 0.230 149 P C 0.590 177.793 177.300 -0.161 0.000 1.124 149 P CA 2.521 65.480 63.100 -0.236 0.000 0.985 149 P CB -0.274 31.262 31.700 -0.273 0.000 0.774 150 V N -4.122 115.664 119.914 -0.214 0.000 2.255 150 V HA -0.174 nan 4.120 nan 0.000 0.243 150 V C 2.562 178.686 176.094 0.050 0.000 1.038 150 V CA 3.159 65.452 62.300 -0.011 0.000 1.008 150 V CB -0.207 31.669 31.823 0.088 0.000 0.645 150 V HN -0.008 7.820 8.190 -0.604 0.000 0.449 151 L N -2.076 119.254 121.223 0.177 0.000 2.042 151 L HA -0.440 nan 4.340 nan 0.000 0.210 151 L C 2.066 178.987 176.870 0.086 0.000 1.076 151 L CA 2.741 57.594 54.840 0.023 0.000 0.749 151 L CB -0.486 41.468 42.059 -0.174 0.000 0.893 151 L HN -0.604 7.948 8.230 0.536 0.000 0.432 152 S N -2.805 112.971 115.700 0.127 0.000 2.442 152 S HA -0.264 nan 4.470 nan 0.000 0.236 152 S C 1.154 175.835 174.600 0.134 0.000 1.007 152 S CA 2.177 60.472 58.200 0.159 0.000 0.965 152 S CB 0.080 63.331 63.200 0.086 0.000 0.773 152 S HN -0.385 7.994 8.310 0.115 0.000 0.504 153 K N 0.620 121.056 120.400 0.060 0.000 3.129 153 K HA 0.146 nan 4.320 nan 0.000 0.224 153 K C -1.231 175.358 176.600 -0.018 0.000 1.249 153 K CA -0.487 55.817 56.287 0.027 0.000 1.177 153 K CB -0.286 32.216 32.500 0.004 0.000 1.393 153 K HN -0.663 7.570 8.250 0.039 0.041 0.459 154 L N -0.631 120.562 121.223 -0.050 0.000 2.370 154 L HA 0.342 nan 4.340 nan 0.000 0.266 154 L C -1.055 175.689 176.870 -0.209 0.000 1.002 154 L CA -1.418 53.304 54.840 -0.197 0.000 0.818 154 L CB 3.665 45.492 42.059 -0.387 0.000 1.325 154 L HN -0.470 7.705 8.230 0.036 0.077 0.418 155 K N 2.914 123.200 120.400 -0.190 0.000 2.228 155 K HA 0.036 nan 4.320 nan 0.000 0.284 155 K C -0.508 175.991 176.600 -0.170 0.000 1.088 155 K CA -0.232 55.991 56.287 -0.107 0.000 0.941 155 K CB -0.795 31.658 32.500 -0.078 0.000 1.158 155 K HN 0.153 8.293 8.250 -0.184 0.000 0.438 156 F N 4.514 124.413 119.950 -0.085 0.000 2.450 156 F HA -0.022 nan 4.527 nan 0.000 0.339 156 F C 0.199 175.890 175.800 -0.181 0.000 1.146 156 F CA 0.672 58.597 58.000 -0.124 0.000 1.267 156 F CB 0.870 39.825 39.000 -0.075 0.000 1.178 156 F HN -0.453 8.033 8.300 0.310 0.000 0.585 157 T N 5.430 119.920 114.554 -0.107 0.000 2.809 157 T HA 0.333 nan 4.350 nan 0.000 0.284 157 T C -1.551 173.032 174.700 -0.195 0.000 0.992 157 T CA -0.591 61.345 62.100 -0.274 0.000 0.957 157 T CB 1.100 69.577 68.868 -0.652 0.000 0.942 157 T HN 0.375 8.532 8.240 -0.139 0.000 0.439 158 K N 6.055 126.438 120.400 -0.028 0.000 2.098 158 K HA 0.439 nan 4.320 nan 0.000 0.257 158 K C -0.629 176.071 176.600 0.167 0.000 0.999 158 K CA -0.287 56.047 56.287 0.079 0.000 0.924 158 K CB 1.160 33.695 32.500 0.058 0.000 1.028 158 K HN 0.415 8.649 8.250 -0.027 0.000 0.466 159 S N 1.318 117.157 115.700 0.232 0.000 2.386 159 S HA 0.325 nan 4.470 nan 0.000 0.152 159 S C 0.496 175.202 174.600 0.177 0.000 1.511 159 S CA -1.709 56.652 58.200 0.268 0.000 1.246 159 S CB -0.205 63.270 63.200 0.459 0.000 1.338 159 S HN 0.371 8.810 8.310 0.215 0.000 0.409 160 S N 5.124 120.876 115.700 0.087 0.000 2.420 160 S HA -0.238 nan 4.470 nan 0.000 0.237 160 S C 1.803 176.385 174.600 -0.031 0.000 1.023 160 S CA 2.492 60.713 58.200 0.036 0.000 0.991 160 S CB -0.249 62.961 63.200 0.016 0.000 0.792 160 S HN 0.335 8.694 8.310 0.081 0.000 0.488 161 A N 1.466 124.209 122.820 -0.128 0.000 2.015 161 A HA -0.088 nan 4.320 nan 0.000 0.219 161 A C 0.736 178.072 177.584 -0.413 0.000 1.163 161 A CA 1.948 53.783 52.037 -0.336 0.000 0.646 161 A CB -0.325 18.344 19.000 -0.552 0.000 0.806 161 A HN 0.258 8.319 8.150 -0.094 0.033 0.448 162 Y N -5.650 114.650 120.300 0.000 0.000 2.660 162 Y HA 0.087 nan 4.550 nan 0.000 0.254 162 Y C -0.755 175.141 175.900 -0.008 0.000 1.176 162 Y CA -2.742 55.338 58.100 -0.033 0.000 1.195 162 Y CB -0.302 38.125 38.460 -0.055 0.000 1.190 162 Y HN -0.431 7.700 8.280 0.010 0.155 0.535 163 D N -1.179 119.301 120.400 0.134 0.000 2.860 163 D HA -0.410 nan 4.640 nan 0.000 0.229 163 D C -0.987 175.391 176.300 0.130 0.000 1.169 163 D CA 1.673 55.748 54.000 0.124 