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 2zmh_1_A DATA FIRST_RESID 123 DATA SEQUENCE KLSEEQQHII AILLDAHHKT YDPTYADFRD FRPPVRMXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXSPLSM DATA SEQUENCE LPHLADLVSY SIQKVIGFAK MIPGFRDLTS DDQIVLLKSS AIEVIMLRSN DATA SEQUENCE QSFTMDDMSW DCGSQDYKYD VTDVSKAGHT LELIEPLIKF QVGLKKLNLH DATA SEQUENCE EEEHVLLMAI CIVSPDRPGV QDAKLVEAIQ DRLSNTLQTY IRCRHPPPGS DATA SEQUENCE HQLYAKMIQK LADLRSLNEE HSKQYRSLSF QPENSMKLTP LVLEVFGN 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 123 K HA 0.000 nan 4.320 nan 0.000 0.191 123 K C 0.000 176.608 176.600 0.013 0.000 0.988 123 K CA 0.000 56.290 56.287 0.005 0.000 0.838 123 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 124 L N 4.497 125.732 121.223 0.020 0.000 2.515 124 L HA 0.132 4.473 4.340 0.002 0.000 0.281 124 L C 0.433 177.329 176.870 0.044 0.000 1.131 124 L CA -0.003 54.862 54.840 0.042 0.000 0.905 124 L CB 0.511 42.602 42.059 0.054 0.000 1.246 124 L HN 0.401 nan 8.230 nan 0.000 0.463 125 S N 2.932 118.657 115.700 0.042 0.000 2.596 125 S HA 0.075 4.546 4.470 0.002 0.000 0.260 125 S C 1.067 175.696 174.600 0.047 0.000 1.336 125 S CA -0.663 57.559 58.200 0.036 0.000 0.993 125 S CB 1.003 64.221 63.200 0.030 0.000 0.923 125 S HN 0.604 nan 8.310 nan 0.000 0.567 126 E N 0.821 121.043 120.200 0.037 0.000 2.085 126 E HA -0.207 4.144 4.350 0.002 0.000 0.194 126 E C 1.962 178.599 176.600 0.063 0.000 0.994 126 E CA 1.719 58.143 56.400 0.040 0.000 0.801 126 E CB -0.449 29.259 29.700 0.014 0.000 0.743 126 E HN 0.937 nan 8.360 nan 0.000 0.453 127 E N 1.020 121.252 120.200 0.054 0.000 2.051 127 E HA -0.214 4.137 4.350 0.002 0.000 0.192 127 E C 2.073 178.742 176.600 0.115 0.000 0.991 127 E CA 1.213 57.661 56.400 0.082 0.000 0.799 127 E CB 0.031 29.762 29.700 0.052 0.000 0.748 127 E HN 0.232 nan 8.360 nan 0.000 0.449 128 Q N -0.054 119.795 119.800 0.082 0.000 2.124 128 Q HA -0.200 4.141 4.340 0.002 0.000 0.202 128 Q C 2.310 178.365 176.000 0.091 0.000 0.977 128 Q CA 1.669 57.519 55.803 0.078 0.000 0.850 128 Q CB -0.034 28.746 28.738 0.070 0.000 0.901 128 Q HN 0.441 nan 8.270 nan 0.000 0.429 129 Q N -0.594 119.270 119.800 0.106 0.000 2.119 129 Q HA -0.213 4.128 4.340 0.002 0.000 0.201 129 Q C 1.862 177.929 176.000 0.113 0.000 0.972 129 Q CA 1.376 57.246 55.803 0.111 0.000 0.847 129 Q CB -0.172 28.629 28.738 0.105 0.000 0.903 129 Q HN 0.453 nan 8.270 nan 0.000 0.433 130 H N 0.947 120.032 119.070 0.026 0.000 2.321 130 H HA -0.060 4.497 4.556 0.002 0.000 0.300 130 H C 1.769 177.099 175.328 0.004 0.000 1.087 130 H CA 1.609 57.666 56.048 0.014 0.000 1.319 130 H CB -0.129 29.639 29.762 0.010 0.000 1.379 130 H HN 0.143 nan 8.280 nan 0.000 0.501 131 I N 0.128 120.677 120.570 -0.035 0.000 2.151 131 I HA -0.288 3.884 4.170 0.002 0.000 0.243 131 I C 1.938 177.988 176.117 -0.111 0.000 1.080 131 I CA 0.990 62.230 61.300 -0.101 0.000 1.339 131 I CB -0.319 37.670 38.000 -0.018 0.000 1.039 131 I HN 0.309 nan 8.210 nan 0.000 0.409 132 I N 1.207 121.743 120.570 -0.057 0.000 2.179 132 I HA -0.269 3.902 4.170 0.002 0.000 0.242 132 I C 2.947 179.016 176.117 -0.080 0.000 1.088 132 I CA 1.796 63.057 61.300 -0.065 0.000 1.357 132 I CB -1.752 36.231 38.000 -0.029 0.000 1.051 132 I HN 0.188 nan 8.210 nan 0.000 0.409 133 A N 1.514 124.292 122.820 -0.071 0.000 1.892 133 A HA -0.198 4.123 4.320 0.002 0.000 0.218 133 A C 2.288 179.793 177.584 -0.131 0.000 1.188 133 A CA 1.528 53.520 52.037 -0.075 0.000 0.631 133 A CB -0.682 18.296 19.000 -0.036 0.000 0.822 133 A HN 0.296 nan 8.150 nan 0.000 0.447 134 I N -0.085 120.351 120.570 -0.223 0.000 2.127 134 I HA -0.250 3.921 4.170 0.002 0.000 0.241 134 I C 2.516 178.541 176.117 -0.154 0.000 1.075 134 I CA 1.481 62.647 61.300 -0.223 0.000 1.334 134 I CB -1.437 36.379 38.000 -0.306 0.000 1.040 134 I HN 0.310 nan 8.210 nan 0.000 0.405 135 L N -0.217 120.925 121.223 -0.136 0.000 2.141 135 L HA -0.178 4.163 4.340 0.002 0.000 0.209 135 L C 2.626 179.519 176.870 0.039 0.000 1.094 135 L CA 0.822 55.625 54.840 -0.063 0.000 0.763 135 L CB -0.486 41.554 42.059 -0.031 0.000 0.908 135 L HN 0.208 nan 8.230 nan 0.000 0.437 136 L N -0.308 120.873 121.223 -0.071 0.000 2.027 136 L HA -0.232 4.109 4.340 0.002 0.000 0.206 136 L C 2.315 178.945 176.870 -0.399 0.000 1.074 136 L CA 1.419 56.139 54.840 -0.200 0.000 0.745 136 L CB -0.500 41.438 42.059 -0.200 0.000 0.898 136 L HN 0.262 nan 8.230 nan 0.000 0.433 137 D N -0.034 120.233 120.400 -0.222 0.000 2.144 137 D HA -0.171 4.471 4.640 0.002 0.000 0.199 137 D C 2.124 178.423 176.300 -0.002 0.000 0.984 137 D CA 1.328 55.261 54.000 -0.112 0.000 0.834 137 D CB 0.156 40.936 40.800 -0.034 0.000 0.955 137 D HN 0.252 nan 8.370 nan 0.000 0.465 138 A N -0.563 122.272 122.820 0.025 0.000 1.902 138 A HA -0.222 4.099 4.320 0.002 0.000 0.217 138 A C 2.160 179.951 177.584 0.345 0.000 1.181 138 A CA 2.029 54.135 52.037 0.114 0.000 0.623 138 A CB -1.058 17.910 19.000 -0.053 0.000 0.818 138 A HN 0.461 nan 8.150 nan 0.000 0.443 139 H N -0.656 118.574 119.070 0.267 0.000 2.326 139 H HA -0.116 4.441 4.556 0.002 0.000 0.301 139 H C 1.854 177.341 175.328 0.264 0.000 1.081 139 H CA 2.160 58.346 56.048 0.230 0.000 1.334 139 H CB -0.568 29.252 29.762 0.098 0.000 1.385 139 H HN 0.755 nan 8.280 nan 0.000 0.504 140 H N -0.098 119.008 119.070 0.061 0.000 2.387 140 H HA -0.063 4.493 4.556 0.001 0.000 0.299 140 H C 1.822 177.150 175.328 0.000 0.000 1.099 140 H CA 0.964 56.997 56.048 -0.025 0.000 1.315 140 H CB 0.246 30.024 29.762 0.027 0.000 1.380 140 H HN 0.319 nan 8.280 nan 0.000 0.513 141 K N 0.275 120.775 120.400 0.168 0.000 2.439 141 K HA -0.042 4.280 4.320 0.002 0.000 0.197 141 K C 1.361 178.014 176.600 0.088 0.000 1.041 141 K CA 1.452 57.803 56.287 0.107 0.000 0.970 141 K CB 0.353 32.906 32.500 0.088 0.000 0.773 141 K HN 0.403 nan 8.250 nan 0.000 0.479 142 T N -3.826 110.797 