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 1kxe_1_A DATA FIRST_RESID 108 DATA SEQUENCE LKLEADRLFD VKNEDGDVIG HALAMEGKVM KPLHVKGTID HPVLSKLKFT DATA SEQUENCE KSSAYDMEFA QLPVNMRSEA FTSTSGHPEG FYNWHHGAVQ YSGGRFTIPR DATA SEQUENCE GVGGRGDSGR PIMDNSGRVV AIVLGGADEG TRTALSVVTW NSKGKTIKTT DATA SEQUENCE PEGTEEW 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 108 L HA 0.000 nan 4.340 nan 0.000 0.249 108 L C 0.000 176.865 176.870 -0.008 0.000 1.165 108 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 108 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 109 K N 3.709 124.103 120.400 -0.010 0.000 2.389 109 K HA 0.556 4.876 4.320 0.001 0.000 0.261 109 K C -1.689 174.904 176.600 -0.013 0.000 1.014 109 K CA -0.707 55.573 56.287 -0.011 0.000 0.920 109 K CB 1.325 33.817 32.500 -0.013 0.000 1.149 109 K HN 0.679 nan 8.250 nan 0.000 0.444 110 L N 4.703 125.917 121.223 -0.014 0.000 2.277 110 L HA 0.379 4.720 4.340 0.001 0.000 0.284 110 L C -0.584 176.271 176.870 -0.026 0.000 1.028 110 L CA -0.218 54.612 54.840 -0.017 0.000 0.835 110 L CB 1.234 43.285 42.059 -0.014 0.000 1.215 110 L HN 0.759 nan 8.230 nan 0.000 0.425 111 E N 2.326 122.505 120.200 -0.034 0.000 2.187 111 E HA 0.503 4.853 4.350 0.001 0.000 0.268 111 E C -0.005 176.548 176.600 -0.079 0.000 0.896 111 E CA -0.479 55.886 56.400 -0.058 0.000 0.766 111 E CB 2.605 32.271 29.700 -0.055 0.000 1.142 111 E HN 0.626 nan 8.360 nan 0.000 0.408 112 A N 2.672 125.430 122.820 -0.103 0.000 2.422 112 A HA -0.085 4.236 4.320 0.001 0.000 0.278 112 A C 0.014 177.519 177.584 -0.132 0.000 1.181 112 A CA 0.219 52.191 52.037 -0.107 0.000 0.866 112 A CB 0.047 18.970 19.000 -0.128 0.000 1.113 112 A HN 0.479 nan 8.150 nan 0.000 0.523 113 D N -0.215 120.134 120.400 -0.085 0.000 2.483 113 D HA 0.460 5.100 4.640 0.001 0.000 0.220 113 D C 0.852 177.035 176.300 -0.196 0.000 1.173 113 D CA 0.269 54.234 54.000 -0.058 0.000 0.964 113 D CB 0.466 41.374 40.800 0.181 0.000 1.046 113 D HN 0.475 nan 8.370 nan 0.000 0.517 114 R N 0.426 120.631 120.500 -0.491 0.000 2.444 114 R HA 0.248 4.588 4.340 0.001 0.000 0.201 114 R C -0.031 175.965 176.300 -0.508 0.000 0.861 114 R CA -0.303 55.504 56.100 -0.488 0.000 1.034 114 R CB 0.574 30.394 30.300 -0.800 0.000 1.347 114 R HN 0.104 nan 8.270 nan 0.000 0.659 115 L N 1.534 122.430 121.223 -0.545 0.000 2.296 115 L HA 0.504 4.844 4.340 0.001 0.000 0.286 115 L C -1.359 175.198 176.870 -0.521 0.000 1.023 115 L CA -0.328 54.342 54.840 -0.283 0.000 0.812 115 L CB 0.836 42.886 42.059 -0.015 0.000 1.223 115 L HN -0.138 nan 8.230 nan 0.000 0.421 116 F N 1.699 121.764 119.950 0.191 0.000 2.561 116 F HA 0.478 5.006 4.527 0.001 0.000 0.321 116 F C 0.137 176.011 175.800 0.123 0.000 1.065 116 F CA -1.017 57.076 58.000 0.155 0.000 0.934 116 F CB 1.162 40.238 39.000 0.127 0.000 1.215 116 F HN 0.349 nan 8.300 nan 0.000 0.471 117 D N 1.076 121.617 120.400 0.235 0.000 2.304 117 D HA 0.423 5.063 4.640 0.001 0.000 0.247 117 D C -0.685 175.605 176.300 -0.017 0.000 1.089 117 D CA 0.051 54.053 54.000 0.003 0.000 0.910 117 D CB 1.904 42.703 40.800 -0.001 0.000 1.199 117 D HN 0.111 nan 8.370 nan 0.000 0.426 118 V N 2.847 122.681 119.914 -0.133 0.000 2.376 118 V HA 0.263 4.384 4.120 0.001 0.000 0.287 118 V C 0.157 176.191 176.094 -0.101 0.000 1.015 118 V CA -0.742 61.500 62.300 -0.096 0.000 0.834 118 V CB 1.305 33.063 31.823 -0.107 0.000 1.001 118 V HN 0.296 nan 8.190 nan 0.000 0.428 119 K N 3.299 123.660 120.400 -0.065 0.000 2.156 119 K HA 0.530 4.850 4.320 0.001 0.000 0.250 119 K C -0.148 176.426 176.600 -0.042 0.000 0.955 119 K CA -0.817 55.439 56.287 -0.052 0.000 0.855 119 K CB 1.685 34.164 32.500 -0.035 0.000 1.101 119 K HN 0.775 nan 8.250 nan 0.000 0.434 120 N N 0.170 118.850 118.700 -0.033 0.000 2.374 120 N HA -0.024 4.716 4.740 0.001 0.000 0.284 120 N C 0.728 176.226 175.510 -0.019 0.000 1.280 120 N CA -0.218 52.817 53.050 -0.024 0.000 0.963 120 N CB 0.242 38.720 38.487 -0.014 0.000 1.141 120 N HN 0.637 nan 8.380 nan 0.000 0.565 121 E N -0.975 119.217 120.200 -0.014 0.000 2.070 121 E HA -0.247 4.104 4.350 0.001 0.000 0.197 121 E C 0.132 176.726 176.600 -0.010 0.000 1.004 121 E CA 1.887 58.280 56.400 -0.012 0.000 0.805 121 E CB -0.242 29.453 29.700 -0.009 0.000 0.744 121 E HN 0.832 nan 8.360 nan 0.000 0.451 122 D N -2.379 118.016 120.400 -0.009 0.000 2.328 122 D HA 0.116 4.756 4.640 0.001 0.000 0.226 122 D C 1.007 177.302 176.300 -0.009 0.000 1.066 122 D CA 0.609 54.604 54.000 -0.007 0.000 0.861 122 D CB 0.728 41.525 40.800 -0.005 0.000 0.912 122 D HN 0.254 nan 8.370 nan 0.000 0.521 123 G N -0.119 108.673 108.800 -0.012 0.000 2.179 123 G HA2 -0.227 3.733 3.960 0.001 0.000 0.220 123 G HA3 -0.227 3.733 3.960 0.001 0.000 0.220 123 G C -0.335 174.555 174.900 -0.018 0.000 0.990 123 G CA -0.216 44.875 45.100 -0.014 0.000 0.646 123 G HN 0.329 nan 8.290 nan 0.000 0.517 124 D N 0.303 120.692 120.400 -0.017 0.000 2.399 124 D HA 0.339 4.980 4.640 0.001 0.000 0.241 124 D C 0.734 177.013 176.300 -0.034 0.000 1.133 124 D CA 0.123 54.111 54.000 -0.020 0.000 0.890 124 D CB 1.852 42.645 40.800 -0.013 0.000 1.201 124 D HN 0.073 nan 8.370 nan 0.000 0.432 125 V N 3.235 123.124 119.914 -0.043 0.000 2.427 125 V HA 0.077 4.197 4.120 0.001 0.000 0.268 125 V C 1.297 177.349 176.094 -0.070 0.000 1.046 125 V CA -0.006 62.243 62.300 -0.084 0.000 0.970 125 V CB 0.684 32.448 31.823 -0.097 0.000 1.001 125 V HN 0.432 nan 8.190 nan 0.000 0.476 126 I N 2.176 122.697 120.570 -0.082 0.000 4.154 126 I HA 0.766 4.936 4.170 0.001 