0.000 0.737 163 D CB -0.710 40.168 40.800 0.130 0.000 1.080 163 D HN -0.422 7.803 8.370 0.082 0.194 0.424 164 M N -2.977 116.731 119.600 0.179 0.000 2.777 164 M HA 0.683 nan 4.480 nan 0.000 0.307 164 M C -2.159 174.290 176.300 0.249 0.000 1.228 164 M CA -1.425 53.996 55.300 0.201 0.000 0.871 164 M CB 4.258 37.004 32.600 0.244 0.000 1.721 164 M HN -0.675 7.706 8.290 0.221 0.041 0.487 165 E N -1.812 118.553 120.200 0.274 0.000 2.448 165 E HA 0.548 nan 4.350 nan 0.000 0.288 165 E C -1.252 175.608 176.600 0.432 0.000 0.936 165 E CA -0.844 55.719 56.400 0.271 0.000 0.809 165 E CB 1.665 31.415 29.700 0.084 0.000 1.408 165 E HN -0.003 8.506 8.360 0.249 0.000 0.393 166 F N 1.228 121.335 119.950 0.261 0.000 2.440 166 F HA 0.852 nan 4.527 nan 0.000 0.328 166 F C -1.997 173.903 175.800 0.168 0.000 1.070 166 F CA -3.318 54.832 58.000 0.251 0.000 1.011 166 F CB 2.327 41.410 39.000 0.138 0.000 1.226 166 F HN 0.270 8.786 8.300 0.359 0.000 0.491 167 A N -1.196 121.671 122.820 0.078 0.000 2.449 167 A HA 0.408 nan 4.320 nan 0.000 0.302 167 A C -2.314 175.219 177.584 -0.085 0.000 1.048 167 A CA -1.163 50.705 52.037 -0.281 0.000 0.708 167 A CB 3.157 21.586 19.000 -0.952 0.000 1.274 167 A HN 0.010 8.306 8.150 0.242 0.000 0.410 168 Q N 1.519 121.270 119.800 -0.081 0.000 2.352 168 Q HA 0.106 nan 4.340 nan 0.000 0.260 168 Q C -0.448 175.514 176.000 -0.063 0.000 0.976 168 Q CA 0.316 56.104 55.803 -0.025 0.000 0.881 168 Q CB 1.090 29.817 28.738 -0.020 0.000 1.235 168 Q HN 0.375 8.565 8.270 -0.132 0.000 0.419 169 L N 6.134 127.339 121.223 -0.029 0.000 2.331 169 L HA 0.382 nan 4.340 nan 0.000 0.278 169 L C -1.265 175.585 176.870 -0.032 0.000 1.106 169 L CA -2.258 52.562 54.840 -0.033 0.000 0.824 169 L CB 0.304 42.360 42.059 -0.004 0.000 1.142 169 L HN 0.366 8.592 8.230 -0.006 0.000 0.443 170 P HA -0.094 nan 4.420 nan 0.000 0.267 170 P C 0.636 177.930 177.300 -0.010 0.000 1.205 170 P CA -0.109 62.976 63.100 -0.024 0.000 0.765 170 P CB 0.604 32.294 31.700 -0.017 0.000 0.828 171 V N 3.730 123.638 119.914 -0.010 0.000 2.352 171 V HA -0.493 nan 4.120 nan 0.000 0.263 171 V C 1.207 177.301 176.094 -0.000 0.000 1.103 171 V CA 3.215 65.512 62.300 -0.005 0.000 1.099 171 V CB -0.325 31.494 31.823 -0.006 0.000 0.685 171 V HN 0.504 8.686 8.190 -0.014 0.000 0.455 172 N N -3.860 114.843 118.700 0.004 0.000 2.109 172 N HA -0.202 nan 4.740 nan 0.000 0.188 172 N C 2.307 177.827 175.510 0.016 0.000 1.034 172 N CA 2.511 55.567 53.050 0.010 0.000 0.846 172 N CB -0.660 37.836 38.487 0.015 0.000 1.010 172 N HN 0.075 8.429 8.380 0.003 0.027 0.425 173 M N 0.257 119.870 119.600 0.022 0.000 2.460 173 M HA -0.222 nan 4.480 nan 0.000 0.263 173 M C 2.070 178.382 176.300 0.021 0.000 1.071 173 M CA 2.652 57.970 55.300 0.031 0.000 1.096 173 M CB -0.559 32.061 32.600 0.034 0.000 1.408 173 M HN -0.392 7.909 8.290 0.018 0.000 0.463 174 R N 0.338 120.844 120.500 0.011 0.000 2.154 174 R HA -0.398 nan 4.340 nan 0.000 0.248 174 R C 2.321 178.623 176.300 0.002 0.000 1.155 174 R CA 3.524 59.628 56.100 0.006 0.000 0.979 174 R CB -0.308 29.993 30.300 0.001 0.000 0.869 174 R HN -0.357 7.861 8.270 0.008 0.057 0.452 175 S N -0.885 114.815 115.700 0.000 0.000 2.382 175 S HA -0.179 nan 4.470 nan 0.000 0.228 175 S C 0.874 175.463 174.600 -0.019 0.000 1.027 175 S CA 2.587 60.783 58.200 -0.007 0.000 0.991 175 S CB 0.202 63.400 63.200 -0.004 0.000 0.823 175 S HN -0.584 7.702 8.310 0.004 0.027 0.469 176 E N -1.062 119.124 120.200 -0.023 0.000 2.437 176 E HA 0.142 nan 4.350 nan 0.000 0.195 176 E C -0.913 175.624 176.600 -0.104 0.000 1.029 176 E CA -1.297 55.067 56.400 -0.060 0.000 0.948 176 E CB -0.062 29.607 29.700 -0.051 0.000 1.082 176 E HN -0.392 7.858 8.360 -0.006 0.107 0.456 177 A N 0.414 123.199 122.820 -0.059 0.000 2.272 177 A HA 0.253 nan 4.320 nan 0.000 0.275 177 A C -0.844 176.696 177.584 -0.073 0.000 1.096 177 A CA -0.521 51.487 52.037 -0.047 0.000 0.822 177 A CB 0.849 19.871 19.000 0.037 0.000 1.088 177 A HN -0.796 7.266 8.150 -0.030 0.070 0.495 178 F N -1.761 118.193 119.950 0.008 