114.554 0.114 0.000 3.058 142 T HA 0.084 4.435 4.350 0.002 0.000 0.278 142 T C -0.398 174.374 174.700 0.120 0.000 0.974 142 T CA -0.468 61.696 62.100 0.107 0.000 0.893 142 T CB -0.042 68.927 68.868 0.169 0.000 1.138 142 T HN 0.026 nan 8.240 nan 0.000 0.529 143 Y N 2.472 122.727 120.300 -0.074 0.000 2.426 143 Y HA 0.517 5.068 4.550 0.002 0.000 0.325 143 Y C -1.185 174.654 175.900 -0.102 0.000 0.989 143 Y CA -1.720 56.333 58.100 -0.078 0.000 1.284 143 Y CB 1.193 39.477 38.460 -0.293 0.000 1.104 143 Y HN 0.058 nan 8.280 nan 0.000 0.481 144 D N 8.328 128.606 120.400 -0.203 0.000 2.393 144 D HA 0.226 4.867 4.640 0.002 0.000 0.232 144 D C -1.883 174.090 176.300 -0.545 0.000 1.192 144 D CA -2.518 51.347 54.000 -0.225 0.000 0.882 144 D CB 1.415 42.144 40.800 -0.119 0.000 1.038 144 D HN 0.302 nan 8.370 nan 0.000 0.499 145 P HA -0.075 nan 4.420 nan 0.000 0.239 145 P C 0.858 177.683 177.300 -0.791 0.000 1.184 145 P CA 0.712 63.446 63.100 -0.610 0.000 0.760 145 P CB -0.067 31.547 31.700 -0.144 0.000 0.884 146 T N -5.916 108.295 114.554 -0.572 0.000 3.060 146 T HA -0.002 4.349 4.350 0.002 0.000 0.249 146 T C 0.825 175.339 174.700 -0.310 0.000 1.079 146 T CA -0.312 61.587 62.100 -0.335 0.000 1.013 146 T CB -1.155 67.610 68.868 -0.172 0.000 0.975 146 T HN 0.019 nan 8.240 nan 0.000 0.518 147 Y N 0.262 120.389 120.300 -0.289 0.000 3.875 147 Y HA -0.331 4.220 4.550 0.001 0.000 0.216 147 Y C 1.880 177.521 175.900 -0.432 0.000 1.148 147 Y CA -0.086 57.668 58.100 -0.577 0.000 1.629 147 Y CB -2.299 35.527 38.460 -1.057 0.000 1.506 147 Y HN 0.475 nan 8.280 nan 0.000 0.629 148 A N -0.064 122.670 122.820 -0.144 0.000 1.978 148 A HA -0.220 4.102 4.320 0.002 0.000 0.220 148 A C 1.982 179.486 177.584 -0.134 0.000 1.170 148 A CA 1.957 53.932 52.037 -0.102 0.000 0.636 148 A CB -0.279 18.683 19.000 -0.064 0.000 0.810 148 A HN 0.532 nan 8.150 nan 0.000 0.448 149 D N -0.895 119.427 120.400 -0.129 0.000 2.310 149 D HA -0.077 4.564 4.640 0.002 0.000 0.212 149 D C 1.157 177.039 176.300 -0.695 0.000 0.965 149 D CA 0.567 54.430 54.000 -0.228 0.000 0.879 149 D CB -0.361 40.401 40.800 -0.064 0.000 0.921 149 D HN 0.424 nan 8.370 nan 0.000 0.510 150 F N 1.439 120.668 119.950 -1.201 0.000 2.346 150 F HA -0.114 4.414 4.527 0.002 0.000 0.301 150 F C 2.148 177.088 175.800 -1.434 0.000 1.070 150 F CA 0.730 57.507 58.000 -2.039 0.000 1.407 150 F CB -0.366 37.770 39.000 -1.439 0.000 1.072 150 F HN -0.036 nan 8.300 nan 0.000 0.543 151 R N -0.349 119.819 120.500 -0.553 0.000 2.236 151 R HA -0.066 4.275 4.340 0.002 0.000 0.208 151 R C 1.289 177.524 176.300 -0.108 0.000 1.036 151 R CA 0.914 56.926 56.100 -0.146 0.000 1.001 151 R CB -0.293 29.998 30.300 -0.015 0.000 0.896 151 R HN 0.200 nan 8.270 nan 0.000 0.464 152 D N 0.527 120.792 120.400 -0.225 0.000 2.224 152 D HA -0.043 4.599 4.640 0.002 0.000 0.205 152 D C 0.512 176.896 176.300 0.140 0.000 0.965 152 D CA 0.629 54.617 54.000 -0.020 