0.000 0.334 126 I C 0.595 176.695 176.117 -0.029 0.000 1.371 126 I CA 0.046 61.328 61.300 -0.031 0.000 1.110 126 I CB 0.640 38.632 38.000 -0.013 0.000 1.085 126 I HN 0.629 nan 8.210 nan 0.000 0.398 127 G N 0.085 108.805 108.800 -0.133 0.000 2.322 127 G HA2 0.463 4.423 3.960 0.001 0.000 0.295 127 G HA3 0.463 4.423 3.960 0.001 0.000 0.295 127 G C -2.089 172.613 174.900 -0.331 0.000 1.369 127 G CA -0.710 44.338 45.100 -0.086 0.000 0.821 127 G HN 0.303 nan 8.290 nan 0.000 0.536 128 H N -0.937 118.165 119.070 0.053 0.000 2.865 128 H HA 0.832 5.388 4.556 0.001 0.000 0.372 128 H C 0.098 175.490 175.328 0.107 0.000 1.173 128 H CA 0.248 56.342 56.048 0.077 0.000 1.147 128 H CB 2.167 31.968 29.762 0.065 0.000 1.805 128 H HN 0.873 nan 8.280 nan 0.000 0.553 129 A N 1.670 124.660 122.820 0.282 0.000 2.371 129 A HA 0.664 4.985 4.320 0.001 0.000 0.311 129 A C -1.481 176.336 177.584 0.389 0.000 1.068 129 A CA -0.697 51.517 52.037 0.294 0.000 0.744 129 A CB 0.555 19.715 19.000 0.268 0.000 1.239 129 A HN 0.534 nan 8.150 nan 0.000 0.435 130 L N -0.133 121.299 121.223 0.348 0.000 2.370 130 L HA 0.974 5.314 4.340 0.001 0.000 0.266 130 L C -0.072 177.029 176.870 0.385 0.000 1.002 130 L CA -0.990 54.076 54.840 0.376 0.000 0.818 130 L CB 1.614 43.856 42.059 0.305 0.000 1.325 130 L HN 0.837 nan 8.230 nan 0.000 0.418 131 A N 4.561 127.626 122.820 0.409 0.000 2.269 131 A HA 0.791 5.111 4.320 0.001 0.000 0.302 131 A C -0.296 177.467 177.584 0.299 0.000 1.266 131 A CA -0.266 51.952 52.037 0.301 0.000 0.894 131 A CB 0.172 19.327 19.000 0.259 0.000 1.147 131 A HN 1.021 nan 8.150 nan 0.000 0.537 132 M N 2.894 122.615 119.600 0.202 0.000 2.325 132 M HA 0.332 4.813 4.480 0.001 0.000 0.285 132 M C -1.033 175.275 176.300 0.015 0.000 1.119 132 M CA -0.101 55.291 55.300 0.153 0.000 0.959 132 M CB 1.329 34.029 32.600 0.167 0.000 1.737 132 M HN 0.756 nan 8.290 nan 0.000 0.486 133 E N 2.612 122.798 120.200 -0.023 0.000 2.320 133 E HA -0.204 4.147 4.350 0.001 0.000 0.234 133 E C 0.636 177.196 176.600 -0.067 0.000 1.183 133 E CA 1.514 57.864 56.400 -0.084 0.000 0.713 133 E CB -2.072 27.520 29.700 -0.181 0.000 1.226 133 E HN 1.331 nan 8.360 nan 0.000 0.382 134 G N -0.283 108.500 108.800 -0.029 0.000 2.168 134 G HA2 -0.367 3.594 3.960 0.001 0.000 0.263 134 G HA3 -0.367 3.594 3.960 0.001 0.000 0.263 134 G C 0.141 175.032 174.900 -0.014 0.000 0.977 134 G CA 1.150 46.235 45.100 -0.024 0.000 0.659 134 G HN 0.397 nan 8.290 nan 0.000 0.533 135 K N -0.677 119.725 120.400 0.004 0.000 2.477 135 K HA 0.706 5.027 4.320 0.001 0.000 0.255 135 K C -0.438 176.215 176.600 0.088 0.000 0.952 135 K CA -1.114 55.192 56.287 0.032 0.000 0.826 135 K CB 2.899 35.418 32.500 0.032 0.000 1.331 135 K HN 0.082 nan 8.250 nan 0.000 0.437 136 V N 2.626 122.593 119.914 0.088 0.000 2.509 136 V HA 0.522 4.642 4.120 0.001 0.000 0.284 136 V C -0.080 176.187 176.094 0.288 0.000 1.047 136 V CA -0.605 61.803 62.300 0.180 0.000 0.952 136 V CB 0.685 32.589 31.823 0.136 0.000 0.988 136 V HN 0.822 nan 8.190 nan 0.000 0.469 137 M N 3.647 123.449 119.600 0.337 0.000 2.470 137 M HA 0.819 5.300 4.480 0.001 0.000 0.285 137 M C -1.357 175.125 176.300 0.302 0.000 1.213 137 M CA -0.897 54.623 55.300 0.368 0.000 0.901 137 M CB 2.687 35.465 32.600 0.296 0.000 1.718 137 M HN 0.672 nan 8.290 nan 0.000 0.469 138 K N 0.045 120.602 120.400 0.263 0.000 2.546 138 K HA 0.769 5.090 4.320 0.001 0.000 0.264 138 K C -3.441 173.213 176.600 0.091 0.000 0.937 138 K CA -1.782 54.588 56.287 0.139 0.000 0.833 138 K CB 2.004 34.529 32.500 0.042 0.000 1.378 138 K HN 0.259 nan 8.250 nan 0.000 0.432 139 P HA -0.061 nan 4.420 nan 0.000 0.265 139 P C 0.351 177.603 177.300 -0.080 0.000 1.193 139 P CA -0.418 62.673 63.100 -0.015 0.000 0.765 139 P CB 0.457 32.066 31.700 -0.152 0.000 0.823 140 L N 4.917 126.159 121.223 0.032 0.000 2.083 140 L HA -0.196 4.144 4.340 0.001 0.000 0.209 140 L C 2.292 179.171 176.870 0.014 0.000 1.083 140 L CA 1.838 56.699 54.840 0.034 0.000 0.752 140 L CB -1.272 40.846 42.059 0.097 0.000 0.899 140 L HN 0.542 nan 8.230 nan 0.000 0.433 141 H N -1.597 117.494 119.070 0.035 0.000 2.489 141 H HA 0.020 4.577 4.556 0.001 0.000 0.293 141 H C 0.449 175.792 175.328 0.026 0.000 1.066 141 H CA 0.667 56.732 56.048 0.028 0.000 1.305 141 H CB -1.121 28.660 29.762 0.032 0.000 1.386 141 H HN 0.210 nan 8.280 nan 0.000 0.551 142 V N 3.867 123.569 119.914 -0.353 0.000 2.381 142 V HA 0.029 4.150 4.120 0.001 0.000 0.257 142 V C 0.224 176.252 176.094 -0.109 0.000 1.057 142 V CA -0.168 62.003 62.300 -0.215 0.000 1.013 142 V CB 0.315 31.991 31.823 -0.245 0.000 1.069 142 V HN 0.188 nan 8.190 nan 0.000 0.484 143 K N 4.870 125.241 120.400 -0.049 0.000 2.250 143 K HA 0.664 4.985 4.320 0.001 0.000 0.280 143 K C 0.414 176.983 176.600 -0.051 0.000 1.098 143 K CA 0.130 56.389 56.287 -0.045 0.000 0.916 143 K CB 1.418 33.910 32.500 -0.014 0.000 1.209 143 K HN 0.848 nan 8.250 nan 0.000 0.461 144 G N 0.599 109.352 108.800 -0.078 0.000 2.570 144 G HA2 0.386 4.347 3.960 0.001 0.000 0.310 144 G HA3 0.386 4.347 3.960 0.001 0.000 0.310 144 G C -1.410 173.433 174.900 -0.095 0.000 1.266 144 G CA -0.494 44.562 45.100 -0.073 0.000 0.825 144 G HN 0.218 nan 8.290 nan 0.000 0.483 145 T N 1.035 115.541 114.554 -0.079 0.000 2.824 145 T HA 0.515 4.866 4.350 0.001 0.000 0.282 145 T C 0.227 174.888 174.700 -0.066 0.000 0.993 145 T CA -0.275 61.776 62.100 -0.082 0.000 0.967 145 T CB 1.517 70.355 68.868 -0.050 0.000 0.960 145 T HN 0.472 nan 8.240 nan 0.000 0.441 146 I N 2.632 123.154 