0.000 2.426 178 F HA -0.044 nan 4.527 nan 0.000 0.309 178 F C 0.163 175.969 175.800 0.011 0.000 1.246 178 F CA 1.515 59.520 58.000 0.009 0.000 1.229 178 F CB 1.404 40.417 39.000 0.021 0.000 1.255 178 F HN 0.174 8.471 8.300 0.175 0.109 0.558 179 T N 1.463 116.213 114.554 0.328 0.000 2.885 179 T HA 0.396 nan 4.350 nan 0.000 0.285 179 T C -2.067 172.722 174.700 0.148 0.000 1.019 179 T CA -0.695 61.505 62.100 0.167 0.000 1.010 179 T CB 2.156 71.090 68.868 0.110 0.000 1.022 179 T HN 0.260 8.781 8.240 0.468 0.000 0.466 180 Y N 4.224 124.517 120.300 -0.012 0.000 2.487 180 Y HA 0.717 nan 4.550 nan 0.000 0.337 180 Y C -1.365 174.546 175.900 0.019 0.000 1.076 180 Y CA -1.420 56.663 58.100 -0.028 0.000 1.115 180 Y CB 2.659 41.036 38.460 -0.138 0.000 1.235 180 Y HN -0.173 8.364 8.280 0.140 -0.173 0.468 181 T N 5.586 119.623 114.554 -0.863 0.000 2.928 181 T HA 0.461 nan 4.350 nan 0.000 0.296 181 T C 0.006 174.421 174.700 -0.475 0.000 1.000 181 T CA -1.543 60.297 62.100 -0.433 0.000 0.989 181 T CB 1.162 69.915 68.868 -0.192 0.000 1.005 181 T HN 0.430 7.723 8.240 -1.578 0.000 0.442 182 S N 6.319 121.949 115.700 -0.118 0.000 2.528 182 S HA -0.013 nan 4.470 nan 0.000 0.219 182 S C 0.288 174.704 174.600 -0.308 0.000 0.985 182 S CA 1.929 60.124 58.200 -0.007 0.000 0.914 182 S CB 0.347 63.615 63.200 0.114 0.000 0.776 182 S HN 0.504 8.788 8.310 -0.043 0.000 0.526 183 E N 3.909 123.995 120.200 -0.190 0.000 1.893 183 E HA -0.032 nan 4.350 nan 0.000 0.269 183 E C -1.540 174.995 176.600 -0.108 0.000 1.129 183 E CA -0.284 56.014 56.400 -0.170 0.000 0.904 183 E CB -0.904 28.762 29.700 -0.057 0.000 1.077 183 E HN -0.822 7.421 8.360 -0.113 0.049 0.407 184 H N 2.810 121.865 119.070 -0.025 0.000 2.917 184 H HA 0.394 nan 4.556 nan 0.000 0.279 184 H C -2.628 172.729 175.328 0.048 0.000 1.211 184 H CA -3.785 52.253 56.048 -0.016 0.000 1.534 184 H CB -0.517 29.098 29.762 -0.245 0.000 1.581 184 H HN -0.470 7.427 8.280 -0.639 0.000 0.510 185 P HA 0.006 nan 4.420 nan 0.000 0.271 185 P C -0.269 177.265 177.300 0.389 0.000 1.244 185 P CA -0.744 62.506 63.100 0.251 0.000 0.793 185 P CB 0.944 32.735 31.700 0.152 0.000 0.984 186 E N -1.221 119.142 120.200 0.271 0.000 2.316 186 E HA -0.023 nan 4.350 nan 0.000 0.275 186 E C -0.398 176.286 176.600 0.140 0.000 1.029 186 E CA 0.509 57.042 56.400 0.221 0.000 0.871 186 E CB 0.809 30.526 29.700 0.030 0.000 1.022 186 E HN 0.205 8.670 8.360 0.176 0.000 0.418 187 G N 2.932 111.794 108.800 0.104 0.000 2.455 187 G HA2 -0.065 nan 3.960 nan 0.000 0.223 187 G HA3 -0.065 nan 3.960 nan 0.000 0.223 187 G C -2.978 171.832 174.900 -0.149 0.000 1.226 187 G CA 0.195 45.300 45.100 0.010 0.000 0.948 187 G HN -0.268 8.118 8.290 0.160 0.000 0.478 188 F N -0.282 119.591 119.950 -0.128 0.000 2.495 188 F HA 0.708 nan 4.527 nan 0.000 0.327 188 F C -1.010 174.606 175.800 -0.307 0.000 1.103 188 F CA -0.698 57.262 58.000 -0.067 0.000 0.949 188 F CB 3.080 42.079 39.000 -0.003 0.000 1.142 188 F HN -0.117 8.252 8.300 0.116 0.000 0.457 189 Y N 0.393 120.859 120.300 0.276 0.000 2.675 189 Y HA 0.321 nan 4.550 nan 0.000 0.328 189 Y C -0.969 175.060 175.900 0.215 0.000 1.092 189 Y CA -1.648 56.573 58.100 0.202 0.000 1.190 189 Y CB 3.428 41.986 38.460 0.164 0.000 1.350 189 Y HN 0.865 9.311 8.280 0.457 0.108 0.525 190 N N -1.287 117.620 118.700 0.345 0.000 2.314 190 N HA 0.671 nan 4.740 nan 0.000 0.304 190 N C -2.051 173.677 175.510 0.363 0.000 1.073 190 N CA -0.316 52.909 53.050 0.293 0.000 0.822 190 N CB 3.163 41.764 38.487 0.190 0.000 1.280 190 N HN 0.236 8.840 8.380 0.372 0.000 0.489 191 W N 1.796 123.152 121.300 0.093 0.000 2.923 191 W HA 0.421 nan 4.660 nan 0.000 0.373 191 W C -0.379 176.173 176.519 0.055 0.000 1.205 191 W CA -0.636 56.750 57.345 0.069 0.000 1.180 191 W CB 0.500 30.012 29.460 0.087 0.000 1.477 191 W HN 0.650 9.091 8.180 0.435 0.000 0.581 192 H N 2.535 121.296 119.070 -0.515 0.000 2.319 192 H HA -0.389 nan 4.556 nan 0.000 0.297 192 H C 0.205 175.033 175.328 -0.832 0.000 1.097 192 H CA 2.941 58.534 56.048 -0.759 0.000 1.285 192 