0.000 0.852 152 D CB -0.036 40.780 40.800 0.026 0.000 0.947 152 D HN 0.098 nan 8.370 nan 0.000 0.494 153 F N 1.366 121.288 119.950 -0.047 0.000 2.545 153 F HA 0.106 4.632 4.527 -0.001 0.000 0.348 153 F C 1.455 177.306 175.800 0.084 0.000 1.163 153 F CA -0.876 57.088 58.000 -0.059 0.000 1.331 153 F CB 0.448 39.315 39.000 -0.222 0.000 1.138 153 F HN -0.458 nan 8.300 nan 0.000 0.602 154 R N 2.657 123.320 120.500 0.272 0.000 2.583 154 R HA 0.024 4.365 4.340 0.002 0.000 0.274 154 R C -2.274 174.245 176.300 0.365 0.000 0.998 154 R CA -1.220 55.019 56.100 0.231 0.000 1.081 154 R CB -0.364 30.024 30.300 0.146 0.000 0.940 154 R HN 0.252 nan 8.270 nan 0.000 0.413 155 P HA 0.025 nan 4.420 nan 0.000 0.268 155 P C -2.436 174.924 177.300 0.100 0.000 1.204 155 P CA -1.086 62.128 63.100 0.190 0.000 0.768 155 P CB 0.214 31.977 31.700 0.104 0.000 0.842 156 P HA 0.115 nan 4.420 nan 0.000 0.275 156 P C -0.728 176.545 177.300 -0.045 0.000 1.228 156 P CA -0.070 62.919 63.100 -0.184 0.000 0.786 156 P CB 0.647 32.062 31.700 -0.475 0.000 0.927 157 V N 4.481 124.403 119.914 0.012 0.000 2.443 157 V HA 0.365 4.486 4.120 0.002 0.000 0.293 157 V C 0.567 176.676 176.094 0.025 0.000 1.021 157 V CA -0.475 61.834 62.300 0.015 0.000 0.848 157 V CB 1.324 33.165 31.823 0.029 0.000 0.998 157 V HN 0.441 nan 8.190 nan 0.000 0.424 158 R N 4.771 125.278 120.500 0.011 0.000 2.860 158 R HA 0.517 4.858 4.340 0.002 0.000 0.282 158 R C 0.077 176.385 176.300 0.013 0.000 1.408 158 R CA -0.351 55.761 56.100 0.021 0.000 1.636 158 R CB 0.780 31.090 30.300 0.016 0.000 1.187 158 R HN 0.649 nan 8.270 nan 0.000 0.611 219 P HA 0.352 nan 4.420 nan 0.000 0.271 219 P C 0.304 177.612 177.300 0.014 0.000 1.380 219 P CA 0.139 63.248 63.100 0.014 0.000 0.992 219 P CB -0.173 31.533 31.700 0.010 0.000 1.230 220 L N 2.010 123.243 121.223 0.016 0.000 3.677 220 L HA -0.265 4.076 4.340 0.002 0.000 0.464 220 L C 1.494 178.383 176.870 0.030 0.000 1.278 220 L CA 0.674 55.524 54.840 0.017 0.000 0.806 220 L CB -2.424 39.635 42.059 -0.001 0.000 1.610 220 L HN 0.436 nan 8.230 nan 0.000 0.867 221 S N -1.691 114.034 115.700 0.040 0.000 2.481 221 S HA 0.021 4.492 4.470 0.002 0.000 0.231 221 S C 1.451 176.092 174.600 0.069 0.000 0.996 221 S CA 0.586 58.815 58.200 0.047 0.000 0.942 221 S CB 0.138 63.364 63.200 0.043 0.000 0.768 221 S HN 0.533 nan 8.310 nan 0.000 0.520 222 M N 0.623 120.273 119.600 0.083 0.000 2.333 222 M HA 0.415 4.896 4.480 0.002 0.000 0.257 222 M C 1.511 177.880 176.300 0.114 0.000 1.078 222 M CA -0.008 55.367 55.300 0.126 0.000 1.005 222 M CB -0.521 32.169 32.600 0.149 0.000 1.444 222 M HN 0.399 nan 8.290 nan 0.000 0.496 223 L N 1.583 122.846 121.223 0.068 0.000 2.017 223 L HA -0.068 4.274 4.340 0.002 0.000 0.208 223 L C -0.774 176.115 176.870 0.033 0.000 1.073 223 L CA 1.835 56.698 54.840 0.038 0.000 0.745 223 L CB -1.200 40.869 42.059 0.016 0.000 0.894 223 L HN 0.103 nan 8.230 nan 0.000 0.432 