120.570 -0.079 0.000 2.662 146 I HA -0.015 4.156 4.170 0.001 0.000 0.285 146 I C 0.629 176.760 176.117 0.023 0.000 1.161 146 I CA 0.022 61.307 61.300 -0.025 0.000 1.415 146 I CB 0.257 38.237 38.000 -0.033 0.000 1.385 146 I HN 0.649 nan 8.210 nan 0.000 0.552 147 D N 7.124 127.559 120.400 0.058 0.000 2.600 147 D HA 0.028 4.668 4.640 0.001 0.000 0.226 147 D C -0.445 175.931 176.300 0.127 0.000 1.119 147 D CA 0.651 54.692 54.000 0.069 0.000 1.051 147 D CB -0.150 40.688 40.800 0.065 0.000 1.106 147 D HN 0.364 nan 8.370 nan 0.000 0.491 148 H N 2.495 121.545 119.070 -0.033 0.000 3.163 148 H HA 0.131 4.688 4.556 0.001 0.000 0.322 148 H C -2.301 172.987 175.328 -0.065 0.000 1.047 148 H CA -1.098 54.907 56.048 -0.071 0.000 1.418 148 H CB 2.091 31.713 29.762 -0.234 0.000 2.016 148 H HN 0.050 nan 8.280 nan 0.000 0.454 149 P HA -0.138 nan 4.420 nan 0.000 0.218 149 P C 1.017 178.362 177.300 0.075 0.000 1.146 149 P CA 1.000 64.079 63.100 -0.035 0.000 0.813 149 P CB 0.810 32.440 31.700 -0.117 0.000 0.778 150 V N -0.466 119.597 119.914 0.248 0.000 2.690 150 V HA -0.030 4.091 4.120 0.001 0.000 0.240 150 V C 2.803 178.948 176.094 0.084 0.000 1.078 150 V CA 0.629 63.022 62.300 0.154 0.000 1.102 150 V CB -1.020 30.895 31.823 0.153 0.000 0.800 150 V HN -0.056 nan 8.190 nan 0.000 0.479 151 L N 1.497 122.741 121.223 0.035 0.000 2.079 151 L HA -0.156 4.185 4.340 0.001 0.000 0.210 151 L C 2.687 179.606 176.870 0.081 0.000 1.081 151 L CA 2.000 56.787 54.840 -0.088 0.000 0.752 151 L CB -0.766 41.057 42.059 -0.394 0.000 0.896 151 L HN 0.582 nan 8.230 nan 0.000 0.433 152 S N -0.687 115.060 115.700 0.078 0.000 2.474 152 S HA -0.121 4.350 4.470 0.001 0.000 0.235 152 S C 1.709 176.359 174.600 0.083 0.000 0.997 152 S CA 0.628 58.869 58.200 0.067 0.000 0.949 152 S CB -0.165 63.054 63.200 0.032 0.000 0.766 152 S HN 0.430 nan 8.310 nan 0.000 0.517 153 K N 0.506 120.955 120.400 0.081 0.000 2.379 153 K HA 0.309 4.630 4.320 0.001 0.000 0.194 153 K C 0.354 176.998 176.600 0.074 0.000 1.031 153 K CA -0.104 56.221 56.287 0.064 0.000 1.037 153 K CB -0.048 32.475 32.500 0.037 0.000 0.824 153 K HN 0.426 nan 8.250 nan 0.000 0.516 154 L N 1.695 122.976 121.223 0.096 0.000 2.473 154 L HA 0.092 4.432 4.340 0.001 0.000 0.268 154 L C 0.644 177.555 176.870 0.070 0.000 1.215 154 L CA -0.101 54.752 54.840 0.020 0.000 0.823 154 L CB 0.074 42.064 42.059 -0.115 0.000 1.099 154 L HN -0.036 nan 8.230 nan 0.000 0.483 155 K N 1.844 122.214 120.400 -0.050 0.000 2.267 155 K HA 0.295 4.616 4.320 0.001 0.000 0.282 155 K C -1.159 175.364 176.600 -0.128 0.000 1.078 155 K CA -0.400 55.876 56.287 -0.018 0.000 0.903 155 K CB 0.329 32.803 32.500 -0.043 0.000 1.111 155 K HN 0.198 nan 8.250 nan 0.000 0.475 156 F N 1.881 121.770 119.950 -0.100 0.000 2.410 156 F HA 0.162 4.690 4.527 0.001 0.000 0.348 156 F C 0.859 176.513 175.800 -0.245 0.000 1.106 156 F CA -0.042 57.860 58.000 -0.164 0.000 1.163 156 F CB 1.612 40.539 39.000 -0.121 0.000 1.129 156 F HN 0.305 nan 8.300 nan 0.000 0.516 157 T N 4.075 118.406 114.554 -0.371 0.000 2.767 157 T HA 0.185 4.536 4.350 0.001 0.000 0.288 157 T C -0.195 174.222 174.700 -0.471 0.000 0.963 157 T CA -0.776 61.029 62.100 -0.491 0.000 1.019 157 T CB 0.679 69.083 68.868 -0.772 0.000 0.923 157 T HN 0.418 nan 8.240 nan 0.000 0.468 158 K N 2.218 122.516 120.400 -0.171 0.000 2.258 158 K HA 0.342 4.662 4.320 0.001 0.000 0.284 158 K C -0.199 176.443 176.600 0.069 0.000 1.051 158 K CA -0.311 55.959 56.287 -0.029 0.000 0.923 158 K CB 0.550 33.054 32.500 0.007 0.000 1.046 158 K HN 0.494 nan 8.250 nan 0.000 0.474 159 S N 3.015 118.826 115.700 0.185 0.000 2.269 159 S HA 0.141 4.612 4.470 0.001 0.000 0.194 159 S C 0.340 175.085 174.600 0.241 0.000 1.547 159 S CA -0.667 57.711 58.200 0.297 0.000 1.186 159 S CB 0.526 64.025 63.200 0.498 0.000 1.069 159 S HN 0.731 nan 8.310 nan 0.000 0.473 160 S N 2.676 118.462 115.700 0.143 0.000 2.399 160 S HA -0.076 4.395 4.470 0.001 0.000 0.231 160 S C 2.097 176.713 174.600 0.026 0.000 1.022 160 S CA 1.193 59.444 58.200 0.085 0.000 0.983 160 S CB -0.197 63.032 63.200 0.049 0.000 0.803 160 S HN 0.875 nan 8.310 nan 0.000 0.480 161 A N -0.406 122.393 122.820 -0.036 0.000 2.248 161 A HA 0.055 4.376 4.320 0.001 0.000 0.210 161 A C 0.869 178.103 177.584 -0.584 0.000 1.174 161 A CA 0.829 52.677 52.037 -0.315 0.000 0.750 161 A CB -0.389 18.349 19.000 -0.437 0.000 0.780 161 A HN 0.624 nan 8.150 nan 0.000 0.478 162 Y N -2.428 117.918 120.300 0.077 0.000 2.728 162 Y HA 0.207 4.758 4.550 0.001 0.000 0.256 162 Y C 0.487 176.441 175.900 0.090 0.000 1.112 162 Y CA -0.562 57.584 58.100 0.076 0.000 1.240 162 Y CB 0.521 39.037 38.460 0.093 0.000 1.337 162 Y HN 0.330 nan 8.280 nan 0.000 0.559 163 D N 0.510 121.033 120.400 0.204 0.000 2.837 163 D HA -0.167 4.473 4.640 0.001 0.000 0.230 163 D C -0.617 175.813 176.300 0.217 0.000 1.152 163 D CA 0.833 54.948 54.000 0.193 0.000 0.736 163 D CB -0.546 40.366 40.800 0.187 0.000 1.084 163 D HN 0.051 nan 8.370 nan 0.000 0.429 164 M N 0.472 120.230 119.600 0.263 0.000 2.528 164 M HA 0.459 4.940 4.480 0.001 0.000 0.321 164 M C -0.003 176.483 176.300 0.311 0.000 1.153 164 M CA -0.489 54.983 55.300 0.287 0.000 0.951 164 M CB 1.879 34.670 32.600 0.318 0.000 1.705 164 M HN 0.117 nan 8.290 nan 0.000 0.451 165 E N 3.224 123.606 120.200 0.303 0.000 2.283 165 E HA 0.559 4.910 4.350 0.001 0.000 0.258 165 E C -1.962 174.900 176.600 0.437 0.000 0.893 165 E CA -0.320 56.225 56.400 0.243 0.000 0.798 165 E CB 1.431 31.205 29.700 0.123 0.000 1.242 165 E HN 