H CB 0.148 29.310 29.762 -1.000 0.000 1.368 192 H HN 0.648 8.785 8.280 -0.239 0.000 0.495 193 H N -5.189 113.347 119.070 -0.889 0.000 2.539 193 H HA 0.046 nan 4.556 nan 0.000 0.267 193 H C -0.189 175.101 175.328 -0.063 0.000 0.982 193 H CA 0.488 56.289 56.048 -0.412 0.000 1.146 193 H CB 0.372 29.964 29.762 -0.283 0.000 1.382 193 H HN 0.074 7.184 8.280 -1.950 0.000 0.577 194 G N -2.567 106.325 108.800 0.153 0.000 2.240 194 G HA2 -0.179 nan 3.960 nan 0.000 0.199 194 G HA3 -0.179 nan 3.960 nan 0.000 0.199 194 G C -2.731 172.429 174.900 0.433 0.000 1.342 194 G CA -0.528 44.732 45.100 0.267 0.000 1.145 194 G HN -0.499 7.643 8.290 0.040 0.172 0.477 195 A N 0.854 123.886 122.820 0.352 0.000 2.388 195 A HA 0.455 nan 4.320 nan 0.000 0.257 195 A C -0.371 177.456 177.584 0.404 0.000 1.095 195 A CA -0.215 52.052 52.037 0.383 0.000 0.791 195 A CB 0.591 19.796 19.000 0.341 0.000 1.029 195 A HN 0.099 8.418 8.150 0.281 0.000 0.489 196 V N 2.586 122.730 119.914 0.383 0.000 2.525 196 V HA 0.228 nan 4.120 nan 0.000 0.299 196 V C -1.584 174.660 176.094 0.251 0.000 1.034 196 V CA -0.670 61.773 62.300 0.239 0.000 0.863 196 V CB 2.093 34.009 31.823 0.156 0.000 0.999 196 V HN 0.058 8.514 8.190 0.443 0.000 0.423 197 Q N 7.113 126.946 119.800 0.054 0.000 2.235 197 Q HA 0.593 nan 4.340 nan 0.000 0.250 197 Q C -2.254 173.688 176.000 -0.096 0.000 0.909 197 Q CA -1.373 54.254 55.803 -0.293 0.000 0.910 197 Q CB 3.427 31.895 28.738 -0.451 0.000 1.223 197 Q HN 0.562 8.881 8.270 0.082 0.000 0.432 198 Y N 8.436 128.556 120.300 -0.300 0.000 2.363 198 Y HA 0.287 nan 4.550 nan 0.000 0.325 198 Y C -2.515 173.196 175.900 -0.314 0.000 0.984 198 Y CA -2.390 55.444 58.100 -0.444 0.000 1.248 198 Y CB 2.097 40.227 38.460 -0.549 0.000 1.116 198 Y HN 0.274 8.471 8.280 -0.138 0.000 0.470 199 S N 8.187 123.529 115.700 -0.596 0.000 2.259 199 S HA 0.187 nan 4.470 nan 0.000 0.181 199 S C -0.057 174.239 174.600 -0.506 0.000 1.589 199 S CA -0.957 56.965 58.200 -0.464 0.000 1.234 199 S CB 0.242 63.278 63.200 -0.274 0.000 1.119 199 S HN -0.114 7.844 8.310 -0.586 0.000 0.458 200 G N 3.809 112.216 108.800 -0.656 0.000 2.587 200 G HA2 -0.295 nan 3.960 nan 0.000 0.245 200 G HA3 -0.295 nan 3.960 nan 0.000 0.245 200 G C 0.807 175.426 174.900 -0.468 0.000 0.959 200 G CA 0.147 44.965 45.100 -0.469 0.000 1.268 200 G HN 0.332 8.128 8.290 -0.823 0.000 0.448 201 G N 3.676 112.141 108.800 -0.557 0.000 2.562 201 G HA2 -0.589 nan 3.960 nan 0.000 0.241 201 G HA3 -0.589 nan 3.960 nan 0.000 0.241 201 G C -0.281 174.481 174.900 -0.231 0.000 1.120 201 G CA 0.944 45.877 45.100 -0.278 0.000 0.673 201 G HN 0.456 8.308 8.290 -0.730 0.000 0.519 202 R N 1.858 122.161 120.500 -0.328 0.000 2.428 202 R HA 0.230 nan 4.340 nan 0.000 0.294 202 R C -1.284 174.907 176.300 -0.183 0.000 1.000 202 R CA -1.361 54.638 56.100 -0.169 0.000 0.960 202 R CB 1.135 31.362 30.300 -0.122 0.000 1.076 202 R HN -0.442 7.493 8.270 -0.404 0.093 0.475 203 F N 2.428 122.368 119.950 -0.017 0.000 2.313 203 F HA 0.325 nan 4.527 nan 0.000 0.369 203 F C -0.838 174.904 175.800 -0.098 0.000 1.109 203 F CA -0.810 57.168 58.000 -0.037 0.000 1.132 203 F CB 0.660 39.585 39.000 -0.125 0.000 1.291 203 F HN 0.416 8.861 8.300 0.241 0.000 0.496 204 T N 1.958 116.548 114.554 0.060 0.000 2.945 204 T HA 0.906 nan 4.350 nan 0.000 0.286 204 T C -1.525 173.202 174.700 0.046 0.000 1.025 204 T CA -2.729 59.388 62.100 0.028 0.000 1.039 204 T CB 1.848 70.716 68.868 0.001 0.000 1.068 204 T HN 0.675 8.927 8.240 0.021 0.000 0.497 205 I N -7.180 113.429 120.570 0.065 0.000 2.994 205 I HA 0.790 nan 4.170 nan 0.000 0.306 205 I C -2.539 173.665 176.117 0.146 0.000 1.195 205 I CA -3.857 57.514 61.300 0.118 0.000 1.001 205 I CB 2.602 40.668 38.000 0.109 0.000 1.244 205 I HN 0.104 8.353 8.210 0.065 0.000 0.437 206 P HA -0.133 nan 4.420 nan 0.000 0.265 206 P C -0.931 176.447 177.300 0.130 0.000 1.193 206 P CA -0.321 62.865 63.100 0.142 0.000 0.765 206 P CB 0.190 31.978 31.700 0.146 0.000 0.823 207 R N 4.127 124.688 120.500 0.102 0.000 2.458 207 R HA -0.447 nan 