224 P HA -0.170 nan 4.420 nan 0.000 0.217 224 P C 0.955 178.286 177.300 0.051 0.000 1.150 224 P CA 1.557 64.682 63.100 0.042 0.000 0.832 224 P CB -0.073 31.663 31.700 0.060 0.000 0.787 225 H N -0.327 118.751 119.070 0.012 0.000 2.307 225 H HA 0.020 4.578 4.556 0.003 0.000 0.303 225 H C 1.756 177.014 175.328 -0.116 0.000 1.073 225 H CA 1.406 57.469 56.048 0.026 0.000 1.338 225 H CB -0.940 28.910 29.762 0.146 0.000 1.389 225 H HN -0.071 nan 8.280 nan 0.000 0.503 226 L N -0.071 121.083 121.223 -0.115 0.000 2.275 226 L HA -0.033 4.308 4.340 0.002 0.000 0.215 226 L C 2.740 179.431 176.870 -0.299 0.000 1.119 226 L CA 0.634 55.300 54.840 -0.290 0.000 0.790 226 L CB -0.542 41.436 42.059 -0.135 0.000 0.919 226 L HN 0.430 nan 8.230 nan 0.000 0.443 227 A N 0.412 123.113 122.820 -0.198 0.000 1.858 227 A HA -0.237 4.084 4.320 0.002 0.000 0.216 227 A C 1.922 179.313 177.584 -0.323 0.000 1.190 227 A CA 2.083 54.013 52.037 -0.178 0.000 0.617 227 A CB -0.511 18.432 19.000 -0.095 0.000 0.827 227 A HN 0.325 nan 8.150 nan 0.000 0.443 228 D N -0.317 119.825 120.400 -0.430 0.000 2.144 228 D HA -0.118 4.524 4.640 0.002 0.000 0.199 228 D C 1.904 177.527 176.300 -1.128 0.000 0.984 228 D CA 0.940 54.555 54.000 -0.641 0.000 0.834 228 D CB -0.395 40.055 40.800 -0.584 0.000 0.955 228 D HN 0.434 nan 8.370 nan 0.000 0.465 229 L N 0.390 120.833 121.223 -1.299 0.000 1.994 229 L HA -0.170 4.171 4.340 0.002 0.000 0.208 229 L C 2.211 178.685 176.870 -0.661 0.000 1.071 229 L CA 1.026 55.054 54.840 -1.354 0.000 0.745 229 L CB -0.092 41.339 42.059 -1.047 0.000 0.892 229 L HN -0.094 nan 8.230 nan 0.000 0.431 230 V N -1.095 118.543 119.914 -0.459 0.000 2.358 230 V HA -0.274 3.848 4.120 0.002 0.000 0.246 230 V C 2.701 178.632 176.094 -0.271 0.000 1.047 230 V CA 1.862 64.003 62.300 -0.266 0.000 1.035 230 V CB -0.251 31.482 31.823 -0.151 0.000 0.658 230 V HN 0.505 nan 8.190 nan 0.000 0.452 231 S N -1.250 114.256 115.700 -0.322 0.000 2.370 231 S HA -0.269 4.202 4.470 0.002 0.000 0.226 231 S C 1.974 176.455 174.600 -0.198 0.000 1.033 231 S CA 2.032 60.062 58.200 -0.283 0.000 1.011 231 S CB -0.447 62.599 63.200 -0.256 0.000 0.852 231 S HN 0.687 nan 8.310 nan 0.000 0.457 232 Y N 1.962 122.050 120.300 -0.354 0.000 2.128 232 Y HA -0.163 4.390 4.550 0.005 0.000 0.284 232 Y C 2.559 178.375 175.900 -0.139 0.000 1.154 232 Y CA 2.135 60.098 58.100 -0.228 0.000 1.149 232 Y CB -0.677 37.608 38.460 -0.291 0.000 0.976 232 Y HN 0.276 nan 8.280 nan 0.000 0.505 233 S N 0.589 116.303 115.700 0.022 0.000 2.368 233 S HA -0.182 4.289 4.470 0.002 0.000 0.225 233 S C 1.992 176.549 174.600 -0.071 0.000 1.030 233 S CA 1.587 59.797 58.200 0.017 0.000 0.999 233 S CB -0.522 62.699 63.200 0.034 0.000 0.844 233 S HN 0.497 nan 8.310 nan 0.000 0.459 234 I N 1.792 122.287 120.570 -0.125 0.000 2.163 234 I HA -0.301 3.871 4.170 0.002 0.000 0.243 234 I C 2.735 178.778 176.117 -0.122 0.000 1.085 234 I CA 1.372 62.592 