0.490 nan 8.360 nan 0.000 0.414 166 F N 1.988 122.117 119.950 0.299 0.000 2.588 166 F HA 0.934 5.461 4.527 0.001 0.000 0.314 166 F C -1.017 174.660 175.800 -0.204 0.000 1.069 166 F CA -0.970 57.121 58.000 0.152 0.000 0.931 166 F CB 1.379 40.421 39.000 0.070 0.000 1.260 166 F HN 0.347 nan 8.300 nan 0.000 0.465 167 A N 1.750 124.293 122.820 -0.461 0.000 2.527 167 A HA 0.583 4.904 4.320 0.001 0.000 0.293 167 A C -1.424 176.016 177.584 -0.239 0.000 1.117 167 A CA -0.948 50.715 52.037 -0.624 0.000 0.723 167 A CB 1.800 19.970 19.000 -1.384 0.000 1.313 167 A HN 0.915 nan 8.150 nan 0.000 0.411 168 Q N 1.097 120.800 119.800 -0.162 0.000 2.286 168 Q HA 0.394 4.735 4.340 0.001 0.000 0.257 168 Q C -0.914 175.030 176.000 -0.092 0.000 0.941 168 Q CA -0.253 55.503 55.803 -0.077 0.000 0.912 168 Q CB 0.505 29.216 28.738 -0.044 0.000 1.192 168 Q HN 0.712 nan 8.270 nan 0.000 0.410 169 L N 6.502 127.691 121.223 -0.056 0.000 2.499 169 L HA 0.114 4.455 4.340 0.001 0.000 0.273 169 L C -1.979 174.864 176.870 -0.046 0.000 1.195 169 L CA -1.510 53.300 54.840 -0.050 0.000 0.882 169 L CB 0.379 42.428 42.059 -0.017 0.000 1.133 169 L HN 0.521 nan 8.230 nan 0.000 0.483 170 P HA -0.055 nan 4.420 nan 0.000 0.268 170 P C 1.007 178.294 177.300 -0.022 0.000 1.205 170 P CA -0.289 62.790 63.100 -0.035 0.000 0.771 170 P CB 0.667 32.348 31.700 -0.033 0.000 0.858 171 V N 1.797 121.700 119.914 -0.017 0.000 2.277 171 V HA -0.390 3.731 4.120 0.001 0.000 0.255 171 V C 1.853 177.942 176.094 -0.007 0.000 1.074 171 V CA 2.494 64.787 62.300 -0.012 0.000 1.058 171 V CB -1.663 30.154 31.823 -0.010 0.000 0.656 171 V HN 0.688 nan 8.190 nan 0.000 0.449 172 N N 0.466 119.164 118.700 -0.003 0.000 2.022 172 N HA -0.218 4.523 4.740 0.001 0.000 0.194 172 N C 2.021 177.536 175.510 0.007 0.000 1.057 172 N CA 2.265 55.317 53.050 0.004 0.000 0.849 172 N CB -0.242 38.251 38.487 0.010 0.000 1.044 172 N HN 0.495 nan 8.380 nan 0.000 0.424 173 M N 0.712 120.317 119.600 0.009 0.000 2.331 173 M HA -0.127 4.354 4.480 0.001 0.000 0.260 173 M C 1.969 178.277 176.300 0.012 0.000 1.072 173 M CA 1.133 56.444 55.300 0.019 0.000 1.065 173 M CB -0.230 32.376 32.600 0.009 0.000 1.392 173 M HN 0.202 nan 8.290 nan 0.000 0.427 174 R N 0.034 120.534 120.500 0.001 0.000 2.185 174 R HA -0.170 4.171 4.340 0.001 0.000 0.247 174 R C 2.304 178.599 176.300 -0.008 0.000 1.159 174 R CA 1.882 57.980 56.100 -0.004 0.000 0.988 174 R CB -0.768 29.526 30.300 -0.010 0.000 0.871 174 R HN 0.554 nan 8.270 nan 0.000 0.458 175 S N 0.155 115.850 115.700 -0.008 0.000 2.425 175 S HA -0.038 4.433 4.470 0.001 0.000 0.225 175 S C 0.585 175.167 174.600 -0.029 0.000 1.024 175 S CA 0.310 58.501 58.200 -0.015 0.000 0.951 175 S CB 0.192 63.385 63.200 -0.011 0.000 0.796 175 S HN 0.104 nan 8.310 nan 0.000 0.498 176 E N 2.147 122.332 120.200 -0.025 0.000 1.932 176 E HA 0.739 5.090 4.350 0.001 0.000 0.259 176 E C -0.386 176.165 176.600 -0.083 0.000 1.099 176 E CA 0.083 56.448 56.400 -0.057 0.000 0.970 176 E CB 0.667 30.354 29.700 -0.022 0.000 1.143 176 E HN 0.577 nan 8.360 nan 0.000 0.441 177 A N 1.782 124.527 122.820 -0.124 0.000 2.606 177 A HA 0.668 4.989 4.320 0.001 0.000 0.293 177 A C -1.035 176.467 177.584 -0.137 0.000 1.082 177 A CA -0.813 51.156 52.037 -0.114 0.000 0.685 177 A CB 0.621 19.618 19.000 -0.006 0.000 1.284 177 A HN 0.274 nan 8.150 nan 0.000 0.408 178 F N 0.625 120.575 119.950 -0.001 0.000 2.234 178 F HA 0.627 5.155 4.527 0.001 0.000 0.292 178 F C 1.241 177.024 175.800 -0.028 0.000 1.187 178 F CA 0.719 58.716 58.000 -0.005 0.000 1.128 178 F CB 0.935 39.941 39.000 0.010 0.000 1.507 178 F HN 0.555 nan 8.300 nan 0.000 0.512 179 T N -1.680 113.006 114.554 0.220 0.000 3.172 179 T HA 0.443 4.794 4.350 0.001 0.000 0.320 179 T C -0.680 174.023 174.700 0.005 0.000 1.085 179 T CA -1.157 60.974 62.100 0.052 0.000 1.052 179 T CB 0.984 69.877 68.868 0.041 0.000 1.107 179 T HN 0.659 nan 8.240 nan 0.000 0.458 180 S N 1.684 117.292 115.700 -0.153 0.000 2.624 180 S HA 0.752 5.223 4.470 0.001 0.000 0.263 180 S C -0.052 174.508 174.600 -0.067 0.000 1.287 180 S CA -0.578 57.497 58.200 -0.208 0.000 0.990 180 S CB 1.453 64.064 63.200 -0.981 0.000 0.950 180 S HN 0.982 nan 8.310 nan 0.000 0.561 181 T N -0.159 114.481 114.554 0.144 0.000 3.071 181 T HA 0.414 4.765 4.350 0.001 0.000 0.311 181 T C 0.604 175.522 174.700 0.365 0.000 1.042 181 T CA -0.218 61.992 62.100 0.184 0.000 1.028 181 T CB 1.547 70.515 68.868 0.167 0.000 1.068 181 T HN 0.736 nan 8.240 nan 0.000 0.451 182 S N 3.215 119.081 115.700 0.277 0.000 2.336 182 S HA 0.218 4.688 4.470 0.001 0.000 0.216 182 S C 1.315 176.074 174.600 0.266 0.000 1.032 182 S CA 1.094 59.480 58.200 0.311 0.000 0.973 182 S CB -0.763 62.540 63.200 0.172 0.000 0.888 182 S HN 0.971 nan 8.310 nan 0.000 0.455 183 G N 2.167 111.074 108.800 0.178 0.000 2.389 183 G HA2 0.432 4.393 3.960 0.001 0.000 0.287 183 G HA3 0.432 4.393 3.960 0.001 0.000 0.287 183 G C -0.695 174.334 174.900 0.214 0.000 1.126 183 G CA -0.206 44.968 45.100 0.124 0.000 1.073 183 G HN 0.862 nan 8.290 nan 0.000 0.429 184 H N 1.589 120.728 119.070 0.115 0.000 3.108 184 H HA 0.567 5.123 4.556 0.001 0.000 0.329 184 H C -2.492 172.992 175.328 0.259 0.000 0.978 184 H CA -1.966 54.180 56.048 0.164 0.000 1.413 184 H CB 1.742 31.510 29.762 0.010 0.000 1.670 184 H HN 0.350 nan 8.280 nan 0.000 0.512 185 P HA 0.108 nan 4.420 nan 0.000 0.286 185 P C -0.306 177.234 177.300 0.401 0.000 1.293 185 P CA -0.580 62.669 63.100 0.247 0.000 0.770 185 P CB 1.419 33.212 31.700 0.155 0.000 