4.340 nan 0.000 0.303 207 R C 0.518 176.862 176.300 0.075 0.000 1.013 207 R CA 1.807 57.962 56.100 0.092 0.000 1.026 207 R CB -0.088 30.255 30.300 0.071 0.000 0.948 207 R HN -0.030 8.295 8.270 0.090 0.000 0.417 208 G N 5.707 114.549 108.800 0.072 0.000 3.151 208 G HA2 -0.326 nan 3.960 nan 0.000 0.197 208 G HA3 -0.326 nan 3.960 nan 0.000 0.197 208 G C 0.491 175.378 174.900 -0.022 0.000 1.682 208 G CA -0.030 45.085 45.100 0.025 0.000 1.205 208 G HN 0.367 8.716 8.290 0.098 0.000 0.510 209 V N 0.879 120.789 119.914 -0.006 0.000 3.099 209 V HA -0.139 nan 4.120 nan 0.000 0.269 209 V C 0.666 176.630 176.094 -0.216 0.000 1.150 209 V CA 0.490 62.718 62.300 -0.120 0.000 1.165 209 V CB -0.933 30.892 31.823 0.004 0.000 0.756 209 V HN -0.013 8.206 8.190 0.049 0.000 0.527 210 G N -1.762 106.982 108.800 -0.092 0.000 2.651 210 G HA2 0.042 nan 3.960 nan 0.000 0.260 210 G HA3 0.042 nan 3.960 nan 0.000 0.260 210 G C -1.344 173.054 174.900 -0.835 0.000 1.216 210 G CA -0.926 43.919 45.100 -0.425 0.000 0.913 210 G HN -0.414 7.804 8.290 0.014 0.081 0.535 211 G N -2.747 105.055 108.800 -1.664 0.000 2.377 211 G HA2 -0.096 nan 3.960 nan 0.000 0.297 211 G HA3 -0.096 nan 3.960 nan 0.000 0.297 211 G C -2.387 171.971 174.900 -0.903 0.000 1.547 211 G CA -0.382 44.105 45.100 -1.020 0.000 0.833 211 G HN -0.434 5.965 8.290 -3.152 0.000 0.583 212 R N 0.598 120.870 120.500 -0.378 0.000 2.489 212 R HA 0.097 nan 4.340 nan 0.000 0.287 212 R C 0.320 176.621 176.300 0.000 0.000 1.053 212 R CA 1.006 57.083 56.100 -0.038 0.000 1.036 212 R CB -0.218 30.105 30.300 0.038 0.000 0.966 212 R HN 0.384 8.479 8.270 -0.293 0.000 0.432 213 G N 6.572 115.447 108.800 0.126 0.000 2.352 213 G HA2 -0.209 nan 3.960 nan 0.000 0.204 213 G HA3 -0.209 nan 3.960 nan 0.000 0.204 213 G C -0.266 174.793 174.900 0.265 0.000 1.004 213 G CA 0.077 45.252 45.100 0.124 0.000 0.648 213 G HN 0.315 8.746 8.290 0.236 0.000 0.491 214 D N 1.914 122.470 120.400 0.261 0.000 2.352 214 D HA -0.003 nan 4.640 nan 0.000 0.232 214 D C -0.081 176.593 176.300 0.623 0.000 1.055 214 D CA 1.554 55.800 54.000 0.410 0.000 0.891 214 D CB -0.022 40.985 40.800 0.345 0.000 0.897 214 D HN -0.281 7.971 8.370 0.122 0.191 0.529 215 S N -1.301 114.722 115.700 0.539 0.000 2.614 215 S HA -0.099 nan 4.470 nan 0.000 0.265 215 S C 1.458 176.252 174.600 0.323 0.000 1.303 215 S CA 1.375 59.826 58.200 0.417 0.000 1.000 215 S CB 0.642 64.015 63.200 0.289 0.000 0.935 215 S HN -0.514 8.004 8.310 0.467 0.072 0.551 216 G N 5.005 113.932 108.800 0.212 0.000 2.377 216 G HA2 -0.425 nan 3.960 nan 0.000 0.250 216 G HA3 -0.425 nan 3.960 nan 0.000 0.250 216 G C -0.802 174.204 174.900 0.176 0.000 1.039 216 G CA 0.381 45.591 45.100 0.183 0.000 0.625 216 G HN 0.198 8.592 8.290 0.173 0.000 0.526 217 R N 1.326 121.947 120.500 0.201 0.000 2.638 217 R HA -0.009 nan 4.340 nan 0.000 0.268 217 R C -1.930 174.454 176.300 0.141 0.000 1.006 217 R CA -0.763 55.413 56.100 0.126 0.000 1.088 217 R CB -0.201 30.233 30.300 0.223 0.000 0.950 217 R HN -0.639 7.694 8.270 0.287 0.109 0.419 218 P HA 0.681 nan 4.420 nan 0.000 0.289 218 P C -1.670 175.642 177.300 0.020 0.000 1.293 218 P CA -1.250 61.826 63.100 -0.039 0.000 0.897 218 P CB 1.625 33.197 31.700 -0.214 0.000 1.166 219 I N -0.418 120.092 120.570 -0.100 0.000 2.412 219 I HA 0.643 nan 4.170 nan 0.000 0.296 219 I C -0.719 175.335 176.117 -0.106 0.000 0.987 219 I CA -1.290 59.953 61.300 -0.095 0.000 1.180 219 I CB 1.387 39.135 38.000 -0.420 0.000 1.340 219 I HN 0.364 8.463 8.210 -0.186 0.000 0.455 220 M N 2.053 121.676 119.600 0.038 0.000 2.531 220 M HA 0.753 nan 4.480 nan 0.000 0.286 220 M C -1.815 174.616 176.300 0.218 0.000 1.232 220 M CA -1.569 53.764 55.300 0.054 0.000 0.877 220 M CB 3.698 36.291 32.600 -0.011 0.000 1.726 220 M HN 0.933 9.196 8.290 0.134 0.107 0.463 221 D N 0.183 120.711 120.400 0.214 0.000 2.398 221 D HA 0.056 nan 4.640 nan 0.000 0.247 221 D C 1.212 177.574 176.300 0.103 0.000 1.227 221 D CA -0.515 53.611 54.000 0.211 0.000 0.980 221 D CB 0.665 41.585 40.800 0.201 0.000 1.106 221 