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 1kxa_1_A 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 0.000 177.581 177.584 -0.005 0.000 1.274 107 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 107 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 108 L N 1.896 123.116 121.223 -0.005 0.000 2.346 108 L HA 0.549 4.890 4.340 0.002 0.000 0.276 108 L C 0.677 177.543 176.870 -0.006 0.000 1.006 108 L CA -0.721 54.115 54.840 -0.006 0.000 0.817 108 L CB 2.257 44.312 42.059 -0.006 0.000 1.272 108 L HN 0.810 nan 8.230 nan 0.000 0.421 109 K N 3.626 124.021 120.400 -0.007 0.000 2.751 109 K HA 0.306 4.627 4.320 0.002 0.000 0.252 109 K C -0.586 176.008 176.600 -0.010 0.000 1.277 109 K CA -0.204 56.079 56.287 -0.007 0.000 1.226 109 K CB -0.096 32.401 32.500 -0.005 0.000 1.658 109 K HN 0.524 nan 8.250 nan 0.000 0.303 110 L N 3.063 124.278 121.223 -0.012 0.000 2.312 110 L HA 0.163 4.505 4.340 0.002 0.000 0.287 110 L C -0.384 176.471 176.870 -0.025 0.000 1.091 110 L CA 0.080 54.911 54.840 -0.016 0.000 0.846 110 L CB 0.599 42.650 42.059 -0.013 0.000 1.219 110 L HN 0.399 nan 8.230 nan 0.000 0.439 111 E N 1.898 122.077 120.200 -0.035 0.000 2.312 111 E HA 0.635 4.986 4.350 0.002 0.000 0.267 111 E C -0.396 176.162 176.600 -0.071 0.000 0.894 111 E CA -0.768 55.596 56.400 -0.060 0.000 0.773 111 E CB 1.874 31.531 29.700 -0.072 0.000 1.241 111 E HN 0.609 nan 8.360 nan 0.000 0.432 112 A N 1.237 123.998 122.820 -0.098 0.000 2.307 112 A HA 0.078 4.399 4.320 0.002 0.000 0.271 112 A C -0.353 177.167 177.584 -0.106 0.000 1.188 112 A CA 0.033 52.019 52.037 -0.086 0.000 0.810 112 A CB 0.084 19.025 19.000 -0.098 0.000 1.123 112 A HN 0.569 nan 8.150 nan 0.000 0.509 113 D N -0.382 119.985 120.400 -0.054 0.000 2.428 113 D HA 0.501 5.142 4.640 0.002 0.000 0.221 113 D C 0.726 176.920 176.300 -0.178 0.000 1.123 113 D CA 0.135 54.088 54.000 -0.078 0.000 0.869 113 D CB 1.029 41.923 40.800 0.157 0.000 1.032 113 D HN 0.495 nan 8.370 nan 0.000 0.506 114 R N 0.956 121.193 120.500 -0.439 0.000 2.444 114 R HA 0.230 4.572 4.340 0.002 0.000 0.201 114 R C -0.022 175.997 176.300 -0.467 0.000 0.861 114 R CA -0.293 55.603 56.100 -0.340 0.000 1.034 114 R CB 0.562 30.606 30.300 -0.427 0.000 1.347 114 R HN 0.152 nan 8.270 nan 0.000 0.659 115 L N 1.560 122.482 121.223 -0.501 0.000 2.282 115 L HA 0.481 4.822 4.340 0.002 0.000 0.288 115 L C -1.325 175.231 176.870 -0.522 0.000 1.033 115 L CA -0.219 54.469 54.840 -0.253 0.000 0.807 115 L CB 0.790 42.863 42.059 0.023 0.000 1.209 115 L HN -0.136 nan 8.230 nan 0.000 0.423 116 F N 1.803 121.877 119.950 0.206 0.000 2.561 116 F HA 0.482 5.010 4.527 0.002 0.000 0.321 116 F C 0.130 175.984 175.800 0.089 0.000 1.065 116 F CA -1.041 57.055 58.000 0.159 0.000 0.934 116 F CB 1.219 40.314 39.000 0.159 0.000 1.215 116 F HN 0.358 nan 8.300 nan 0.000 0.471 117 D N 1.043 121.554 120.400 0.184 0.000 2.313 117 D HA 0.436 5.077 4.640 0.002 0.000 0.247 117 D C -0.689 175.590 176.300 -0.034 0.000 1.094 117 D CA -0.047 53.916 54.000 -0.060 0.000 0.925 117 D CB 2.019 42.781 40.800 -0.063 0.000 1.188 117 D HN 0.118 nan 8.370 nan 0.000 0.430 118 V N 2.285 122.118 119.914 -0.136 0.000 2.407 118 V HA 0.248 4.369 4.120 0.002 0.000 0.291 118 V C 0.156 176.193 176.094 -0.095 0.000 1.018 118 V CA -0.733 61.512 62.300 -0.091 0.000 0.842 118 V CB 1.420 33.183 31.823 -0.100 0.000 0.996 118 V HN 0.311 nan 8.190 nan 0.000 0.426 119 K N 3.219 123.582 120.400 -0.061 0.000 2.166 119 K HA 0.555 4.877 4.320 0.002 0.000 0.245 119 K C -0.267 176.310 176.600 -0.040 0.000 0.967 119 K CA -0.858 55.400 56.287 -0.048 0.000 0.863 119 K CB 1.489 33.969 32.500 -0.033 0.000 1.107 119 K HN 0.766 nan 8.250 nan 0.000 0.436 120 N N -0.163 118.520 118.700 -0.029 0.000 2.448 120 N HA -0.007 4.734 4.740 0.002 0.000 0.274 120 N C 0.699 176.199 175.510 -0.017 0.000 1.239 120 N CA -0.412 52.626 53.050 -0.021 0.000 0.982 120 N CB 0.388 38.868 38.487 -0.012 0.000 1.199 120 N HN 0.710 nan 8.380 nan 0.000 0.576 121 E N -0.749 119.443 120.200 -0.013 0.000 2.086 121 E HA -0.318 4.033 4.350 0.002 0.000 0.200 121 E C 0.405 177.000 176.600 -0.008 0.000 1.012 121 E CA 2.221 58.615 56.400 -0.010 0.000 0.812 121 E CB -0.203 29.493 29.700 -0.007 0.000 0.743 121 E HN 0.855 nan 8.360 nan 0.000 0.453 122 D N -2.644 117.752 120.400 -0.006 0.000 2.347 122 D HA 0.061 4.702 4.640 0.002 0.000 0.213 122 D C 1.193 177.489 176.300 -0.006 0.000 0.985 122 D CA 0.778 54.775 54.000 -0.005 0.000 0.879 122 D CB 0.593 41.391 40.800 -0.003 0.000 0.919 122 D HN 0.286 nan 8.370 nan 0.000 0.526 123 G N -0.202 108.593 108.800 -0.009 0.000 2.175 123 G HA2 -0.196 3.765 3.960 0.002 0.000 0.182 123 G HA3 -0.196 3.765 3.960 0.002 0.000 0.182 123 G C -0.451 174.441 174.900 -0.014 0.000 1.003 123 G CA -0.180 44.913 45.100 -0.012 0.000 0.666 123 G HN 0.300 nan 8.290 nan 0.000 0.506 124 D N 0.428 120.820 120.400 -0.012 0.000 2.399 124 D HA 0.314 4.955 4.640 0.002 0.000 0.241 124 D C 0.688 176.972 176.300 -0.026 0.000 1.133 124 D CA 0.211 54.204 54.000 -0.013 0.000 0.890 124 D CB 2.009 42.805 40.800 -0.006 0.000 1.201 124 D HN 0.067 nan 8.370 nan 0.000 0.432 125 V N 3.379 123.273 119.914 -0.034 0.000 2.408 125 V HA 0.059 4.180 4.120 0.002 0.000 0.267 125 V C 1.371 177.432 176.094 -0.056 0.000 1.047 125 V CA -0.105 62.152 62.300 -0.072 0.000 0.937 125 V CB 0.590 32.356 31.823 -0.094 0.000 0.999 125 V HN 0.427 nan 8.190 nan 0.000 0.472 126 I N 1.919 122.452 120.570 -0.061 0.000 4.018 126 I HA 0.705 4.876 4.170 0.002 0.000 0.337 126 I