61.300 -0.133 0.000 1.347 234 I CB -0.486 37.378 38.000 -0.227 0.000 1.044 234 I HN 0.349 nan 8.210 nan 0.000 0.408 235 Q N 0.539 120.240 119.800 -0.166 0.000 2.077 235 Q HA -0.231 4.110 4.340 0.002 0.000 0.206 235 Q C 2.248 178.163 176.000 -0.142 0.000 0.989 235 Q CA 1.387 57.093 55.803 -0.162 0.000 0.853 235 Q CB -0.104 28.502 28.738 -0.220 0.000 0.907 235 Q HN 0.376 nan 8.270 nan 0.000 0.418 236 K N 0.097 120.385 120.400 -0.186 0.000 2.097 236 K HA -0.069 4.252 4.320 0.002 0.000 0.205 236 K C 2.102 178.712 176.600 0.018 0.000 1.050 236 K CA 0.755 56.982 56.287 -0.101 0.000 0.938 236 K CB -0.451 31.979 32.500 -0.117 0.000 0.718 236 K HN 0.099 nan 8.250 nan 0.000 0.442 237 V N 1.882 121.801 119.914 0.009 0.000 2.358 237 V HA -0.206 3.915 4.120 0.002 0.000 0.246 237 V C 2.345 178.470 176.094 0.051 0.000 1.047 237 V CA 1.318 63.649 62.300 0.051 0.000 1.035 237 V CB -0.404 31.429 31.823 0.016 0.000 0.658 237 V HN 0.165 nan 8.190 nan 0.000 0.452 238 I N 0.772 121.341 120.570 -0.002 0.000 2.118 238 I HA -0.229 3.942 4.170 0.002 0.000 0.241 238 I C 2.648 178.752 176.117 -0.021 0.000 1.070 238 I CA 1.944 63.235 61.300 -0.016 0.000 1.327 238 I CB -1.057 36.934 38.000 -0.015 0.000 1.034 238 I HN 0.409 nan 8.210 nan 0.000 0.405 239 G N 0.439 109.239 108.800 0.001 0.000 2.440 239 G HA2 -0.327 3.634 3.960 0.002 0.000 0.218 239 G HA3 -0.327 3.634 3.960 0.002 0.000 0.218 239 G C 1.616 176.531 174.900 0.026 0.000 1.154 239 G CA 0.778 45.884 45.100 0.009 0.000 0.767 239 G HN 0.364 nan 8.290 nan 0.000 0.552 240 F N 2.360 122.263 119.950 -0.078 0.000 2.113 240 F HA 0.124 4.652 4.527 0.001 0.000 0.297 240 F C 2.788 178.474 175.800 -0.191 0.000 1.103 240 F CA 1.363 59.313 58.000 -0.083 0.000 1.248 240 F CB -0.387 38.592 39.000 -0.036 0.000 0.999 240 F HN 0.221 nan 8.300 nan 0.000 0.475 241 A N 0.569 123.223 122.820 -0.276 0.000 1.940 241 A HA -0.235 4.086 4.320 0.002 0.000 0.219 241 A C 2.218 179.280 177.584 -0.869 0.000 1.176 241 A CA 1.917 53.498 52.037 -0.760 0.000 0.631 241 A CB -0.769 17.709 19.000 -0.869 0.000 0.814 241 A HN 0.493 nan 8.150 nan 0.000 0.446 242 K N -1.012 119.158 120.400 -0.382 0.000 2.280 242 K HA 0.008 4.329 4.320 0.002 0.000 0.202 242 K C 1.407 177.962 176.600 -0.075 0.000 1.047 242 K CA 1.270 57.523 56.287 -0.056 0.000 0.942 242 K CB -0.192 32.322 32.500 0.024 0.000 0.739 242 K HN 0.553 nan 8.250 nan 0.000 0.457 243 M N 0.648 120.111 119.600 -0.228 0.000 2.428 243 M HA 0.147 4.628 4.480 0.002 0.000 0.239 243 M C 0.149 176.280 176.300 -0.280 0.000 1.121 243 M CA 0.059 55.233 55.300 -0.211 0.000 1.019 243 M CB 0.315 32.789 32.600 -0.211 0.000 1.485 243 M HN -0.039 nan 8.290 nan 0.000 0.484 244 I N 2.881 123.233 120.570 -0.362 0.000 2.587 244 I HA 0.075 4.246 4.170 0.002 0.000 0.284 244 I C -2.023 174.051 176.117 -0.072 0.000 1.134 244 I CA -1.803 59.326 61.300 -0.284 0.000 1.410 244 I CB 0.074 37.889 38.000 -0.309 0.000 1.392 244 