D HN -0.033 8.413 8.370 0.128 0.000 0.493 222 N N -0.968 117.760 118.700 0.047 0.000 2.192 222 N HA -0.308 nan 4.740 nan 0.000 0.188 222 N C 0.751 176.288 175.510 0.045 0.000 1.013 222 N CA 2.809 55.880 53.050 0.036 0.000 0.863 222 N CB -0.325 38.167 38.487 0.009 0.000 0.990 222 N HN 0.484 8.867 8.380 0.005 0.000 0.430 223 S N -1.954 113.775 115.700 0.049 0.000 2.763 223 S HA 0.062 nan 4.470 nan 0.000 0.237 223 S C 1.073 175.714 174.600 0.068 0.000 0.966 223 S CA 0.015 58.245 58.200 0.049 0.000 1.017 223 S CB -0.469 62.755 63.200 0.039 0.000 0.780 223 S HN -0.672 7.742 8.310 0.050 -0.074 0.476 224 G N 2.694 111.546 108.800 0.087 0.000 2.302 224 G HA2 -0.495 nan 3.960 nan 0.000 0.263 224 G HA3 -0.495 nan 3.960 nan 0.000 0.263 224 G C -0.646 174.342 174.900 0.147 0.000 0.995 224 G CA 0.793 45.971 45.100 0.129 0.000 0.622 224 G HN -0.035 8.206 8.290 0.082 0.098 0.538 225 R N 1.100 121.656 120.500 0.093 0.000 2.623 225 R HA -0.106 nan 4.340 nan 0.000 0.271 225 R C -0.244 176.037 176.300 -0.031 0.000 1.043 225 R CA 0.623 56.757 56.100 0.056 0.000 1.083 225 R CB 0.669 30.975 30.300 0.010 0.000 0.974 225 R HN -0.612 7.721 8.270 0.077 -0.017 0.436 226 V N 2.985 122.838 119.914 -0.101 0.000 2.686 226 V HA 0.184 nan 4.120 nan 0.000 0.295 226 V C -0.324 175.617 176.094 -0.255 0.000 1.055 226 V CA 1.791 63.984 62.300 -0.179 0.000 1.050 226 V CB 0.240 31.955 31.823 -0.179 0.000 0.984 226 V HN 0.509 8.681 8.190 -0.030 0.000 0.482 227 V N 4.978 124.749 119.914 -0.238 0.000 3.572 227 V HA 0.416 nan 4.120 nan 0.000 0.260 227 V C -1.619 174.332 176.094 -0.238 0.000 1.324 227 V CA 0.046 62.119 62.300 -0.378 0.000 1.068 227 V CB 2.125 33.661 31.823 -0.479 0.000 0.837 227 V HN 0.727 8.794 8.190 -0.205 0.000 0.450 228 A N -3.400 119.302 122.820 -0.197 0.000 2.597 228 A HA 0.463 nan 4.320 nan 0.000 0.292 228 A C -3.037 174.443 177.584 -0.173 0.000 1.057 228 A CA -0.078 51.812 52.037 -0.245 0.000 0.674 228 A CB 3.038 21.562 19.000 -0.792 0.000 1.278 228 A HN -0.744 7.287 8.150 -0.199 0.000 0.416 229 I N 0.261 120.754 120.570 -0.128 0.000 2.389 229 I HA 0.518 nan 4.170 nan 0.000 0.288 229 I C -0.724 175.330 176.117 -0.106 0.000 0.999 229 I CA -1.059 60.207 61.300 -0.056 0.000 1.129 229 I CB 2.466 40.491 38.000 0.042 0.000 1.288 229 I HN -0.097 8.012 8.210 -0.167 0.000 0.444 230 V N 7.030 126.912 119.914 -0.054 0.000 2.811 230 V HA 0.220 nan 4.120 nan 0.000 0.302 230 V C -0.614 175.483 176.094 0.006 0.000 1.063 230 V CA 1.746 64.008 62.300 -0.063 0.000 1.088 230 V CB 0.179 32.034 31.823 0.054 0.000 0.982 230 V HN 0.811 9.009 8.190 0.013 0.000 0.485 231 L N 2.324 123.492 121.223 -0.090 0.000 2.641 231 L HA 0.493 nan 4.340 nan 0.000 0.207 231 L C -0.626 176.138 176.870 -0.176 0.000 1.049 231 L CA 0.487 55.320 54.840 -0.010 0.000 0.866 231 L CB 2.358 44.407 42.059 -0.016 0.000 1.264 231 L HN 0.856 8.961 8.230 -0.208 0.000 0.483 232 G N -5.748 102.684 108.800 -0.613 0.000 2.495 232 G HA2 0.301 nan 3.960 nan 0.000 0.294 232 G HA3 0.301 nan 3.960 nan 0.000 0.294 232 G C -3.010 171.068 174.900 -1.369 0.000 1.397 232 G CA 0.470 44.763 45.100 -1.346 0.000 0.790 232 G HN -0.778 7.202 8.290 -0.517 0.000 0.486 233 G N -3.665 104.366 108.800 -1.282 0.000 2.519 233 G HA2 0.748 nan 3.960 nan 0.000 0.307 233 G HA3 0.748 nan 3.960 nan 0.000 0.307 233 G C -2.634 172.188 174.900 -0.130 0.000 1.266 233 G CA -1.657 43.158 45.100 -0.474 0.000 0.970 233 G HN -0.116 7.352 8.290 -1.371 0.000 0.481 234 A N 2.074 124.853 122.820 -0.067 0.000 2.316 234 A HA 0.412 nan 4.320 nan 0.000 0.324 234 A C -1.461 176.139 177.584 0.027 0.000 1.375 234 A CA -1.937 50.087 52.037 -0.021 0.000 0.882 234 A CB 1.498 20.471 19.000 -0.046 0.000 1.152 234 A HN 0.194 8.186 8.150 -0.083 0.108 0.512 235 D N 4.873 125.307 120.400 0.057 0.000 2.359 235 D HA -0.176 nan 4.640 nan 0.000 0.273 235 D C -0.569 175.754 176.300 0.038 0.000 1.362 235 D CA 1.431 55.470 54.000 0.065 0.000 1.010 235 D CB 0.041 40.884 40.800 0.071 0.000 1.090 235 D HN 0.478 8.886 8.370 0.063 0.000 0.521 236 E N 5.881 