C 0.707 176.821 176.117 -0.005 0.000 1.327 126 I CA 0.178 61.470 61.300 -0.014 0.000 1.100 126 I CB 0.468 38.465 38.000 -0.004 0.000 1.025 126 I HN 0.620 nan 8.210 nan 0.000 0.396 127 G N 0.065 108.812 108.800 -0.088 0.000 2.428 127 G HA2 0.505 4.467 3.960 0.002 0.000 0.304 127 G HA3 0.505 4.467 3.960 0.002 0.000 0.304 127 G C -2.055 172.681 174.900 -0.273 0.000 1.303 127 G CA -0.659 44.419 45.100 -0.037 0.000 0.825 127 G HN 0.307 nan 8.290 nan 0.000 0.484 128 H N -1.041 118.059 119.070 0.050 0.000 2.895 128 H HA 0.791 5.348 4.556 0.002 0.000 0.373 128 H C -0.035 175.356 175.328 0.106 0.000 1.174 128 H CA 0.308 56.402 56.048 0.076 0.000 1.144 128 H CB 2.162 31.963 29.762 0.064 0.000 1.793 128 H HN 0.843 nan 8.280 nan 0.000 0.551 129 A N 1.891 124.875 122.820 0.274 0.000 2.365 129 A HA 0.719 5.040 4.320 0.002 0.000 0.318 129 A C -1.527 176.300 177.584 0.404 0.000 1.091 129 A CA -0.704 51.508 52.037 0.293 0.000 0.763 129 A CB 0.656 19.811 19.000 0.260 0.000 1.248 129 A HN 0.535 nan 8.150 nan 0.000 0.442 130 L N -0.450 120.988 121.223 0.359 0.000 2.401 130 L HA 0.948 5.289 4.340 0.002 0.000 0.266 130 L C -0.103 176.994 176.870 0.379 0.000 0.991 130 L CA -0.958 54.112 54.840 0.383 0.000 0.818 130 L CB 1.485 43.695 42.059 0.253 0.000 1.321 130 L HN 0.875 nan 8.230 nan 0.000 0.413 131 A N 4.341 127.427 122.820 0.444 0.000 2.309 131 A HA 0.796 5.117 4.320 0.002 0.000 0.290 131 A C -0.249 177.513 177.584 0.296 0.000 1.206 131 A CA -0.174 52.056 52.037 0.322 0.000 0.850 131 A CB 0.246 19.435 19.000 0.316 0.000 1.118 131 A HN 1.018 nan 8.150 nan 0.000 0.523 132 M N 2.588 122.288 119.600 0.167 0.000 2.373 132 M HA 0.303 4.784 4.480 0.002 0.000 0.290 132 M C -0.887 175.398 176.300 -0.024 0.000 1.143 132 M CA -0.140 55.230 55.300 0.115 0.000 0.949 132 M CB 1.391 34.041 32.600 0.083 0.000 1.756 132 M HN 0.778 nan 8.290 nan 0.000 0.494 133 E N 2.493 122.674 120.200 -0.033 0.000 2.328 133 E HA -0.227 4.124 4.350 0.002 0.000 0.233 133 E C 0.674 177.219 176.600 -0.091 0.000 1.219 133 E CA 1.681 58.026 56.400 -0.092 0.000 0.717 133 E CB -1.906 27.672 29.700 -0.204 0.000 1.210 133 E HN 1.264 nan 8.360 nan 0.000 0.381 134 G N -0.558 108.216 108.800 -0.044 0.000 2.162 134 G HA2 -0.359 3.602 3.960 0.002 0.000 0.260 134 G HA3 -0.359 3.602 3.960 0.002 0.000 0.260 134 G C 0.196 175.071 174.900 -0.041 0.000 0.976 134 G CA 1.019 46.095 45.100 -0.041 0.000 0.655 134 G HN 0.360 nan 8.290 nan 0.000 0.533 135 K N -0.748 119.632 120.400 -0.034 0.000 2.443 135 K HA 0.695 5.016 4.320 0.002 0.000 0.251 135 K C -0.450 176.186 176.600 0.060 0.000 0.972 135 K CA -0.999 55.285 56.287 -0.005 0.000 0.833 135 K CB 2.973 35.453 32.500 -0.033 0.000 1.317 135 K HN 0.069 nan 8.250 nan 0.000 0.441 136 V N 2.856 122.817 119.914 0.078 0.000 2.394 136 V HA 0.505 4.626 4.120 0.002 0.000 0.282 136 V C -0.221 176.062 176.094 0.314 0.000 1.031 136 V CA -0.690 61.712 62.300 0.171 0.000 0.881 136 V CB 0.777 32.663 31.823 0.105 0.000 0.982 136 V HN 0.774 nan 8.190 nan 0.000 0.451 137 M N 4.163 123.965 119.600 0.336 0.000 2.446 137 M HA 0.825 5.306 4.480 0.002 0.000 0.294 137 M C -1.252 175.221 176.300 0.289 0.000 1.158 137 M CA -0.819 54.703 55.300 0.371 0.000 0.899 137 M CB 2.641 35.435 32.600 0.323 0.000 1.687 137 M HN 0.664 nan 8.290 nan 0.000 0.455 138 K N 0.669 121.211 120.400 0.236 0.000 2.508 138 K HA 0.804 5.125 4.320 0.002 0.000 0.260 138 K C -3.385 173.254 176.600 0.065 0.000 0.949 138 K CA -1.857 54.497 56.287 0.113 0.000 0.834 138 K CB 1.985 34.487 32.500 0.002 0.000 1.365 138 K HN 0.265 nan 8.250 nan 0.000 0.437 139 P HA -0.042 nan 4.420 nan 0.000 0.267 139 P C 0.376 177.612 177.300 -0.106 0.000 1.209 139 P CA -0.389 62.681 63.100 -0.050 0.000 0.763 139 P CB 0.471 32.041 31.700 -0.218 0.000 0.816 140 L N 5.164 126.392 121.223 0.008 0.000 2.079 140 L HA -0.213 4.128 4.340 0.002 0.000 0.210 140 L C 2.297 179.170 176.870 0.005 0.000 1.081 140 L CA 1.869 56.713 54.840 0.008 0.000 0.752 140 L CB -1.217 40.877 42.059 0.059 0.000 0.896 140 L HN 0.547 nan 8.230 nan 0.000 0.433 141 H N -1.776 117.299 119.070 0.007 0.000 2.489 141 H HA 0.022 4.579 4.556 0.002 0.000 0.293 141 H C 0.439 175.771 175.328 0.007 0.000 1.066 141 H CA 0.602 56.653 56.048 0.004 0.000 1.305 141 H CB -0.979 28.787 29.762 0.007 0.000 1.386 141 H HN 0.211 nan 8.280 nan 0.000 0.551 142 V N 3.972 123.673 119.914 -0.355 0.000 2.381 142 V HA 0.033 4.154 4.120 0.002 0.000 0.257 142 V C 0.137 176.159 176.094 -0.119 0.000 1.057 142 V CA -0.142 62.017 62.300 -0.234 0.000 1.013 142 V CB 0.473 32.137 31.823 -0.265 0.000 1.069 142 V HN 0.218 nan 8.190 nan 0.000 0.484 143 K N 4.908 125.274 120.400 -0.057 0.000 2.266 143 K HA 0.701 5.022 4.320 0.002 0.000 0.274 143 K C 0.367 176.936 176.600 -0.052 0.000 1.090 143 K CA 0.051 56.307 56.287 -0.051 0.000 0.925 143 K CB 1.551 34.039 32.500 -0.020 0.000 1.225 143 K HN 0.841 nan 8.250 nan 0.000 0.458 144 G N 0.844 109.599 108.800 -0.076 0.000 2.494 144 G HA2 0.377 4.338 3.960 0.002 0.000 0.308 144 G HA3 0.377 4.338 3.960 0.002 0.000 0.308 144 G C -1.345 173.502 174.900 -0.088 0.000 1.263 144 G CA -0.531 44.528 45.100 -0.068 0.000 0.840 144 G HN 0.267 nan 8.290 nan 0.000 0.479 145 T N 0.339 114.850 114.554 -0.072 0.000 2.912 145 T HA 0.614 4.965 4.350 0.002 0.000 0.288 145 T C -0.013 174.651 174.700 -0.060 0.000 1.030 145 T CA -0.406 61.651 62.100 -0.072 0.000 1.020 145 T CB 1.902 70.746 68.868 -0.039 0.000 1.056 145 T HN 0.458 nan 8.240 nan 0.000 0.480 146 I N 2.169 122.705 120.570 -0.057 