I HN -0.194 nan 8.210 nan 0.000 0.545 245 P HA 0.018 nan 4.420 nan 0.000 0.261 245 P C 0.854 178.176 177.300 0.036 0.000 1.183 245 P CA 0.718 63.813 63.100 -0.007 0.000 0.761 245 P CB 0.591 32.282 31.700 -0.014 0.000 0.785 246 G N 2.851 111.680 108.800 0.049 0.000 2.258 246 G HA2 -0.379 3.582 3.960 0.002 0.000 0.233 246 G HA3 -0.379 3.582 3.960 0.002 0.000 0.233 246 G C 0.851 175.787 174.900 0.060 0.000 1.006 246 G CA 0.164 45.291 45.100 0.045 0.000 0.620 246 G HN 0.488 nan 8.290 nan 0.000 0.511 247 F N 2.973 122.894 119.950 -0.048 0.000 2.171 247 F HA -0.003 4.522 4.527 -0.003 0.000 0.300 247 F C 2.789 178.567 175.800 -0.036 0.000 1.090 247 F CA 2.202 60.174 58.000 -0.047 0.000 1.293 247 F CB -0.123 38.835 39.000 -0.070 0.000 1.013 247 F HN 0.388 nan 8.300 nan 0.000 0.486 248 R N -0.354 120.172 120.500 0.043 0.000 2.148 248 R HA -0.111 4.230 4.340 0.002 0.000 0.227 248 R C 1.260 177.503 176.300 -0.096 0.000 1.103 248 R CA 1.638 57.721 56.100 -0.030 0.000 0.983 248 R CB -0.965 29.353 30.300 0.031 0.000 0.874 248 R HN 0.173 nan 8.270 nan 0.000 0.451 249 D N 1.163 121.513 120.400 -0.082 0.000 2.312 249 D HA 0.037 4.678 4.640 0.002 0.000 0.211 249 D C 0.844 177.076 176.300 -0.114 0.000 0.964 249 D CA 0.566 54.520 54.000 -0.075 0.000 0.877 249 D CB -0.004 40.770 40.800 -0.044 0.000 0.924 249 D HN 0.211 nan 8.370 nan 0.000 0.515 250 L N 0.810 121.915 121.223 -0.198 0.000 2.476 250 L HA 0.098 4.439 4.340 0.002 0.000 0.255 250 L C 1.285 178.047 176.870 -0.181 0.000 1.218 250 L CA -0.359 54.354 54.840 -0.213 0.000 0.819 250 L CB 0.277 42.128 42.059 -0.346 0.000 1.119 250 L HN -0.002 nan 8.230 nan 0.000 0.485 251 T N -2.588 111.882 114.554 -0.140 0.000 2.860 251 T HA 0.002 4.353 4.350 0.002 0.000 0.299 251 T C 1.225 175.851 174.700 -0.124 0.000 1.045 251 T CA -0.073 61.963 62.100 -0.106 0.000 1.071 251 T CB 1.310 70.134 68.868 -0.073 0.000 0.985 251 T HN 0.662 nan 8.240 nan 0.000 0.537 252 S N 1.049 116.696 115.700 -0.087 0.000 2.372 252 S HA -0.244 4.227 4.470 0.002 0.000 0.227 252 S C 1.436 175.998 174.600 -0.063 0.000 1.044 252 S CA 2.284 60.443 58.200 -0.070 0.000 1.050 252 S CB -1.015 62.160 63.200 -0.042 0.000 0.901 252 S HN 0.838 nan 8.310 nan 0.000 0.447 253 D N 0.579 120.948 120.400 -0.053 0.000 2.144 253 D HA -0.009 4.633 4.640 0.002 0.000 0.200 253 D C 1.697 177.972 176.300 -0.042 0.000 0.978 253 D CA 1.217 55.195 54.000 -0.036 0.000 0.833 253 D CB -0.271 40.512 40.800 -0.028 0.000 0.961 253 D HN 0.404 nan 8.370 nan 0.000 0.470 254 D N 0.084 120.441 120.400 -0.070 0.000 2.123 254 D HA -0.084 4.557 4.640 0.002 0.000 0.200 254 D C 2.037 178.279 176.300 -0.096 0.000 0.976 254 D CA 0.666 54.620 54.000 -0.077 0.000 0.831 254 D CB -0.159 40.581 40.800 -0.100 0.000 0.974 254 D HN 0.286 nan 8.370 nan 0.000 0.469 255 Q N 0.031 119.719 119.800 -0.187 0.000 2.096 255 Q HA -0.142 4.199 4.340 0.002 0.000 0.204 255 Q C 2.154 178.185 176.000 0.051 