126.101 120.200 0.033 0.000 2.405 236 E HA 0.123 nan 4.350 nan 0.000 0.214 236 E C -0.280 176.333 176.600 0.022 0.000 1.101 236 E CA -1.046 55.366 56.400 0.019 0.000 1.254 236 E CB -0.273 29.432 29.700 0.009 0.000 1.240 236 E HN 0.054 8.439 8.360 0.042 0.000 0.439 237 G N 0.457 109.275 108.800 0.029 0.000 3.675 237 G HA2 -0.460 nan 3.960 nan 0.000 0.275 237 G HA3 -0.460 nan 3.960 nan 0.000 0.275 237 G C 0.430 175.351 174.900 0.035 0.000 1.648 237 G CA 1.152 46.269 45.100 0.028 0.000 1.093 237 G HN -0.518 7.880 8.290 0.033 -0.088 0.617 238 T N 1.475 116.049 114.554 0.034 0.000 2.894 238 T HA 0.042 nan 4.350 nan 0.000 0.258 238 T C 0.603 175.335 174.700 0.053 0.000 1.043 238 T CA 1.342 63.467 62.100 0.041 0.000 1.141 238 T CB 0.370 69.260 68.868 0.037 0.000 0.873 238 T HN 0.284 8.541 8.240 0.028 0.000 0.449 239 R N 0.807 121.337 120.500 0.050 0.000 2.740 239 R HA 0.676 nan 4.340 nan 0.000 0.223 239 R C -0.203 176.136 176.300 0.065 0.000 1.362 239 R CA -0.815 55.321 56.100 0.060 0.000 1.069 239 R CB 1.816 32.142 30.300 0.045 0.000 1.739 239 R HN -0.491 7.803 8.270 0.039 0.000 0.533 240 T N -0.086 114.509 114.554 0.068 0.000 3.237 240 T HA 0.253 nan 4.350 nan 0.000 0.319 240 T C -2.067 172.656 174.700 0.037 0.000 1.037 240 T CA 0.507 62.651 62.100 0.075 0.000 1.048 240 T CB 2.562 71.516 68.868 0.144 0.000 1.081 240 T HN -0.189 8.090 8.240 0.065 0.000 0.455 241 A N 7.082 129.905 122.820 0.004 0.000 2.279 241 A HA 0.796 nan 4.320 nan 0.000 0.306 241 A C -0.975 176.569 177.584 -0.067 0.000 1.300 241 A CA -1.615 50.408 52.037 -0.023 0.000 0.925 241 A CB 0.580 19.562 19.000 -0.031 0.000 1.152 241 A HN 0.792 8.946 8.150 0.006 0.000 0.544 242 L N 3.401 124.575 121.223 -0.081 0.000 2.452 242 L HA 0.104 nan 4.340 nan 0.000 0.267 242 L C -0.356 176.414 176.870 -0.167 0.000 1.188 242 L CA -0.110 54.617 54.840 -0.188 0.000 0.821 242 L CB 0.473 42.400 42.059 -0.221 0.000 1.102 242 L HN 0.410 8.620 8.230 -0.032 0.000 0.470 243 S N 1.204 116.751 115.700 -0.254 0.000 2.429 243 S HA 0.361 nan 4.470 nan 0.000 0.302 243 S C -1.926 172.561 174.600 -0.188 0.000 1.115 243 S CA -0.636 57.449 58.200 -0.191 0.000 1.095 243 S CB 0.617 63.682 63.200 -0.225 0.000 0.987 243 S HN 0.510 8.594 8.310 -0.378 0.000 0.474 244 V N 1.786 121.615 119.914 -0.143 0.000 3.130 244 V HA 0.930 nan 4.120 nan 0.000 0.310 244 V C -2.306 173.679 176.094 -0.181 0.000 1.158 244 V CA -2.495 59.695 62.300 -0.184 0.000 1.029 244 V CB 4.370 36.029 31.823 -0.273 0.000 1.057 244 V HN 0.104 8.235 8.190 -0.098 0.000 0.436 245 V N 1.164 120.930 119.914 -0.247 0.000 2.581 245 V HA 0.820 nan 4.120 nan 0.000 0.303 245 V C -1.191 174.588 176.094 -0.524 0.000 1.041 245 V CA -1.848 60.213 62.300 -0.399 0.000 0.907 245 V CB 1.476 33.034 31.823 -0.441 0.000 0.994 245 V HN 0.470 8.520 8.190 -0.235 0.000 0.442 246 T N -0.013 114.125 114.554 -0.694 0.000 2.821 246 T HA 0.574 nan 4.350 nan 0.000 0.306 246 T C -2.275 172.026 174.700 -0.665 0.000 1.313 246 T CA -0.833 61.003 62.100 -0.440 0.000 1.012 246 T CB 3.335 72.209 68.868 0.011 0.000 1.298 246 T HN 0.484 8.301 8.240 -0.704 0.000 0.502 247 W N 0.203 121.491 121.300 -0.021 0.000 2.632 247 W HA 0.545 nan 4.660 nan 0.000 0.328 247 W C 0.313 176.914 176.519 0.136 0.000 1.044 247 W CA -1.121 56.180 57.345 -0.074 0.000 1.225 247 W CB 2.936 32.193 29.460 -0.338 0.000 1.396 247 W HN 0.461 9.018 8.180 0.628 0.000 0.499 248 N N 2.696 121.512 118.700 0.193 0.000 2.322 248 N HA 0.048 nan 4.740 nan 0.000 0.270 248 N C 1.268 176.859 175.510 0.135 0.000 1.286 248 N CA -0.298 52.832 53.050 0.134 0.000 0.948 248 N CB 0.961 39.489 38.487 0.067 0.000 1.164 248 N HN -0.161 8.288 8.380 0.115 0.000 0.551 249 S N 0.128 115.870 115.700 0.070 0.000 2.419 249 S HA -0.179 nan 4.470 nan 0.000 0.235 249 S C 0.223 174.856 174.600 0.056 0.000 1.019 249 S CA 3.275 61.506 58.200 0.051 0.000 0.982 249 S CB -0.463 62.749 63.200 0.020 0.000 0.789 249 S HN 0.385 8.723 8.310 0.046 0.000 0.490 250 K N -1.811 118.624 120.400 0.059 0.000 2.397 250 K HA 0.127 nan 4.320 nan 0.000 