0.000 2.379 146 I HA 0.091 4.262 4.170 0.002 0.000 0.290 146 I C 0.310 176.455 176.117 0.047 0.000 1.063 146 I CA -0.361 60.936 61.300 -0.005 0.000 1.351 146 I CB 0.423 38.418 38.000 -0.009 0.000 1.410 146 I HN 0.655 nan 8.210 nan 0.000 0.505 147 D N 7.018 127.460 120.400 0.070 0.000 2.482 147 D HA -0.029 4.612 4.640 0.002 0.000 0.244 147 D C -0.440 175.946 176.300 0.144 0.000 1.242 147 D CA 0.906 54.953 54.000 0.078 0.000 1.097 147 D CB -0.125 40.712 40.800 0.062 0.000 1.109 147 D HN 0.353 nan 8.370 nan 0.000 0.510 148 H N 3.475 122.545 119.070 -0.001 0.000 3.184 148 H HA 0.123 4.680 4.556 0.002 0.000 0.317 148 H C -2.306 173.000 175.328 -0.037 0.000 1.065 148 H CA -1.115 54.914 56.048 -0.031 0.000 1.462 148 H CB 1.922 31.584 29.762 -0.168 0.000 2.037 148 H HN 0.114 nan 8.280 nan 0.000 0.431 149 P HA -0.143 nan 4.420 nan 0.000 0.218 149 P C 0.976 178.355 177.300 0.131 0.000 1.146 149 P CA 1.027 64.155 63.100 0.047 0.000 0.813 149 P CB 0.807 32.485 31.700 -0.036 0.000 0.778 150 V N -0.576 119.522 119.914 0.307 0.000 2.690 150 V HA -0.011 4.111 4.120 0.002 0.000 0.240 150 V C 2.744 178.855 176.094 0.028 0.000 1.078 150 V CA 0.678 63.064 62.300 0.142 0.000 1.102 150 V CB -0.890 31.009 31.823 0.127 0.000 0.800 150 V HN -0.043 nan 8.190 nan 0.000 0.479 151 L N 1.381 122.558 121.223 -0.075 0.000 2.201 151 L HA -0.073 4.268 4.340 0.002 0.000 0.212 151 L C 2.428 179.333 176.870 0.059 0.000 1.105 151 L CA 1.613 56.360 54.840 -0.155 0.000 0.775 151 L CB -0.544 41.239 42.059 -0.459 0.000 0.913 151 L HN 0.543 nan 8.230 nan 0.000 0.440 152 S N -1.189 114.556 115.700 0.076 0.000 2.607 152 S HA -0.016 4.455 4.470 0.002 0.000 0.224 152 S C 1.404 176.056 174.600 0.086 0.000 0.969 152 S CA 0.207 58.458 58.200 0.085 0.000 0.927 152 S CB -0.080 63.151 63.200 0.053 0.000 0.772 152 S HN 0.396 nan 8.310 nan 0.000 0.533 153 K N 0.546 120.991 120.400 0.075 0.000 2.374 153 K HA 0.369 4.690 4.320 0.002 0.000 0.202 153 K C -0.081 176.546 176.600 0.045 0.000 1.040 153 K CA -0.151 56.168 56.287 0.053 0.000 1.085 153 K CB 0.391 32.910 32.500 0.031 0.000 0.873 153 K HN 0.392 nan 8.250 nan 0.000 0.539 154 L N 1.381 122.638 121.223 0.057 0.000 2.439 154 L HA 0.231 4.572 4.340 0.002 0.000 0.261 154 L C 0.526 177.398 176.870 0.003 0.000 1.153 154 L CA -0.456 54.359 54.840 -0.041 0.000 0.808 154 L CB 0.538 42.467 42.059 -0.217 0.000 1.126 154 L HN -0.084 nan 8.230 nan 0.000 0.460 155 K N 1.897 122.245 120.400 -0.086 0.000 2.250 155 K HA 0.270 4.591 4.320 0.002 0.000 0.285 155 K C -1.131 175.388 176.600 -0.135 0.000 1.097 155 K CA -0.309 55.952 56.287 -0.045 0.000 0.913 155 K CB 0.191 32.659 32.500 -0.053 0.000 1.179 155 K HN 0.203 nan 8.250 nan 0.000 0.462 156 F N 1.973 121.868 119.950 -0.091 0.000 2.420 156 F HA 0.137 4.666 4.527 0.002 0.000 0.352 156 F C 0.886 176.545 175.800 -0.236 0.000 1.108 156 F CA 0.011 57.921 58.000 -0.151 0.000 1.162 156 F CB 1.456 40.384 39.000 -0.121 0.000 1.118 156 F HN 0.300 nan 8.300 nan 0.000 0.510 157 T N 4.276 118.639 114.554 -0.319 0.000 2.845 157 T HA 0.229 4.580 4.350 0.002 0.000 0.288 157 T C -0.180 174.189 174.700 -0.552 0.000 0.980 157 T CA -0.781 61.045 62.100 -0.456 0.000 1.071 157 T CB 1.066 69.554 68.868 -0.633 0.000 0.941 157 T HN 0.455 nan 8.240 nan 0.000 0.487 158 K N 1.285 121.532 120.400 -0.255 0.000 2.098 158 K HA 0.520 4.841 4.320 0.002 0.000 0.258 158 K C -0.518 176.072 176.600 -0.017 0.000 0.973 158 K CA -0.574 55.642 56.287 -0.119 0.000 0.898 158 K CB 0.966 33.438 32.500 -0.046 0.000 1.057 158 K HN 0.535 nan 8.250 nan 0.000 0.447 159 S N 2.048 117.804 115.700 0.093 0.000 2.381 159 S HA 0.155 4.626 4.470 0.002 0.000 0.193 159 S C 0.052 174.725 174.600 0.121 0.000 1.287 159 S CA -0.682 57.634 58.200 0.193 0.000 1.199 159 S CB 0.520 63.972 63.200 0.420 0.000 1.214 159 S HN 0.693 nan 8.310 nan 0.000 0.444 160 S N 2.704 118.425 115.700 0.035 0.000 2.382 160 S HA -0.085 4.386 4.470 0.002 0.000 0.228 160 S C 2.274 176.818 174.600 -0.093 0.000 1.027 160 S CA 1.208 59.400 58.200 -0.013 0.000 0.991 160 S CB -0.392 62.792 63.200 -0.027 0.000 0.823 160 S HN 0.922 nan 8.310 nan 0.000 0.469 161 A N 0.383 123.078 122.820 -0.209 0.000 2.024 161 A HA -0.070 4.251 4.320 0.002 0.000 0.220 161 A C 1.376 178.540 177.584 -0.700 0.000 1.164 161 A CA 1.232 52.957 52.037 -0.520 0.000 0.643 161 A CB -0.545 17.989 19.000 -0.776 0.000 0.806 161 A HN 0.633 nan 8.150 nan 0.000 0.451 162 Y N -2.264 118.035 120.300 -0.001 0.000 2.588 162 Y HA 0.267 4.818 4.550 0.002 0.000 0.247 162 Y C 0.543 176.440 175.900 -0.005 0.000 1.157 162 Y CA -0.565 57.515 58.100 -0.033 0.000 1.215 162 Y CB 0.449 38.867 38.460 -0.070 0.000 1.245 162 Y HN 0.333 nan 8.280 nan 0.000 0.534 163 D N 0.175 120.648 120.400 0.122 0.000 2.981 163 D HA -0.158 4.483 4.640 0.002 0.000 0.223 163 D C -0.629 175.768 176.300 0.161 0.000 1.151 163 D CA 0.680 54.760 54.000 0.133 0.000 0.827 163 D CB -0.642 40.240 40.800 0.136 0.000 1.101 163 D HN 0.049 nan 8.370 nan 0.000 0.426 164 M N 0.486 120.209 119.600 0.205 0.000 2.456 164 M HA 0.499 4.981 4.480 0.002 0.000 0.324 164 M C 0.125 176.588 176.300 0.270 0.000 1.124 164 M CA -0.470 54.987 55.300 0.261 0.000 0.959 164 M CB 1.860 34.662 32.600 0.337 0.000 1.692 164 M HN 0.085 nan 8.290 nan 0.000 0.444 165 E N 2.463 122.822 120.200 0.265 0.000 2.266 165 E HA 0.776 5.127 4.350 0.002 0.000 0.268 165 E C -1.882 174.961 176.600 0.406 0.000 0.879 165 E CA -0.491 56.014 56.400 0.174 0.000 0.762 165 E CB 2.191 31.929 29.700 0.063 0.000 1.199 165 E HN 0.461 