1.206 186 E N -0.930 119.378 120.200 0.180 0.000 2.397 186 E HA 0.449 4.799 4.350 0.001 0.000 0.254 186 E C 0.614 177.282 176.600 0.113 0.000 1.231 186 E CA -0.059 56.411 56.400 0.116 0.000 0.954 186 E CB -0.044 29.606 29.700 -0.084 0.000 1.024 186 E HN 0.837 nan 8.360 nan 0.000 0.481 187 G N -0.295 108.498 108.800 -0.011 0.000 2.331 187 G HA2 -0.022 3.938 3.960 0.001 0.000 0.402 187 G HA3 -0.022 3.938 3.960 0.001 0.000 0.402 187 G C -1.397 173.307 174.900 -0.326 0.000 1.275 187 G CA -1.051 43.955 45.100 -0.156 0.000 1.003 187 G HN 0.262 nan 8.290 nan 0.000 0.500 188 F N 0.064 119.934 119.950 -0.133 0.000 2.397 188 F HA 0.801 5.328 4.527 0.001 0.000 0.331 188 F C 0.491 176.061 175.800 -0.382 0.000 1.090 188 F CA -0.061 57.887 58.000 -0.086 0.000 1.065 188 F CB 1.384 40.379 39.000 -0.009 0.000 1.184 188 F HN 0.482 nan 8.300 nan 0.000 0.499 189 Y N 0.003 120.485 120.300 0.302 0.000 2.693 189 Y HA 0.436 4.987 4.550 0.001 0.000 0.331 189 Y C -0.108 175.915 175.900 0.205 0.000 1.092 189 Y CA -1.238 56.983 58.100 0.201 0.000 1.131 189 Y CB 1.363 39.906 38.460 0.138 0.000 1.318 189 Y HN 0.410 nan 8.280 nan 0.000 0.510 190 N N 0.608 119.502 118.700 0.324 0.000 2.362 190 N HA 0.353 5.094 4.740 0.001 0.000 0.299 190 N C -1.633 174.080 175.510 0.339 0.000 1.170 190 N CA -0.464 52.752 53.050 0.277 0.000 0.825 190 N CB 2.823 41.419 38.487 0.182 0.000 1.299 190 N HN 0.726 nan 8.380 nan 0.000 0.502 191 W N 0.950 122.282 121.300 0.053 0.000 2.982 191 W HA 0.215 4.875 4.660 0.001 0.000 0.344 191 W C 0.369 176.891 176.519 0.005 0.000 1.215 191 W CA -0.338 57.023 57.345 0.025 0.000 1.182 191 W CB -0.216 29.266 29.460 0.037 0.000 1.437 191 W HN 0.590 nan 8.180 nan 0.000 0.570 192 H N 0.868 119.649 119.070 -0.481 0.000 2.325 192 H HA -0.206 4.351 4.556 0.001 0.000 0.293 192 H C 1.077 175.916 175.328 -0.815 0.000 1.106 192 H CA 2.734 58.342 56.048 -0.734 0.000 1.247 192 H CB -0.136 29.046 29.762 -0.966 0.000 1.359 192 H HN 0.380 nan 8.280 nan 0.000 0.488 193 H N 0.001 118.501 119.070 -0.949 0.000 2.555 193 H HA 0.222 4.779 4.556 0.001 0.000 0.283 193 H C 1.345 176.600 175.328 -0.122 0.000 1.037 193 H CA 0.654 56.413 56.048 -0.481 0.000 1.169 193 H CB 0.105 29.653 29.762 -0.356 0.000 1.375 193 H HN 0.628 nan 8.280 nan 0.000 0.582 194 G N 0.309 109.125 108.800 0.027 0.000 2.384 194 G HA2 -0.058 3.903 3.960 0.001 0.000 0.200 194 G HA3 -0.058 3.903 3.960 0.001 0.000 0.200 194 G C -0.820 174.300 174.900 0.366 0.000 1.205 194 G CA -0.482 44.723 45.100 0.175 0.000 1.116 194 G HN 0.473 nan 8.290 nan 0.000 0.547 195 A N -0.259 122.730 122.820 0.281 0.000 2.451 195 A HA 0.632 4.953 4.320 0.001 0.000 0.266 195 A C 0.724 178.554 177.584 0.410 0.000 1.119 195 A CA 0.613 52.841 52.037 0.318 0.000 0.786 195 A CB 0.200 19.300 19.000 0.167 0.000 1.061 195 A HN 1.765 nan 8.150 nan 0.000 0.503 196 V N 2.228 122.379 119.914 0.395 0.000 3.336 196 V HA 0.540 4.660 4.120 0.001 0.000 0.314 196 V C 0.351 176.689 176.094 0.405 0.000 1.088 196 V CA -0.588 61.870 62.300 0.263 0.000 1.033 196 V CB 1.520 33.391 31.823 0.081 0.000 1.181 196 V HN 0.942 nan 8.190 nan 0.000 0.449 197 Q N 0.553 120.540 119.800 0.312 0.000 2.406 197 Q HA 0.279 4.619 4.340 0.001 0.000 0.244 197 Q C -2.160 173.921 176.000 0.135 0.000 0.884 197 Q CA -0.617 55.244 55.803 0.097 0.000 0.813 197 Q CB 1.356 30.033 28.738 -0.101 0.000 1.368 197 Q HN 0.726 nan 8.270 nan 0.000 0.439 198 Y N 2.703 123.008 120.300 0.009 0.000 2.436 198 Y HA 0.369 4.920 4.550 0.001 0.000 0.336 198 Y C -0.761 174.999 175.900 -0.234 0.000 1.049 198 Y CA -0.124 57.809 58.100 -0.277 0.000 1.294 198 Y CB 0.837 39.222 38.460 -0.125 0.000 1.179 198 Y HN 0.541 nan 8.280 nan 0.000 0.520 199 S N 2.807 118.261 115.700 -0.412 0.000 2.680 199 S HA 0.486 4.957 4.470 0.001 0.000 0.262 199 S C 0.071 174.425 174.600 -0.410 0.000 1.138 199 S CA -0.623 57.358 58.200 -0.366 0.000 1.072 199 S CB 0.755 63.828 63.200 -0.212 0.000 1.097 199 S HN 1.443 nan 8.310 nan 0.000 0.468 200 G N 1.418 109.950 108.800 -0.447 0.000 2.314 200 G HA2 0.196 4.157 3.960 0.001 0.000 0.292 200 G HA3 0.196 4.157 3.960 0.001 0.000 0.292 200 G C 1.267 175.932 174.900 -0.391 0.000 1.059 200 G CA 0.595 45.483 45.100 -0.352 0.000 0.982 200 G HN 2.506 nan 8.290 nan 0.000 0.505 201 G N -1.131 107.278 108.800 -0.652 0.000 2.184 201 G HA2 -0.152 3.808 3.960 0.001 0.000 0.264 201 G HA3 -0.152 3.808 3.960 0.001 0.000 0.264 201 G C 0.387 175.148 174.900 -0.231 0.000 0.975 201 G CA 1.317 46.151 45.100 -0.442 0.000 0.642 201 G HN 2.086 nan 8.290 nan 0.000 0.536 202 R N -1.049 119.268 120.500 -0.305 0.000 2.575 202 R HA 0.709 5.049 4.340 0.001 0.000 0.293 202 R C -0.678 175.540 176.300 -0.138 0.000 0.983 202 R CA -1.175 54.842 56.100 -0.138 0.000 0.887 202 R CB 1.023 31.275 30.300 -0.081 0.000 1.184 202 R HN 0.003 nan 8.270 nan 0.000 0.445 203 F N 1.529 121.527 119.950 0.081 0.000 2.418 203 F HA 0.362 4.889 4.527 0.001 0.000 0.341 203 F C 0.720 176.500 175.800 -0.032 0.000 1.120 203 F CA 0.304 58.316 58.000 0.019 0.000 1.232 203 F CB 1.732 40.660 39.000 -0.119 0.000 1.175 203 F HN 0.636 nan 8.300 nan 0.000 0.569 204 T N 1.916 116.563 114.554 0.156 0.000 2.971 204 T HA 0.721 5.071 4.350 0.001 0.000 0.304 204 T C -0.786 173.985 174.700 0.120 0.000 1.038 204 T CA -0.826 61.333 62.100 0.098 0.000 1.007 204 T CB 1.194 70.101 68.868 0.064 0.000 1.055 204 T HN 0.639 nan 8.240 nan 0.000 0.451 205 I N -0.310 120.330 120.570 0.116 0.000 2.846 205 I HA 0.780 4.951 4.170 0.001 0.000 0.307 205 I C -2.769 173.446 