0.202 250 K C 0.073 176.708 176.600 0.058 0.000 1.022 250 K CA -0.697 55.619 56.287 0.049 0.000 1.141 250 K CB -0.818 31.704 32.500 0.037 0.000 0.857 250 K HN -0.692 7.548 8.250 0.063 0.048 0.514 251 G N -0.663 108.191 108.800 0.090 0.000 2.199 251 G HA2 -0.461 nan 3.960 nan 0.000 0.254 251 G HA3 -0.461 nan 3.960 nan 0.000 0.254 251 G C -0.440 174.544 174.900 0.140 0.000 0.982 251 G CA 0.215 45.371 45.100 0.093 0.000 0.632 251 G HN -0.220 7.980 8.290 0.115 0.159 0.529 252 K N 1.912 122.375 120.400 0.104 0.000 2.205 252 K HA 0.218 nan 4.320 nan 0.000 0.279 252 K C 0.110 176.666 176.600 -0.074 0.000 1.027 252 K CA -0.729 55.586 56.287 0.047 0.000 0.932 252 K CB 1.006 33.525 32.500 0.032 0.000 1.032 252 K HN -0.541 7.859 8.250 0.086 -0.100 0.466 253 T N 2.990 117.349 114.554 -0.326 0.000 2.900 253 T HA 0.324 nan 4.350 nan 0.000 0.307 253 T C -0.291 174.054 174.700 -0.591 0.000 1.065 253 T CA 0.995 62.561 62.100 -0.890 0.000 1.105 253 T CB 0.358 68.331 68.868 -1.492 0.000 0.979 253 T HN 0.275 8.353 8.240 -0.270 0.000 0.544 254 I N 1.739 121.974 120.570 -0.559 0.000 2.644 254 I HA 0.334 nan 4.170 nan 0.000 0.291 254 I C -1.945 174.073 176.117 -0.165 0.000 1.180 254 I CA -0.771 60.421 61.300 -0.180 0.000 1.040 254 I CB 4.638 42.565 38.000 -0.122 0.000 1.255 254 I HN 0.555 8.254 8.210 -0.852 0.000 0.422 255 K N 6.842 127.244 120.400 0.005 0.000 2.450 255 K HA 0.504 nan 4.320 nan 0.000 0.257 255 K C -1.115 175.471 176.600 -0.022 0.000 0.953 255 K CA -1.375 54.898 56.287 -0.024 0.000 0.844 255 K CB 2.188 34.719 32.500 0.052 0.000 1.103 255 K HN 0.069 8.368 8.250 0.081 0.000 0.429 256 T N 10.173 124.706 114.554 -0.035 0.000 2.733 256 T HA 0.262 nan 4.350 nan 0.000 0.294 256 T C -1.366 173.309 174.700 -0.041 0.000 0.956 256 T CA -0.083 62.007 62.100 -0.018 0.000 0.987 256 T CB 0.741 69.623 68.868 0.022 0.000 0.920 256 T HN 0.345 8.552 8.240 -0.055 0.000 0.470 257 T N 9.238 123.765 114.554 -0.045 0.000 2.906 257 T HA 0.481 nan 4.350 nan 0.000 0.302 257 T C -2.356 172.308 174.700 -0.060 0.000 1.002 257 T CA -1.990 60.071 62.100 -0.065 0.000 0.988 257 T CB 0.842 69.668 68.868 -0.070 0.000 0.972 257 T HN 0.202 8.420 8.240 -0.036 0.000 0.447 258 P HA 0.081 nan 4.420 nan 0.000 0.272 258 P C -1.344 175.923 177.300 -0.055 0.000 1.230 258 P CA -0.577 62.488 63.100 -0.058 0.000 0.788 258 P CB 0.630 32.292 31.700 -0.063 0.000 0.949 259 E N 1.742 121.917 120.200 -0.043 0.000 2.384 259 E HA -0.177 nan 4.350 nan 0.000 0.266 259 E C 0.504 177.083 176.600 -0.036 0.000 1.012 259 E CA 1.514 57.892 56.400 -0.037 0.000 0.901 259 E CB -0.004 29.679 29.700 -0.028 0.000 0.967 259 E HN 0.398 8.735 8.360 -0.039 0.000 0.435 260 G N 3.032 111.810 108.800 -0.035 0.000 2.179 260 G HA2 -0.272 nan 3.960 nan 0.000 0.260 260 G HA3 -0.272 nan 3.960 nan 0.000 0.260 260 G C 0.200 175.076 174.900 -0.040 0.000 0.977 260 G CA -0.100 44.983 45.100 -0.029 0.000 0.641 260 G HN 0.278 8.546 8.290 -0.036 0.000 0.533 261 T N 3.191 117.705 114.554 -0.068 0.000 2.905 261 T HA -0.255 nan 4.350 nan 0.000 0.299 261 T C -0.002 174.633 174.700 -0.108 0.000 1.024 261 T CA 2.094 64.127 62.100 -0.111 0.000 1.151 261 T CB 0.045 68.826 68.868 -0.145 0.000 0.987 261 T HN -0.565 7.578 8.240 -0.067 0.057 0.535 262 E N 6.907 127.034 120.200 -0.122 0.000 2.158 262 E HA 0.286 nan 4.350 nan 0.000 0.271 262 E C -1.028 175.451 176.600 -0.202 0.000 0.911 262 E CA -1.823 54.539 56.400 -0.062 0.000 0.767 262 E CB 2.254 32.016 29.700 0.104 0.000 1.120 262 E HN 0.232 8.381 8.360 -0.149 0.122 0.405 263 E N 3.544 123.632 120.200 -0.186 0.000 2.390 263 E HA 0.171 nan 4.350 nan 0.000 0.261 263 E C -0.527 176.113 176.600 0.066 0.000 1.076 263 E CA 0.482 56.710 56.400 -0.287 0.000 0.905 263 E CB 1.015 30.336 29.700 -0.632 0.000 0.984 263 E HN 0.451 8.726 8.360 -0.142 0.000 0.427 264 W N 0.000 121.383 121.300 0.138 0.000 2.388 264 W HA 0.000 nan 4.660 nan 0.000 0.303 264 W CA 0.000 57.464 57.345 0.198 0.000 1.226 264 W CB 0.000 29.576 29.460 0.193 0.000 1.126 264 W HN 0.000 8.321 8.180 0.236 0.000 0.535