nan 8.360 nan 0.000 0.422 166 F N 1.000 121.180 119.950 0.384 0.000 2.678 166 F HA 0.858 5.386 4.527 0.002 0.000 0.308 166 F C -1.519 174.198 175.800 -0.139 0.000 1.118 166 F CA -0.955 57.179 58.000 0.223 0.000 0.959 166 F CB 0.820 39.892 39.000 0.121 0.000 1.305 166 F HN 0.480 nan 8.300 nan 0.000 0.443 167 A N 1.443 124.112 122.820 -0.252 0.000 2.527 167 A HA 0.679 5.000 4.320 0.002 0.000 0.293 167 A C -1.510 175.979 177.584 -0.158 0.000 1.117 167 A CA -0.929 50.829 52.037 -0.466 0.000 0.723 167 A CB 1.928 20.223 19.000 -1.177 0.000 1.313 167 A HN 0.985 nan 8.150 nan 0.000 0.411 168 Q N 0.847 120.571 119.800 -0.126 0.000 2.293 168 Q HA 0.476 4.817 4.340 0.002 0.000 0.251 168 Q C -1.056 174.882 176.000 -0.103 0.000 0.930 168 Q CA -0.311 55.449 55.803 -0.071 0.000 0.893 168 Q CB 0.612 29.322 28.738 -0.047 0.000 1.215 168 Q HN 0.705 nan 8.270 nan 0.000 0.425 169 L N 5.655 126.835 121.223 -0.070 0.000 2.416 169 L HA 0.230 4.571 4.340 0.002 0.000 0.272 169 L C -2.015 174.818 176.870 -0.062 0.000 1.161 169 L CA -1.836 52.963 54.840 -0.068 0.000 0.845 169 L CB 0.695 42.735 42.059 -0.033 0.000 1.119 169 L HN 0.553 nan 8.230 nan 0.000 0.464 170 P HA -0.055 nan 4.420 nan 0.000 0.267 170 P C 0.995 178.277 177.300 -0.031 0.000 1.205 170 P CA -0.243 62.826 63.100 -0.051 0.000 0.765 170 P CB 0.712 32.380 31.700 -0.053 0.000 0.828 171 V N 2.025 121.924 119.914 -0.024 0.000 2.418 171 V HA -0.373 3.748 4.120 0.002 0.000 0.258 171 V C 1.756 177.844 176.094 -0.009 0.000 1.088 171 V CA 2.419 64.709 62.300 -0.016 0.000 1.091 171 V CB -1.465 30.350 31.823 -0.013 0.000 0.669 171 V HN 0.672 nan 8.190 nan 0.000 0.461 172 N N 0.475 119.172 118.700 -0.006 0.000 2.081 172 N HA -0.152 4.589 4.740 0.002 0.000 0.191 172 N C 2.006 177.521 175.510 0.008 0.000 1.053 172 N CA 1.974 55.026 53.050 0.003 0.000 0.846 172 N CB -0.192 38.301 38.487 0.009 0.000 1.032 172 N HN 0.492 nan 8.380 nan 0.000 0.431 173 M N 0.778 120.384 119.600 0.009 0.000 2.337 173 M HA -0.091 4.390 4.480 0.002 0.000 0.261 173 M C 1.959 178.269 176.300 0.017 0.000 1.067 173 M CA 1.140 56.453 55.300 0.022 0.000 1.074 173 M CB -0.262 32.343 32.600 0.009 0.000 1.395 173 M HN 0.179 nan 8.290 nan 0.000 0.431 174 R N 0.162 120.663 120.500 0.002 0.000 2.276 174 R HA -0.157 4.184 4.340 0.002 0.000 0.243 174 R C 2.269 178.569 176.300 -0.000 0.000 1.161 174 R CA 1.753 57.852 56.100 -0.001 0.000 1.007 174 R CB -0.692 29.602 30.300 -0.011 0.000 0.867 174 R HN 0.539 nan 8.270 nan 0.000 0.472 175 S N -0.058 115.642 115.700 -0.000 0.000 2.439 175 S HA -0.016 4.455 4.470 0.002 0.000 0.224 175 S C 0.802 175.392 174.600 -0.016 0.000 1.029 175 S CA 0.061 58.257 58.200 -0.007 0.000 0.946 175 S CB 0.250 63.447 63.200 -0.006 0.000 0.797 175 S HN 0.087 nan 8.310 nan 0.000 0.504 176 E N 2.202 122.399 120.200 -0.005 0.000 1.972 176 E HA 0.675 5.027 4.350 0.002 0.000 0.292 176 E C -0.242 176.337 176.600 -0.034 0.000 1.193 176 E CA 0.032 56.418 56.400 -0.023 0.000 1.228 176 E CB 0.250 29.964 29.700 0.024 0.000 1.167 176 E HN 0.608 nan 8.360 nan 0.000 0.479 177 A N 1.104 123.879 122.820 -0.076 0.000 2.593 177 A HA 0.693 5.014 4.320 0.002 0.000 0.290 177 A C -1.181 176.337 177.584 -0.110 0.000 1.126 177 A CA -0.785 51.219 52.037 -0.056 0.000 0.695 177 A CB 0.756 19.778 19.000 0.036 0.000 1.290 177 A HN 0.248 nan 8.150 nan 0.000 0.414 178 F N 0.294 120.258 119.950 0.024 0.000 2.370 178 F HA 0.577 5.105 4.527 0.002 0.000 0.319 178 F C 0.992 176.801 175.800 0.016 0.000 1.129 178 F CA 0.347 58.361 58.000 0.023 0.000 1.109 178 F CB 1.794 40.816 39.000 0.037 0.000 1.262 178 F HN 0.409 nan 8.300 nan 0.000 0.534 179 T N 1.400 116.111 114.554 0.261 0.000 2.792 179 T HA 0.256 4.607 4.350 0.002 0.000 0.280 179 T C -1.135 173.651 174.700 0.143 0.000 0.990 179 T CA -0.388 61.797 62.100 0.141 0.000 0.960 179 T CB 0.698 69.618 68.868 0.087 0.000 0.939 179 T HN 0.341 nan 8.240 nan 0.000 0.439 180 Y N 1.953 122.234 120.300 -0.032 0.000 2.334 180 Y HA 0.597 5.148 4.550 0.002 0.000 0.325 180 Y C 0.497 176.400 175.900 0.006 0.000 1.308 180 Y CA -0.144 57.926 58.100 -0.050 0.000 1.389 180 Y CB 1.357 39.709 38.460 -0.179 0.000 1.328 180 Y HN 0.602 nan 8.280 nan 0.000 0.532 181 T N 1.447 115.463 114.554 -0.896 0.000 3.105 181 T HA 0.269 4.620 4.350 0.002 0.000 0.321 181 T C -0.246 174.093 174.700 -0.603 0.000 1.135 181 T CA -0.074 61.740 62.100 -0.477 0.000 1.053 181 T CB 0.370 69.117 68.868 -0.201 0.000 1.133 181 T HN 0.698 nan 8.240 nan 0.000 0.463 182 S N 2.819 118.429 115.700 -0.149 0.000 2.577 182 S HA 0.276 4.747 4.470 0.002 0.000 0.219 182 S C 0.040 174.513 174.600 -0.211 0.000 0.962 182 S CA -0.335 57.882 58.200 0.029 0.000 0.921 182 S CB 0.110 63.392 63.200 0.136 0.000 0.789 182 S HN 0.614 nan 8.310 nan 0.000 0.497 183 E N 2.567 122.700 120.200 -0.111 0.000 2.114 183 E HA 0.306 4.658 4.350 0.002 0.000 0.266 183 E C -1.191 175.430 176.600 0.036 0.000 0.896 183 E CA -0.347 55.972 56.400 -0.134 0.000 0.750 183 E CB 0.875 30.556 29.700 -0.031 0.000 1.121 183 E HN 0.694 nan 8.360 nan 0.000 0.413 184 H N 2.017 121.112 119.070 0.040 0.000 2.675 184 H HA 0.292 4.849 4.556 0.002 0.000 0.258 184 H C -2.126 173.357 175.328 0.259 0.000 1.271 184 H CA -1.955 54.152 56.048 0.098 0.000 1.462 184 H CB 0.769 30.377 29.762 -0.256 0.000 1.467 184 H HN 0.236 nan 8.280 nan 0.000 0.501 185 P HA 0.014 nan 4.420 nan 0.000 0.272 185 P C -0.014 177.501 177.300 0.359 0.000 1.240 185 P CA -0.327 62.923 63.100 0.250 0.000 0.791 185 P CB 1.622 33.409 31.700 0.144 0.000 