176.117 0.165 0.000 1.053 205 I CA -3.356 58.040 61.300 0.161 0.000 1.050 205 I CB 2.427 40.530 38.000 0.172 0.000 1.239 205 I HN 0.317 nan 8.210 nan 0.000 0.439 206 P HA -0.027 nan 4.420 nan 0.000 0.268 206 P C -0.835 176.536 177.300 0.119 0.000 1.208 206 P CA -0.090 63.088 63.100 0.129 0.000 0.777 206 P CB 0.621 32.392 31.700 0.118 0.000 0.875 207 R N 1.252 121.808 120.500 0.093 0.000 2.491 207 R HA 0.296 4.637 4.340 0.001 0.000 0.283 207 R C 1.159 177.491 176.300 0.054 0.000 1.072 207 R CA 1.033 57.182 56.100 0.082 0.000 1.048 207 R CB -0.580 29.761 30.300 0.068 0.000 0.983 207 R HN 0.860 nan 8.270 nan 0.000 0.450 208 G N 2.056 110.879 108.800 0.037 0.000 2.176 208 G HA2 -0.236 3.724 3.960 0.001 0.000 0.232 208 G HA3 -0.236 3.724 3.960 0.001 0.000 0.232 208 G C 0.298 175.166 174.900 -0.054 0.000 0.986 208 G CA 0.107 45.203 45.100 -0.007 0.000 0.643 208 G HN 0.488 nan 8.290 nan 0.000 0.522 209 V N 0.455 120.343 119.914 -0.043 0.000 2.788 209 V HA 0.439 4.560 4.120 0.001 0.000 0.241 209 V C 2.050 177.983 176.094 -0.268 0.000 1.083 209 V CA 1.446 63.674 62.300 -0.120 0.000 1.103 209 V CB 0.009 31.856 31.823 0.039 0.000 0.800 209 V HN 0.771 nan 8.190 nan 0.000 0.476 210 G N -0.501 108.164 108.800 -0.224 0.000 2.467 210 G HA2 0.555 4.516 3.960 0.001 0.000 0.257 210 G HA3 0.555 4.516 3.960 0.001 0.000 0.257 210 G C -0.085 174.114 174.900 -1.168 0.000 1.227 210 G CA 0.616 45.236 45.100 -0.799 0.000 0.835 210 G HN 0.657 nan 8.290 nan 0.000 0.556 211 G N -0.039 107.863 108.800 -1.496 0.000 2.489 211 G HA2 0.460 4.421 3.960 0.001 0.000 0.305 211 G HA3 0.460 4.421 3.960 0.001 0.000 0.305 211 G C -0.832 173.721 174.900 -0.579 0.000 1.311 211 G CA -1.044 43.456 45.100 -1.000 0.000 0.813 211 G HN 0.656 nan 8.290 nan 0.000 0.480 212 R N -0.029 120.345 120.500 -0.210 0.000 2.484 212 R HA 0.404 4.745 4.340 0.001 0.000 0.293 212 R C 1.276 177.600 176.300 0.040 0.000 1.023 212 R CA 1.793 57.907 56.100 0.023 0.000 1.037 212 R CB 0.003 30.327 30.300 0.041 0.000 0.951 212 R HN 1.940 nan 8.270 nan 0.000 0.418 213 G N 3.630 112.510 108.800 0.133 0.000 2.195 213 G HA2 -0.194 3.766 3.960 0.001 0.000 0.224 213 G HA3 -0.194 3.766 3.960 0.001 0.000 0.224 213 G C 0.354 175.418 174.900 0.273 0.000 0.990 213 G CA 0.172 45.355 45.100 0.139 0.000 0.639 213 G HN 0.680 nan 8.290 nan 0.000 0.514 214 D N 0.475 121.043 120.400 0.279 0.000 2.339 214 D HA 0.230 4.871 4.640 0.001 0.000 0.217 214 D C 1.094 177.729 176.300 0.557 0.000 1.050 214 D CA 0.846 55.078 54.000 0.385 0.000 0.856 214 D CB 0.595 41.614 40.800 0.365 0.000 0.922 214 D HN 0.357 nan 8.370 nan 0.000 0.518 215 S N -0.923 115.080 115.700 0.506 0.000 2.499 215 S HA 0.447 4.917 4.470 0.001 0.000 0.275 215 S C 1.142 175.924 174.600 0.303 0.000 1.257 215 S CA 0.543 58.993 58.200 0.418 0.000 1.050 215 S CB 0.839 64.282 63.200 0.405 0.000 0.937 215 S HN 0.387 nan 8.310 nan 0.000 0.490 216 G N 5.055 114.000 108.800 0.243 0.000 2.541 216 G HA2 -0.186 3.775 3.960 0.001 0.000 0.201 216 G HA3 -0.186 3.775 3.960 0.001 0.000 0.201 216 G C -0.085 174.916 174.900 0.168 0.000 1.026 216 G CA -0.241 44.980 45.100 0.201 0.000 0.687 216 G HN 0.898 nan 8.290 nan 0.000 0.492 217 R N 2.108 122.707 120.500 0.164 0.000 2.590 217 R HA 0.485 4.826 4.340 0.001 0.000 0.274 217 R C -2.436 173.906 176.300 0.069 0.000 1.061 217 R CA -0.817 55.321 56.100 0.064 0.000 1.081 217 R CB 0.370 30.653 30.300 -0.029 0.000 0.984 217 R HN 0.307 nan 8.270 nan 0.000 0.448 218 P HA 0.219 nan 4.420 nan 0.000 0.279 218 P C -0.550 176.707 177.300 -0.072 0.000 1.252 218 P CA -0.377 62.629 63.100 -0.157 0.000 0.811 218 P CB 1.043 32.491 31.700 -0.420 0.000 1.035 219 I N 2.808 123.256 120.570 -0.202 0.000 2.404 219 I HA 0.433 4.604 4.170 0.001 0.000 0.293 219 I C 0.598 176.607 176.117 -0.180 0.000 0.992 219 I CA -0.723 60.451 61.300 -0.211 0.000 1.149 219 I CB 1.261 38.901 38.000 -0.600 0.000 1.315 219 I HN 0.296 nan 8.210 nan 0.000 0.446 220 M N 3.272 122.867 119.600 -0.008 0.000 2.575 220 M HA 0.549 5.029 4.480 0.001 0.000 0.284 220 M C -1.531 174.900 176.300 0.219 0.000 1.253 220 M CA -0.922 54.412 55.300 0.055 0.000 0.861 220 M CB 2.075 34.701 32.600 0.044 0.000 1.733 220 M HN 0.451 nan 8.290 nan 0.000 0.462 221 D N 0.852 121.399 120.400 0.246 0.000 2.376 221 D HA 0.227 4.867 4.640 0.001 0.000 0.268 221 D C 0.260 176.652 176.300 0.153 0.000 1.252 221 D CA -0.264 53.900 54.000 0.274 0.000 1.041 221 D CB 0.262 41.228 40.800 0.276 0.000 1.109 221 D HN 0.627 nan 8.370 nan 0.000 0.552 222 N N -1.281 117.481 118.700 0.102 0.000 2.446 222 N HA -0.071 4.670 4.740 0.001 0.000 0.179 222 N C 1.254 176.809 175.510 0.075 0.000 1.054 222 N CA 0.470 53.564 53.050 0.073 0.000 0.905 222 N CB -0.082 38.432 38.487 0.044 0.000 0.973 222 N HN 0.401 nan 8.380 nan 0.000 0.448 223 S N -0.638 115.114 115.700 0.088 0.000 2.527 223 S HA 0.169 4.639 4.470 0.001 0.000 0.222 223 S C 1.235 175.889 174.600 0.089 0.000 0.985 223 S CA 0.812 59.060 58.200 0.079 0.000 0.921 223 S CB -0.185 63.063 63.200 0.080 0.000 0.772 223 S HN 0.485 nan 8.310 nan 0.000 0.529 224 G N 0.853 109.719 108.800 0.110 0.000 2.144 224 G HA2 -0.187 3.774 3.960 0.001 0.000 0.218 224 G HA3 -0.187 3.774 3.960 0.001 0.000 0.218 224 G C -0.102 174.892 174.900 0.156 0.000 0.988 224 G CA -0.186 44.994 45.100 0.133 0.000 0.659 224 G HN 0.499 nan 8.290 nan 0.000 0.522 225 R N -0.269 120.311 120.500 0.132 0.000 2.404 225 R HA 0.601 4.942 4.340 0.001 0.000 0.291 225 R C 0.519 176.876 176.300 0.096 0.000 1.025 225 R CA -0.462 