0.978 186 E N -0.336 119.978 120.200 0.190 0.000 2.408 186 E HA 0.423 4.774 4.350 0.002 0.000 0.259 186 E C 0.734 177.365 176.600 0.052 0.000 1.110 186 E CA 0.105 56.567 56.400 0.102 0.000 0.929 186 E CB 0.188 29.823 29.700 -0.109 0.000 0.971 186 E HN 0.788 nan 8.360 nan 0.000 0.438 187 G N 0.744 109.514 108.800 -0.050 0.000 2.292 187 G HA2 -0.014 3.947 3.960 0.002 0.000 0.194 187 G HA3 -0.014 3.947 3.960 0.002 0.000 0.194 187 G C -1.626 173.030 174.900 -0.407 0.000 1.329 187 G CA -0.996 44.000 45.100 -0.174 0.000 1.100 187 G HN 0.315 nan 8.290 nan 0.000 0.470 188 F N 0.377 120.257 119.950 -0.117 0.000 2.508 188 F HA 0.851 5.379 4.527 0.002 0.000 0.325 188 F C -0.142 175.459 175.800 -0.332 0.000 1.090 188 F CA -0.465 57.494 58.000 -0.069 0.000 0.945 188 F CB 2.049 41.047 39.000 -0.003 0.000 1.156 188 F HN 0.449 nan 8.300 nan 0.000 0.463 189 Y N 0.597 121.088 120.300 0.319 0.000 2.633 189 Y HA 0.451 5.002 4.550 0.002 0.000 0.339 189 Y C -0.161 175.882 175.900 0.238 0.000 1.045 189 Y CA -1.185 57.051 58.100 0.227 0.000 1.098 189 Y CB 1.654 40.227 38.460 0.187 0.000 1.296 189 Y HN 0.431 nan 8.280 nan 0.000 0.494 190 N N 1.080 119.993 118.700 0.354 0.000 2.384 190 N HA 0.369 5.111 4.740 0.002 0.000 0.301 190 N C -1.531 174.214 175.510 0.392 0.000 1.133 190 N CA -0.494 52.747 53.050 0.319 0.000 0.853 190 N CB 2.733 41.350 38.487 0.217 0.000 1.241 190 N HN 0.727 nan 8.380 nan 0.000 0.502 191 W N 0.731 122.103 121.300 0.119 0.000 2.937 191 W HA 0.237 4.897 4.660 0.001 0.000 0.360 191 W C 0.449 177.037 176.519 0.115 0.000 1.215 191 W CA -0.402 57.010 57.345 0.111 0.000 1.183 191 W CB -0.284 29.248 29.460 0.121 0.000 1.458 191 W HN 0.598 nan 8.180 nan 0.000 0.574 192 H N 0.426 119.355 119.070 -0.235 0.000 2.357 192 H HA -0.188 4.369 4.556 0.002 0.000 0.296 192 H C 1.081 175.982 175.328 -0.711 0.000 1.108 192 H CA 2.658 58.395 56.048 -0.518 0.000 1.273 192 H CB -0.016 29.364 29.762 -0.637 0.000 1.367 192 H HN 0.422 nan 8.280 nan 0.000 0.498 193 H N -0.850 117.638 119.070 -0.970 0.000 2.551 193 H HA 0.232 4.789 4.556 0.002 0.000 0.271 193 H C 1.209 176.435 175.328 -0.169 0.000 0.984 193 H CA 0.382 56.092 56.048 -0.563 0.000 1.164 193 H CB 1.127 30.601 29.762 -0.481 0.000 1.437 193 H HN 0.551 nan 8.280 nan 0.000 0.550 194 G N 0.560 109.408 108.800 0.081 0.000 2.240 194 G HA2 0.114 4.075 3.960 0.002 0.000 0.199 194 G HA3 0.114 4.075 3.960 0.002 0.000 0.199 194 G C -1.177 173.965 174.900 0.403 0.000 1.342 194 G CA -0.426 44.802 45.100 0.214 0.000 1.145 194 G HN 0.391 nan 8.290 nan 0.000 0.477 195 A N -0.834 122.182 122.820 0.326 0.000 2.340 195 A HA 0.716 5.037 4.320 0.002 0.000 0.268 195 A C -0.075 177.775 177.584 0.443 0.000 1.100 195 A CA 0.163 52.419 52.037 0.365 0.000 0.803 195 A CB 1.032 20.165 19.000 0.222 0.000 1.043 195 A HN 1.715 nan 8.150 nan 0.000 0.488 196 V N 2.344 122.530 119.914 0.453 0.000 2.577 196 V HA 0.360 4.481 4.120 0.002 0.000 0.303 196 V C -0.143 176.186 176.094 0.391 0.000 1.042 196 V CA -0.542 61.940 62.300 0.304 0.000 0.872 196 V CB 1.481 33.369 31.823 0.108 0.000 0.998 196 V HN 0.994 nan 8.190 nan 0.000 0.423 197 Q N 3.505 123.434 119.800 0.215 0.000 2.303 197 Q HA 0.399 4.740 4.340 0.002 0.000 0.257 197 Q C -1.831 174.152 176.000 -0.028 0.000 0.941 197 Q CA -0.598 55.103 55.803 -0.170 0.000 0.931 197 Q CB 1.290 29.841 28.738 -0.312 0.000 1.215 197 Q HN 0.732 nan 8.270 nan 0.000 0.437 198 Y N 2.895 123.081 120.300 -0.191 0.000 2.353 198 Y HA 0.465 5.016 4.550 0.002 0.000 0.340 198 Y C -1.326 174.396 175.900 -0.296 0.000 0.972 198 Y CA -0.443 57.431 58.100 -0.378 0.000 1.157 198 Y CB 1.164 39.395 38.460 -0.382 0.000 1.157 198 Y HN 0.636 nan 8.280 nan 0.000 0.495 199 S N 2.737 117.998 115.700 -0.732 0.000 2.548 199 S HA 0.502 4.974 4.470 0.002 0.000 0.278 199 S C -0.021 174.264 174.600 -0.524 0.000 1.150 199 S CA -0.572 57.284 58.200 -0.573 0.000 0.907 199 S CB 1.476 64.484 63.200 -0.321 0.000 1.108 199 S HN 1.291 nan 8.310 nan 0.000 0.459 200 G N 1.030 109.567 108.800 -0.439 0.000 2.273 200 G HA2 0.088 4.049 3.960 0.002 0.000 0.280 200 G HA3 0.088 4.049 3.960 0.002 0.000 0.280 200 G C 1.189 175.900 174.900 -0.315 0.000 1.047 200 G CA 0.763 45.685 45.100 -0.296 0.000 0.869 200 G HN 2.263 nan 8.290 nan 0.000 0.502 201 G N -1.676 106.826 108.800 -0.497 0.000 2.186 201 G HA2 -0.307 3.654 3.960 0.002 0.000 0.266 201 G HA3 -0.307 3.654 3.960 0.002 0.000 0.266 201 G C 0.403 175.231 174.900 -0.121 0.000 0.982 201 G CA 1.340 46.275 45.100 -0.276 0.000 0.670 201 G HN 1.141 nan 8.290 nan 0.000 0.533 202 R N -1.197 119.126 120.500 -0.295 0.000 2.599 202 R HA 0.625 4.966 4.340 0.002 0.000 0.295 202 R C -0.942 175.278 176.300 -0.133 0.000 0.963 202 R CA -0.843 55.190 56.100 -0.111 0.000 0.883 202 R CB 1.079 31.324 30.300 -0.092 0.000 1.171 202 R HN 0.049 nan 8.270 nan 0.000 0.450 203 F N 1.576 121.589 119.950 0.106 0.000 2.391 203 F HA 0.286 4.814 4.527 0.002 0.000 0.359 203 F C 0.627 176.408 175.800 -0.032 0.000 1.122 203 F CA -0.179 57.845 58.000 0.040 0.000 1.120 203 F CB 1.684 40.624 39.000 -0.099 0.000 1.142 203 F HN 0.406 nan 8.300 nan 0.000 0.483 204 T N 2.996 117.630 114.554 0.133 0.000 2.893 204 T HA 0.875 5.226 4.350 0.002 0.000 0.291 204 T C -0.522 174.245 174.700 0.110 0.000 1.028 204 T CA -0.786 61.369 62.100 0.092 0.000 0.995 204 T CB 1.867 70.771 68.868 0.059 0.000 1.051 204 T HN 0.498 nan 8.240 nan 0.000 0.470 205 I N -1.662 118.980 120.570 0.121 0.000 3.042 205 I HA 0.735 4.906 4.170 0.002 0.000 0.310 205 I C -3.169 173.055 176.117 0.177 0.000 1.117 205 I CA -3.570 57.833 61.300 0.171 0.000 1.003 205 I CB 1.910 40.027 38.000 0.195 0.000 1.228 205 I HN 0.304 nan 8.210 nan 0.000 0.443 206 P HA 0.064 nan 4.420 nan 0.000 0.267 206 P C -0.818 176.561 177.300 0.131 0.000 1.200 206 P CA -0.202 62.984 63.100 0.143 0.000 0.772 206 P CB 0.442 32.222 31.700 0.134 0.000 0.855 207 R N 2.343 122.907 120.500 0.106 0.000 2.623 207 R HA 0.254 4.595 4.340 0.002 0.000 0.271 207 R C 0.947 177.292 176.300 0.074 0.000 1.043 207 R CA 1.032 57.191 56.100 0.098 0.000 1.083 207 R CB -0.735 29.613 30.300 0.080 0.000 0.974 207 R HN 0.818 nan 8.270 nan 0.000 0.436 208 G N 2.037 110.874 108.800 0.062 0.000 2.147 208 G HA2 -0.237 3.725 3.960 0.002 0.000 0.244 208 G HA3 -0.237 3.725 3.960 0.002 0.000 0.244 208 G C 0.231 175.123 174.900 -0.014 0.000 1.005 208 G CA 0.175 45.287 45.100 0.020 0.000 0.713 208 G HN 0.475 nan 8.290 nan 0.000 0.515 209 V N -0.174 119.729 119.914 -0.018 0.000 2.806 209 V HA 0.458 4.579 4.120 0.002 0.000 0.239 209 V C 2.066 177.997 176.094 -0.272 0.000 1.113 209 V CA 1.478 63.738 62.300 -0.067 0.000 1.137 209 V CB -0.040 31.822 31.823 0.066 0.000 0.865 209 V HN 0.775 nan 8.190 nan 0.000 0.482 210 G N -0.689 107.929 108.800 -0.302 0.000 2.507 210 G HA2 0.578 4.539 3.960 0.002 0.000 0.271 210 G HA3 0.578 4.539 3.960 0.002 0.000 0.271 210 G C -0.096 173.991 174.900 -1.354 0.000 1.189 210 G CA 0.537 45.130 45.100 -0.845 0.000 0.859 210 G HN 0.736 nan 8.290 nan 0.000 0.542 211 G N -0.478 107.316 108.800 -1.677 0.000 2.341 211 G HA2 0.405 4.366 3.960 0.002 0.000 0.299 211 G HA3 0.405 4.366 3.960 0.002 0.000 0.299 211 G C -0.699 173.809 174.900 -0.652 0.000 1.274 211 G CA -1.086 43.215 45.100 -1.332 0.000 0.853 211 G HN 0.654 nan 8.290 nan 0.000 0.493 212 R N -0.127 120.246 120.500 -0.211 0.000 2.566 212 R HA 0.341 4.682 4.340 0.002 0.000 0.273 212 R C 1.500 177.818 176.300 0.029 0.000 0.981 212 R CA 2.362 58.484 56.100 0.037 0.000 1.091 212 R CB 0.032 30.368 30.300 0.060 0.000 0.924 212 R HN 1.980 nan 8.270 nan 0.000 0.411 213 G N 3.041 111.912 108.800 0.119 0.000 2.284 213 G HA2 -0.216 3.745 3.960 0.002 0.000 0.216 213 G HA3 -0.216 3.745 3.960 0.002 0.000 0.216 213 G C 0.462 175.522 174.900 0.266 0.000 1.009 213 G CA 0.159 45.342 45.100 0.139 0.000 0.625 213 G HN 0.673 nan 8.290 nan 0.000 0.501 214 D N 1.236 121.769 120.400 0.222 0.000 2.349 214 D HA 0.210 4.851 4.640 0.002 0.000 0.224 214 D C 1.055 177.623 176.300 0.447 0.000 1.029 214 D CA 0.674 54.854 54.000 0.299 0.000 0.879 214 D CB 0.260 41.205 40.800 0.241 0.000 0.906 214 D HN 0.331 nan 8.370 nan 0.000 0.528 215 S N -0.843 115.110 115.700 0.423 0.000 2.528 215 S HA 0.399 4.870 4.470 0.002 0.000 0.277 215 S C 1.380 176.143 174.600 0.272 0.000 1.297 215 S CA 0.408 58.815 58.200 0.346 0.000 1.052 215 S CB 1.350 64.714 63.200 0.273 0.000 0.917 215 S HN 0.432 nan 8.310 nan 0.000 0.492 216 G N 3.579 112.512 108.800 0.221 0.000 2.254 216 G HA2 -0.198 3.763 3.960 0.002 0.000 0.225 216 G HA3 -0.198 3.763 3.960 0.002 0.000 0.225 216 G C 0.024 175.029 174.900 0.175 0.000 1.003 216 G CA -0.567 44.650 45.100 0.195 0.000 0.622 216 G HN 0.639 nan 8.290 nan 0.000 0.507 217 R N 2.066 122.674 120.500 0.180 0.000 2.537 217 R HA 0.354 4.695 4.340 0.002 0.000 0.280 217 R C -2.148 174.225 176.300 0.122 0.000 1.058 217 R CA -0.580 55.589 56.100 0.116 0.000 1.057 217 R CB 0.657 31.085 30.300 0.213 0.000 0.973 217 R HN 0.305 nan 8.270 nan 0.000 0.438 218 P HA 0.288 nan 4.420 nan 0.000 0.281 218 P C -0.544 176.757 177.300 0.000 0.000 1.264 218 P CA -0.414 62.641 63.100 -0.076 0.000 0.824 218 P CB 1.083 32.599 31.700 -0.307 0.000 1.092 219 I N 1.718 122.209 120.570 -0.132 0.000 2.410 219 I HA 0.305 4.476 4.170 0.002 0.000 0.286 219 I C 0.642 176.700 176.117 -0.098 0.000 1.009 219 I CA -0.681 60.535 61.300 -0.140 0.000 1.111 219 I CB 1.216 38.915 38.000 -0.501 0.000 1.262 219 I HN 0.083 nan 8.210 nan 0.000 0.443 220 M N 4.152 123.793 119.600 0.069 0.000 2.613 220 M HA 0.519 5.000 4.480 0.002 0.000 0.301 220 M C -0.711 175.750 176.300 0.267 0.000 1.205 220 M CA -0.749 54.621 55.300 0.116 0.000 0.950 220 M CB 1.316 33.994 32.600 0.129 0.000 1.585 220 M HN 0.418 nan 8.290 nan 0.000 0.490 221 D N 0.066 120.607 120.400 0.234 0.000 2.494 221 D HA 0.289 4.930 4.640 0.002 0.000 0.259 221 D C 0.235 176.610 176.300 0.125 0.000 1.109 221 D CA -0.569 53.571 54.000 0.232 0.000 1.040 221 D CB 0.334 41.281 40.800 0.245 0.000 1.175 221 D HN 0.402 nan 8.370 nan 0.000 0.584 222 N N -0.458 118.284 118.700 0.070 0.000 2.223 222 N HA -0.144 4.597 4.740 0.002 0.000 0.185 222 N C 1.478 177.024 175.510 0.060 0.000 1.016 222 N CA 1.477 54.562 53.050 0.057 0.000 0.863 222 N CB -0.489 38.016 38.487 0.030 0.000 0.983 222 N HN 0.597 nan 8.380 nan 0.000 0.429 223 S N -0.740 114.997 115.700 0.061 0.000 2.607 223 S HA 0.193 4.664 4.470 0.002 0.000 0.224 223 S C 1.334 175.976 174.600 0.070 0.000 0.969 223 S CA 0.435 58.669 58.200 0.056 0.000 0.927 223 S CB -0.302 62.926 63.200 0.048 0.000 0.772 223 S HN 0.449 nan 8.310 nan 0.000 0.533 224 G N 1.086 109.942 108.800 0.093 0.000 2.149 224 G HA2 -0.236 3.725 3.960 0.002 0.000 0.235 224 G HA3 -0.236 3.725 3.960 0.002 0.000 0.235 224 G C -0.058 174.937 174.900 0.159 0.000 1.018 224 G CA -0.244 44.933 45.100 0.128 0.000 0.728 224 G HN 0.592 nan 8.290 nan 0.000 0.508 225 R N -0.763 119.806 120.500 0.116 0.000 2.540 225 R HA 0.594 4.935 4.340 0.002 0.000 0.287 225 R C 0.275 176.597 176.300 0.037 0.000 0.980 225 R CA -0.821 55.332 