55.712 56.100 0.123 0.000 0.991 225 R CB 1.460 31.828 30.300 0.113 0.000 1.053 225 R HN 0.121 nan 8.270 nan 0.000 0.479 226 V N 4.109 124.068 119.914 0.075 0.000 2.455 226 V HA 0.017 4.138 4.120 0.001 0.000 0.273 226 V C 0.979 177.164 176.094 0.152 0.000 1.045 226 V CA -0.007 62.308 62.300 0.025 0.000 0.976 226 V CB 1.264 33.059 31.823 -0.047 0.000 0.993 226 V HN 0.647 nan 8.190 nan 0.000 0.475 227 V N 3.966 123.827 119.914 -0.089 0.000 2.685 227 V HA 0.379 4.500 4.120 0.001 0.000 0.244 227 V C 0.847 176.577 176.094 -0.606 0.000 1.054 227 V CA 1.541 63.634 62.300 -0.346 0.000 1.076 227 V CB 0.171 31.554 31.823 -0.733 0.000 0.725 227 V HN 0.979 nan 8.190 nan 0.000 0.467 228 A N -0.842 121.605 122.820 -0.622 0.000 2.564 228 A HA 0.779 5.099 4.320 0.001 0.000 0.291 228 A C -1.651 175.635 177.584 -0.497 0.000 1.102 228 A CA -0.487 51.080 52.037 -0.784 0.000 0.660 228 A CB 1.292 19.735 19.000 -0.928 0.000 1.283 228 A HN 0.086 nan 8.150 nan 0.000 0.430 229 I N 0.654 120.975 120.570 -0.416 0.000 2.498 229 I HA 0.441 4.612 4.170 0.001 0.000 0.290 229 I C -0.593 175.416 176.117 -0.180 0.000 1.032 229 I CA -1.085 60.096 61.300 -0.198 0.000 1.073 229 I CB 2.044 40.011 38.000 -0.056 0.000 1.251 229 I HN 0.375 nan 8.210 nan 0.000 0.426 230 V N 6.619 126.481 119.914 -0.086 0.000 2.649 230 V HA 0.243 4.364 4.120 0.001 0.000 0.292 230 V C 0.692 176.816 176.094 0.050 0.000 1.055 230 V CA 0.068 62.337 62.300 -0.052 0.000 1.023 230 V CB 1.558 33.416 31.823 0.058 0.000 0.992 230 V HN 0.680 nan 8.190 nan 0.000 0.480 231 L N 2.381 123.585 121.223 -0.032 0.000 2.758 231 L HA 0.601 4.942 4.340 0.001 0.000 0.234 231 L C 0.919 177.709 176.870 -0.134 0.000 1.049 231 L CA 0.760 55.630 54.840 0.050 0.000 0.908 231 L CB 0.705 42.780 42.059 0.027 0.000 1.362 231 L HN 0.842 nan 8.230 nan 0.000 0.499 232 G N -0.933 107.552 108.800 -0.525 0.000 2.489 232 G HA2 0.552 4.513 3.960 0.001 0.000 0.305 232 G HA3 0.552 4.513 3.960 0.001 0.000 0.305 232 G C -1.739 172.326 174.900 -1.393 0.000 1.311 232 G CA 0.029 44.479 45.100 -1.084 0.000 0.813 232 G HN 0.060 nan 8.290 nan 0.000 0.480 233 G N -1.544 106.522 108.800 -1.223 0.000 2.759 233 G HA2 0.770 4.731 3.960 0.001 0.000 0.297 233 G HA3 0.770 4.731 3.960 0.001 0.000 0.297 233 G C -1.000 173.794 174.900 -0.177 0.000 1.434 233 G CA 0.523 45.263 45.100 -0.600 0.000 0.980 233 G HN 1.681 nan 8.290 nan 0.000 0.531 234 A N 1.733 124.498 122.820 -0.091 0.000 2.304 234 A HA 0.689 5.010 4.320 0.001 0.000 0.314 234 A C -0.572 177.028 177.584 0.027 0.000 1.187 234 A CA -0.702 51.321 52.037 -0.022 0.000 0.810 234 A CB 0.912 19.885 19.000 -0.045 0.000 1.183 234 A HN 0.515 nan 8.150 nan 0.000 0.487 235 D N 2.645 123.080 120.400 0.059 0.000 2.339 235 D HA 0.126 4.766 4.640 0.001 0.000 0.256 235 D C -0.244 176.081 176.300 0.041 0.000 1.214 235 D CA 0.592 54.633 54.000 0.067 0.000 0.877 235 D CB 1.019 41.867 40.800 0.079 0.000 1.111 235 D HN 0.565 nan 8.370 nan 0.000 0.478 236 E N 1.475 121.698 120.200 0.037 0.000 2.282 236 E HA 0.322 4.673 4.350 0.001 0.000 0.247 236 E C 1.215 177.832 176.600 0.028 0.000 1.113 236 E CA -0.543 55.871 56.400 0.023 0.000 1.095 236 E CB 0.655 30.363 29.700 0.013 0.000 1.328 236 E HN 0.728 nan 8.360 nan 0.000 0.463 237 G N 2.096 110.914 108.800 0.030 0.000 4.825 237 G HA2 -0.427 3.533 3.960 0.001 0.000 0.224 237 G HA3 -0.427 3.533 3.960 0.001 0.000 0.224 237 G C 1.200 176.121 174.900 0.036 0.000 1.356 237 G CA 1.153 46.271 45.100 0.029 0.000 0.966 237 G HN 0.477 nan 8.290 nan 0.000 0.690 238 T N 0.659 115.237 114.554 0.040 0.000 2.975 238 T HA 0.435 4.786 4.350 0.001 0.000 0.261 238 T C 0.877 175.614 174.700 0.062 0.000 0.984 238 T CA 0.523 62.652 62.100 0.047 0.000 0.911 238 T CB 0.813 69.706 68.868 0.042 0.000 1.127 238 T HN 0.635 nan 8.240 nan 0.000 0.514 239 R N 1.012 121.551 120.500 0.064 0.000 2.837 239 R HA 0.635 4.976 4.340 0.001 0.000 0.271 239 R C -1.155 175.195 176.300 0.083 0.000 0.993 239 R CA -0.640 55.508 56.100 0.080 0.000 0.931 239 R CB 1.612 31.957 30.300 0.075 0.000 1.206 239 R HN -0.011 nan 8.270 nan 0.000 0.474 240 T N 1.122 115.741 114.554 0.109 0.000 2.767 240 T HA 0.437 4.788 4.350 0.001 0.000 0.284 240 T C -0.224 174.522 174.700 0.077 0.000 0.973 240 T CA -0.599 61.574 62.100 0.121 0.000 0.996 240 T CB 1.558 70.561 68.868 0.225 0.000 0.927 240 T HN 0.638 nan 8.240 nan 0.000 0.456 241 A N 3.978 126.817 122.820 0.032 0.000 2.331 241 A HA 0.669 4.990 4.320 0.001 0.000 0.283 241 A C -0.077 177.477 177.584 -0.051 0.000 1.142 241 A CA -0.613 51.425 52.037 0.001 0.000 0.812 241 A CB 0.117 19.107 19.000 -0.016 0.000 1.074 241 A HN 0.864 nan 8.150 nan 0.000 0.497 242 L N 1.850 123.042 121.223 -0.051 0.000 2.325 242 L HA 0.436 4.777 4.340 0.001 0.000 0.279 242 L C 0.743 177.524 176.870 -0.147 0.000 1.054 242 L CA -0.404 54.339 54.840 -0.162 0.000 0.804 242 L CB 1.828 43.780 42.059 -0.178 0.000 1.200 242 L HN 0.703 nan 8.230 nan 0.000 0.436 243 S N 3.114 118.666 115.700 -0.247 0.000 2.422 243 S HA 0.654 5.125 4.470 0.001 0.000 0.298 243 S C -0.499 173.995 174.600 -0.176 0.000 1.118 243 S CA -0.629 57.460 58.200 -0.186 0.000 1.083 243 S CB 0.447 63.511 63.200 -0.227 0.000 0.971 243 S HN 0.414 nan 8.310 nan 0.000 0.478 244 V N 2.477 122.316 119.914 -0.126 0.000 3.167 244 V HA 0.767 4.888 4.120 0.001 0.000 0.310 244 V C -0.749 175.264 176.094 -0.135 0.000 1.207 244 V CA -0.971 61.231 62.300 -0.162 0.000 1.059 244 V CB 1.635 33.298 31.823 -0.266 0.000 1.079 244 V HN 0.462 nan 8.190 nan 0.000 0.446 245 V