56.100 0.088 0.000 0.966 225 R CB 1.866 32.182 30.300 0.028 0.000 1.106 225 R HN 0.069 nan 8.270 nan 0.000 0.480 226 V N 2.647 122.564 119.914 0.006 0.000 2.583 226 V HA 0.046 4.167 4.120 0.002 0.000 0.287 226 V C 0.812 176.796 176.094 -0.183 0.000 1.051 226 V CA 0.043 62.306 62.300 -0.061 0.000 1.010 226 V CB 1.591 33.397 31.823 -0.029 0.000 0.988 226 V HN 0.652 nan 8.190 nan 0.000 0.478 227 V N 3.320 123.092 119.914 -0.238 0.000 3.570 227 V HA 0.594 4.715 4.120 0.002 0.000 0.257 227 V C 0.571 176.451 176.094 -0.356 0.000 1.272 227 V CA 1.138 63.150 62.300 -0.480 0.000 1.079 227 V CB 0.608 32.049 31.823 -0.637 0.000 0.829 227 V HN 1.010 nan 8.190 nan 0.000 0.454 228 A N -0.444 122.239 122.820 -0.228 0.000 2.515 228 A HA 0.745 5.066 4.320 0.002 0.000 0.292 228 A C -1.827 175.667 177.584 -0.150 0.000 1.065 228 A CA -0.402 51.499 52.037 -0.226 0.000 0.641 228 A CB 1.107 19.671 19.000 -0.728 0.000 1.306 228 A HN 0.030 nan 8.150 nan 0.000 0.441 229 I N 1.139 121.637 120.570 -0.119 0.000 2.468 229 I HA 0.339 4.510 4.170 0.002 0.000 0.285 229 I C -0.599 175.479 176.117 -0.064 0.000 1.039 229 I CA -0.951 60.323 61.300 -0.043 0.000 1.074 229 I CB 1.925 39.963 38.000 0.062 0.000 1.228 229 I HN 0.411 nan 8.210 nan 0.000 0.436 230 V N 7.041 126.943 119.914 -0.020 0.000 2.585 230 V HA 0.095 4.216 4.120 0.002 0.000 0.296 230 V C 0.903 177.056 176.094 0.099 0.000 1.035 230 V CA 0.416 62.728 62.300 0.020 0.000 1.084 230 V CB 1.146 33.064 31.823 0.158 0.000 0.953 230 V HN 0.673 nan 8.190 nan 0.000 0.483 231 L N 3.232 124.469 121.223 0.023 0.000 2.694 231 L HA 0.596 4.937 4.340 0.002 0.000 0.228 231 L C 0.983 177.815 176.870 -0.064 0.000 1.048 231 L CA 0.754 55.648 54.840 0.091 0.000 0.887 231 L CB 0.442 42.526 42.059 0.042 0.000 1.265 231 L HN 0.827 nan 8.230 nan 0.000 0.492 232 G N -0.902 107.641 108.800 -0.429 0.000 2.430 232 G HA2 0.531 4.492 3.960 0.002 0.000 0.300 232 G HA3 0.531 4.492 3.960 0.002 0.000 0.300 232 G C -1.775 172.294 174.900 -1.386 0.000 1.330 232 G CA 0.043 44.466 45.100 -1.128 0.000 0.813 232 G HN 0.081 nan 8.290 nan 0.000 0.487 233 G N -1.603 106.273 108.800 -1.541 0.000 2.733 233 G HA2 0.783 4.744 3.960 0.002 0.000 0.297 233 G HA3 0.783 4.744 3.960 0.002 0.000 0.297 233 G C -0.996 173.755 174.900 -0.249 0.000 1.422 233 G CA 0.433 45.097 45.100 -0.727 0.000 0.942 233 G HN 1.700 nan 8.290 nan 0.000 0.510 234 A N 1.614 124.368 122.820 -0.110 0.000 2.285 234 A HA 0.652 4.973 4.320 0.002 0.000 0.310 234 A C -0.685 176.918 177.584 0.031 0.000 1.266 234 A CA -0.652 51.367 52.037 -0.031 0.000 0.832 234 A CB 0.696 19.664 19.000 -0.053 0.000 1.163 234 A HN 0.487 nan 8.150 nan 0.000 0.499 235 D N 2.225 122.666 120.400 0.069 0.000 2.417 235 D HA 0.276 4.917 4.640 0.002 0.000 0.250 235 D C -0.158 176.170 176.300 0.047 0.000 1.166 235 D CA 0.920 54.967 54.000 0.078 0.000 0.881 235 D CB 0.806 41.660 40.800 0.091 0.000 1.164 235 D HN 0.575 nan 8.370 nan 0.000 0.467 236 E N 1.349 121.575 120.200 0.045 0.000 2.518 236 E HA 0.455 4.806 4.350 0.002 0.000 0.240 236 E C 0.775 177.395 176.600 0.032 0.000 0.996 236 E CA -0.741 55.676 56.400 0.029 0.000 0.768 236 E CB 1.250 30.961 29.700 0.018 0.000 1.329 236 E HN 0.590 nan 8.360 nan 0.000 0.408 237 G N 2.428 111.247 108.800 0.031 0.000 2.561 237 G HA2 -0.447 3.514 3.960 0.002 0.000 0.289 237 G HA3 -0.447 3.514 3.960 0.002 0.000 0.289 237 G C 1.106 176.030 174.900 0.040 0.000 1.169 237 G CA 0.614 45.732 45.100 0.031 0.000 0.980 237 G HN 0.566 nan 8.290 nan 0.000 0.550 238 T N -0.356 114.222 114.554 0.041 0.000 3.113 238 T HA 0.386 4.737 4.350 0.002 0.000 0.263 238 T C 1.180 175.918 174.700 0.064 0.000 1.143 238 T CA 1.704 63.833 62.100 0.049 0.000 1.090 238 T CB 0.006 68.901 68.868 0.045 0.000 0.922 238 T HN 0.767 nan 8.240 nan 0.000 0.521 239 R N -0.258 120.281 120.500 0.065 0.000 2.987 239 R HA 0.669 5.010 4.340 0.002 0.000 0.248 239 R C -1.122 175.233 176.300 0.091 0.000 1.264 239 R CA -0.913 55.236 56.100 0.083 0.000 1.026 239 R CB 1.347 31.693 30.300 0.077 0.000 1.286 239 R HN -0.023 nan 8.270 nan 0.000 0.483 240 T N 0.680 115.301 114.554 0.112 0.000 2.879 240 T HA 0.465 4.816 4.350 0.002 0.000 0.290 240 T C -0.949 173.808 174.700 0.095 0.000 0.993 240 T CA -0.671 61.507 62.100 0.130 0.000 0.975 240 T CB 1.703 70.712 68.868 0.234 0.000 0.981 240 T HN 0.641 nan 8.240 nan 0.000 0.439 241 A N 4.279 127.127 122.820 0.047 0.000 2.309 241 A HA 0.685 5.006 4.320 0.002 0.000 0.290 241 A C 0.064 177.629 177.584 -0.031 0.000 1.206 241 A CA -0.521 51.526 52.037 0.016 0.000 0.850 241 A CB -0.078 18.919 19.000 -0.005 0.000 1.118 241 A HN 0.856 nan 8.150 nan 0.000 0.523 242 L N 1.942 123.153 121.223 -0.021 0.000 2.375 242 L HA 0.395 4.736 4.340 0.002 0.000 0.271 242 L C 0.924 177.725 176.870 -0.115 0.000 1.107 242 L CA -0.317 54.453 54.840 -0.116 0.000 0.806 242 L CB 1.549 43.544 42.059 -0.107 0.000 1.146 242 L HN 0.652 nan 8.230 nan 0.000 0.447 243 S N 2.455 118.030 115.700 -0.209 0.000 2.423 243 S HA 0.564 5.035 4.470 0.002 0.000 0.317 243 S C -0.439 174.079 174.600 -0.136 0.000 1.065 243 S CA -0.753 57.351 58.200 -0.159 0.000 1.111 243 S CB 0.278 63.351 63.200 -0.212 0.000 0.968 243 S HN 0.397 nan 8.310 nan 0.000 0.474 244 V N 2.893 122.750 119.914 -0.094 0.000 3.166 244 V HA 0.852 4.973 4.120 0.002 0.000 0.317 244 V C -0.459 175.560 176.094 -0.125 0.000 1.136 244 V CA -0.813 61.413 62.300 -0.122 0.000 1.035 244 V CB 1.646 33.350 31.823 -0.198 0.000 1.110 244 V HN 0.444 nan 8.190 nan 0.000 0.450 245 V N 1.601 