N 1.187 120.986 119.914 -0.193 0.000 2.347 245 V HA 0.656 4.777 4.120 0.001 0.000 0.280 245 V C 0.274 176.042 176.094 -0.544 0.000 1.021 245 V CA 0.393 62.579 62.300 -0.190 0.000 0.847 245 V CB 0.931 32.714 31.823 -0.066 0.000 0.990 245 V HN 1.174 nan 8.190 nan 0.000 0.444 246 T N 4.453 118.692 114.554 -0.525 0.000 2.773 246 T HA 0.795 5.146 4.350 0.001 0.000 0.278 246 T C -1.875 172.428 174.700 -0.661 0.000 1.011 246 T CA -0.457 61.090 62.100 -0.923 0.000 1.014 246 T CB 1.431 70.035 68.868 -0.440 0.000 1.293 246 T HN 0.670 nan 8.240 nan 0.000 0.554 247 W N 1.383 122.697 121.300 0.023 0.000 3.138 247 W HA 0.622 5.283 4.660 0.001 0.000 0.331 247 W C -0.628 175.913 176.519 0.037 0.000 1.166 247 W CA -1.258 56.090 57.345 0.005 0.000 1.212 247 W CB -0.275 29.163 29.460 -0.038 0.000 1.399 247 W HN 0.861 nan 8.180 nan 0.000 0.514 248 N N 0.047 118.880 118.700 0.222 0.000 2.458 248 N HA 0.405 5.145 4.740 0.001 0.000 0.271 248 N C 0.879 176.461 175.510 0.120 0.000 1.210 248 N CA -0.061 53.070 53.050 0.135 0.000 0.978 248 N CB 1.507 40.044 38.487 0.083 0.000 1.206 248 N HN 0.370 nan 8.380 nan 0.000 0.536 249 S N -0.090 115.656 115.700 0.077 0.000 2.406 249 S HA -0.228 4.242 4.470 0.001 0.000 0.242 249 S C 1.102 175.728 174.600 0.043 0.000 1.079 249 S CA 1.433 59.666 58.200 0.055 0.000 1.133 249 S CB -0.451 62.769 63.200 0.034 0.000 1.005 249 S HN 0.588 nan 8.310 nan 0.000 0.443 250 K N 1.185 121.608 120.400 0.039 0.000 2.994 250 K HA 0.313 4.634 4.320 0.001 0.000 0.231 250 K C 1.218 177.830 176.600 0.020 0.000 1.174 250 K CA 0.325 56.627 56.287 0.024 0.000 1.221 250 K CB -0.394 32.118 32.500 0.019 0.000 1.166 250 K HN 0.465 nan 8.250 nan 0.000 0.453 251 G N 1.150 109.965 108.800 0.025 0.000 2.990 251 G HA2 -0.357 3.604 3.960 0.001 0.000 0.225 251 G HA3 -0.357 3.604 3.960 0.001 0.000 0.225 251 G C 0.288 175.205 174.900 0.029 0.000 1.304 251 G CA 0.331 45.432 45.100 0.002 0.000 0.816 251 G HN 0.455 nan 8.290 nan 0.000 0.528 252 K N 2.952 123.371 120.400 0.032 0.000 2.513 252 K HA 0.228 4.549 4.320 0.001 0.000 0.275 252 K C 1.025 177.671 176.600 0.078 0.000 1.025 252 K CA 0.981 57.290 56.287 0.037 0.000 1.125 252 K CB -0.083 32.449 32.500 0.054 0.000 0.843 252 K HN 0.667 nan 8.250 nan 0.000 0.486 253 T N 2.054 116.613 114.554 0.009 0.000 2.869 253 T HA 0.378 4.729 4.350 0.001 0.000 0.295 253 T C 0.198 174.926 174.700 0.048 0.000 0.987 253 T CA -0.890 61.232 62.100 0.037 0.000 1.109 253 T CB 0.682 69.483 68.868 -0.112 0.000 0.932 253 T HN 0.308 nan 8.240 nan 0.000 0.518 254 I N 1.768 122.389 120.570 0.084 0.000 2.822 254 I HA 0.510 4.680 4.170 0.001 0.000 0.312 254 I C 0.456 176.654 176.117 0.135 0.000 1.011 254 I CA -0.736 60.647 61.300 0.138 0.000 1.105 254 I CB 1.858 39.899 38.000 0.069 0.000 1.291 254 I HN 0.670 nan 8.210 nan 0.000 0.474 255 K N 2.328 122.816 120.400 0.148 0.000 2.675 255 K HA 0.354 4.675 4.320 0.001 0.000 0.224 255 K C -1.285 175.330 176.600 0.025 0.000 1.003 255 K CA -0.336 56.011 56.287 0.099 0.000 1.034 255 K CB 0.944 33.539 32.500 0.158 0.000 1.218 255 K HN 0.674 nan 8.250 nan 0.000 0.507 256 T N 1.860 116.414 114.554 0.000 0.000 2.870 256 T HA 0.141 4.491 4.350 0.001 0.000 0.300 256 T C -0.006 174.671 174.700 -0.037 0.000 0.989 256 T CA 0.292 62.386 62.100 -0.010 0.000 1.139 256 T CB 0.876 69.752 68.868 0.012 0.000 0.920 256 T HN 0.316 nan 8.240 nan 0.000 0.537 257 T N 5.198 119.725 114.554 -0.045 0.000 3.078 257 T HA 0.363 4.714 4.350 0.001 0.000 0.328 257 T C -2.432 172.229 174.700 -0.066 0.000 0.987 257 T CA -0.987 61.071 62.100 -0.070 0.000 1.049 257 T CB 1.202 70.028 68.868 -0.070 0.000 1.011 257 T HN 0.315 nan 8.240 nan 0.000 0.463 258 P HA 0.139 nan 4.420 nan 0.000 0.270 258 P C 0.082 177.347 177.300 -0.058 0.000 1.227 258 P CA -0.464 62.599 63.100 -0.061 0.000 0.788 258 P CB 0.612 32.273 31.700 -0.065 0.000 0.926 259 E N 0.654 120.827 120.200 -0.044 0.000 2.290 259 E HA 0.257 4.607 4.350 0.001 0.000 0.277 259 E C 0.819 177.398 176.600 -0.035 0.000 1.035 259 E CA 0.651 57.029 56.400 -0.037 0.000 0.873 259 E CB -0.046 29.637 29.700 -0.028 0.000 1.029 259 E HN 0.769 nan 8.360 nan 0.000 0.419 260 G N 3.525 112.303 108.800 -0.037 0.000 2.132 260 G HA2 -0.237 3.724 3.960 0.001 0.000 0.234 260 G HA3 -0.237 3.724 3.960 0.001 0.000 0.234 260 G C 0.342 175.217 174.900 -0.043 0.000 0.989 260 G CA 0.264 45.346 45.100 -0.030 0.000 0.676 260 G HN 0.532 nan 8.290 nan 0.000 0.522 261 T N 1.257 115.767 114.554 -0.074 0.000 2.853 261 T HA 0.442 4.792 4.350 0.001 0.000 0.298 261 T C 0.446 175.071 174.700 -0.124 0.000 0.978 261 T CA 0.824 62.849 62.100 -0.124 0.000 1.152 261 T CB 0.886 69.657 68.868 -0.161 0.000 0.914 261 T HN 0.696 nan 8.240 nan 0.000 0.539 262 E N 3.104 123.226 120.200 -0.130 0.000 2.155 262 E HA 0.296 4.647 4.350 0.001 0.000 0.264 262 E C -0.362 176.126 176.600 -0.186 0.000 0.886 262 E CA -1.009 55.339 56.400 -0.086 0.000 0.752 262 E CB 0.807 30.526 29.700 0.031 0.000 1.133 262 E HN 0.680 nan 8.360 nan 0.000 0.414 263 E N 4.204 124.271 120.200 -0.222 0.000 2.417 263 E HA -0.007 4.344 4.350 0.001 0.000 0.261 263 E C -0.635 175.961 176.600 -0.007 0.000 1.000 263 E CA -0.506 55.704 56.400 -0.317 0.000 0.919 263 E CB 0.322 29.635 29.700 -0.645 0.000 0.955 263 E HN 0.480 nan 8.360 nan 0.000 0.455 264 W N 0.000 121.345 121.300 0.074 0.000 2.388 264 W HA 0.000 4.661 4.660 0.001 0.000 0.303 264 W CA 0.000 57.436 57.345 0.151 0.000 1.226 264 W CB 0.000 29.556 29.460 0.160 0.000 1.126 264 W HN 0.000 nan 8.180 nan 0.000 0.535