121.404 119.914 -0.185 0.000 2.555 245 V HA 0.836 4.957 4.120 0.002 0.000 0.302 245 V C 0.053 175.886 176.094 -0.434 0.000 1.038 245 V CA 0.382 62.475 62.300 -0.344 0.000 0.887 245 V CB 1.875 33.466 31.823 -0.386 0.000 0.991 245 V HN 1.328 nan 8.190 nan 0.000 0.434 246 T N 0.553 114.784 114.554 -0.539 0.000 2.923 246 T HA 0.566 4.917 4.350 0.002 0.000 0.311 246 T C -1.190 173.287 174.700 -0.371 0.000 1.183 246 T CA -0.721 61.249 62.100 -0.216 0.000 1.020 246 T CB 1.575 70.517 68.868 0.124 0.000 1.165 246 T HN 0.536 nan 8.240 nan 0.000 0.482 247 W N 1.983 123.245 121.300 -0.063 0.000 2.578 247 W HA 0.429 5.090 4.660 0.002 0.000 0.353 247 W C 0.586 177.194 176.519 0.148 0.000 1.088 247 W CA -0.866 56.433 57.345 -0.075 0.000 1.235 247 W CB 1.643 30.934 29.460 -0.281 0.000 1.362 247 W HN 0.914 nan 8.180 nan 0.000 0.592 248 N N -0.789 118.067 118.700 0.260 0.000 2.538 248 N HA 0.175 4.916 4.740 0.002 0.000 0.292 248 N C 0.481 176.091 175.510 0.167 0.000 1.262 248 N CA -0.587 52.568 53.050 0.175 0.000 0.976 248 N CB 0.968 39.504 38.487 0.081 0.000 1.161 248 N HN 0.123 nan 8.380 nan 0.000 0.598 249 S N -0.512 115.245 115.700 0.094 0.000 2.442 249 S HA -0.048 4.423 4.470 0.002 0.000 0.236 249 S C 1.032 175.670 174.600 0.062 0.000 1.007 249 S CA 0.958 59.200 58.200 0.070 0.000 0.965 249 S CB -0.135 63.085 63.200 0.034 0.000 0.773 249 S HN 0.448 nan 8.310 nan 0.000 0.504 250 K N 0.509 120.946 120.400 0.060 0.000 2.446 250 K HA 0.257 4.578 4.320 0.002 0.000 0.203 250 K C 1.145 177.778 176.600 0.056 0.000 1.027 250 K CA 0.282 56.596 56.287 0.046 0.000 1.166 250 K CB -0.077 32.444 32.500 0.034 0.000 0.869 250 K HN 0.398 nan 8.250 nan 0.000 0.504 251 G N 1.802 110.656 108.800 0.090 0.000 2.153 251 G HA2 -0.331 3.631 3.960 0.002 0.000 0.252 251 G HA3 -0.331 3.631 3.960 0.002 0.000 0.252 251 G C 0.119 175.115 174.900 0.160 0.000 0.994 251 G CA 0.510 45.675 45.100 0.109 0.000 0.698 251 G HN 0.347 nan 8.290 nan 0.000 0.521 252 K N 1.018 121.484 120.400 0.109 0.000 2.276 252 K HA 0.432 4.753 4.320 0.002 0.000 0.283 252 K C 0.383 176.923 176.600 -0.101 0.000 1.044 252 K CA -0.198 56.104 56.287 0.025 0.000 0.944 252 K CB 0.326 32.824 32.500 -0.002 0.000 1.012 252 K HN 0.071 nan 8.250 nan 0.000 0.472 253 T N 4.995 119.336 114.554 -0.355 0.000 2.870 253 T HA 0.255 4.606 4.350 0.002 0.000 0.300 253 T C 0.148 174.402 174.700 -0.744 0.000 0.989 253 T CA 0.039 61.575 62.100 -0.942 0.000 1.139 253 T CB 0.145 68.239 68.868 -1.290 0.000 0.920 253 T HN 0.411 nan 8.240 nan 0.000 0.537 254 I N 2.691 122.897 120.570 -0.607 0.000 2.647 254 I HA 0.467 4.638 4.170 0.002 0.000 0.295 254 I C -0.036 175.963 176.117 -0.197 0.000 1.078 254 I CA -0.913 60.238 61.300 -0.247 0.000 1.048 254 I CB 2.336 40.262 38.000 -0.124 0.000 1.239 254 I HN 0.298 nan 8.210 nan 0.000 0.421 255 K N 3.801 124.201 120.400 -0.000 0.000 2.535 255 K HA 0.463 4.784 4.320 0.002 0.000 0.253 255 K C -1.265 175.332 176.600 -0.004 0.000 0.953 255 K CA -0.345 55.944 56.287 0.003 0.000 0.863 255 K CB 1.770 34.336 32.500 0.109 0.000 1.111 255 K HN 0.587 nan 8.250 nan 0.000 0.431 256 T N 2.411 116.954 114.554 -0.018 0.000 2.749 256 T HA 0.260 4.611 4.350 0.002 0.000 0.287 256 T C -0.518 174.163 174.700 -0.032 0.000 0.970 256 T CA -0.120 61.976 62.100 -0.008 0.000 0.980 256 T CB 1.216 70.099 68.868 0.026 0.000 0.924 256 T HN 0.353 nan 8.240 nan 0.000 0.456 257 T N 6.347 120.876 114.554 -0.042 0.000 2.892 257 T HA 0.417 4.768 4.350 0.002 0.000 0.311 257 T C -2.185 172.477 174.700 -0.062 0.000 1.033 257 T CA -1.084 60.975 62.100 -0.069 0.000 0.991 257 T CB 1.213 70.034 68.868 -0.078 0.000 0.981 257 T HN 0.397 nan 8.240 nan 0.000 0.457 258 P HA 0.139 nan 4.420 nan 0.000 0.271 258 P C -0.056 177.210 177.300 -0.057 0.000 1.244 258 P CA -0.498 62.570 63.100 -0.054 0.000 0.793 258 P CB 0.810 32.479 31.700 -0.051 0.000 0.984 259 E N 0.068 120.242 120.200 -0.042 0.000 2.417 259 E HA 0.187 4.538 4.350 0.002 0.000 0.261 259 E C 0.687 177.262 176.600 -0.040 0.000 1.000 259 E CA 0.466 56.844 56.400 -0.038 0.000 0.919 259 E CB -0.539 29.145 29.700 -0.027 0.000 0.955 259 E HN 0.768 nan 8.360 nan 0.000 0.455 260 G N 3.881 112.655 108.800 -0.043 0.000 2.272 260 G HA2 -0.242 3.719 3.960 0.002 0.000 0.280 260 G HA3 -0.242 3.719 3.960 0.002 0.000 0.280 260 G C 0.131 174.995 174.900 -0.060 0.000 1.067 260 G CA 0.462 45.538 45.100 -0.041 0.000 0.902 260 G HN 0.555 nan 8.290 nan 0.000 0.500 261 T N 0.921 115.418 114.554 -0.095 0.000 2.832 261 T HA 0.451 4.803 4.350 0.002 0.000 0.296 261 T C 0.569 175.166 174.700 -0.171 0.000 0.968 261 T CA 0.401 62.408 62.100 -0.156 0.000 1.107 261 T CB 0.955 69.709 68.868 -0.190 0.000 0.916 261 T HN 0.656 nan 8.240 nan 0.000 0.517 262 E N 3.321 123.402 120.200 -0.198 0.000 2.175 262 E HA 0.286 4.637 4.350 0.002 0.000 0.278 262 E C -0.813 175.596 176.600 -0.318 0.000 0.969 262 E CA -0.857 55.454 56.400 -0.150 0.000 0.796 262 E CB 1.161 30.871 29.700 0.017 0.000 1.104 262 E HN 0.522 nan 8.360 nan 0.000 0.395 263 E N 3.627 123.672 120.200 -0.259 0.000 2.324 263 E HA 0.051 4.402 4.350 0.002 0.000 0.271 263 E C -0.612 176.012 176.600 0.041 0.000 1.028 263 E CA -0.292 55.907 56.400 -0.335 0.000 0.890 263 E CB 0.551 29.850 29.700 -0.668 0.000 1.004 263 E HN 0.458 nan 8.360 nan 0.000 0.431 264 W N 0.000 121.385 121.300 0.142 0.000 2.388 264 W HA 0.000 4.661 4.660 0.002 0.000 0.303 264 W CA 0.000 57.454 57.345 0.182 0.000 1.226 264 W CB 0.000 29.553 29.460 0.155 0.000 1.126 264 W HN 0.000 nan 8.180 nan 0.000 0.535