0.000 0.982 255 Q CA 0.791 56.474 55.803 -0.200 0.000 0.850 255 Q CB 0.034 28.591 28.738 -0.300 0.000 0.901 255 Q HN 0.298 nan 8.270 nan 0.000 0.422 256 I N 0.279 120.859 120.570 0.017 0.000 2.179 256 I HA -0.217 3.954 4.170 0.002 0.000 0.242 256 I C 2.389 178.536 176.117 0.050 0.000 1.088 256 I CA 1.116 62.442 61.300 0.042 0.000 1.357 256 I CB -1.146 36.865 38.000 0.018 0.000 1.051 256 I HN 0.067 nan 8.210 nan 0.000 0.409 257 V N 1.098 121.030 119.914 0.031 0.000 2.332 257 V HA -0.262 3.859 4.120 0.002 0.000 0.248 257 V C 2.614 178.742 176.094 0.056 0.000 1.055 257 V CA 1.538 63.858 62.300 0.034 0.000 1.038 257 V CB -0.556 31.276 31.823 0.016 0.000 0.651 257 V HN 0.332 nan 8.190 nan 0.000 0.450 258 L N -1.027 120.246 121.223 0.083 0.000 2.093 258 L HA -0.151 4.190 4.340 0.002 0.000 0.208 258 L C 2.372 179.318 176.870 0.127 0.000 1.085 258 L CA 1.333 56.246 54.840 0.123 0.000 0.755 258 L CB -0.441 41.747 42.059 0.214 0.000 0.904 258 L HN 0.302 nan 8.230 nan 0.000 0.435 259 L N -0.467 120.844 121.223 0.147 0.000 2.072 259 L HA -0.171 4.170 4.340 0.002 0.000 0.205 259 L C 2.597 179.514 176.870 0.077 0.000 1.079 259 L CA 1.263 56.169 54.840 0.111 0.000 0.752 259 L CB -0.300 41.832 42.059 0.123 0.000 0.906 259 L HN 0.215 nan 8.230 nan 0.000 0.436 260 K N -0.276 120.168 120.400 0.074 0.000 2.103 260 K HA -0.106 4.215 4.320 0.002 0.000 0.204 260 K C 2.280 178.920 176.600 0.066 0.000 1.052 260 K CA 1.621 57.956 56.287 0.079 0.000 0.945 260 K CB -0.058 32.483 32.500 0.068 0.000 0.722 260 K HN 0.353 nan 8.250 nan 0.000 0.443 261 S N 0.463 116.189 115.700 0.043 0.000 2.425 261 S HA -0.081 4.391 4.470 0.002 0.000 0.225 261 S C 2.074 176.668 174.600 -0.010 0.000 1.024 261 S CA 1.068 59.276 58.200 0.013 0.000 0.951 261 S CB -0.071 63.137 63.200 0.014 0.000 0.796 261 S HN 0.258 nan 8.310 nan 0.000 0.498 262 S N 1.680 117.385 115.700 0.009 0.000 2.503 262 S HA 0.432 4.904 4.470 0.002 0.000 0.217 262 S C 2.014 176.601 174.600 -0.023 0.000 0.999 262 S CA 0.332 58.525 58.200 -0.013 0.000 0.914 262 S CB -0.474 62.733 63.200 0.011 0.000 0.782 262 S HN 0.661 nan 8.310 nan 0.000 0.520 263 A N 2.375 125.208 122.820 0.020 0.000 1.903 263 A HA -0.091 4.231 4.320 0.002 0.000 0.219 263 A C 2.138 179.729 177.584 0.013 0.000 1.191 263 A CA 1.879 53.946 52.037 0.050 0.000 0.638 263 A CB -0.977 18.108 19.000 0.142 0.000 0.823 263 A HN 0.574 nan 8.150 nan 0.000 0.451 264 I N 0.078 120.604 120.570 -0.074 0.000 2.315 264 I HA -0.185 3.986 4.170 0.002 0.000 0.248 264 I C 2.160 178.124 176.117 -0.255 0.000 1.117 264 I CA 1.847 62.980 61.300 -0.279 0.000 1.404 264 I CB -0.405 37.117 38.000 -0.797 0.000 1.071 264 I HN 0.481 nan 8.210 nan 0.000 0.419 265 E N -0.334 119.738 120.200 -0.213 0.000 2.051 265 E HA -0.183 4.169 4.350 0.002 0.000 0.192 265 E C 2.222 178.746 176.600 -0.126 0.000 0.991 265 E CA 1.747 58.027 56.400 -0.199 0.000 0.799 265 E CB -0.252 29.352 29.700 -0.160 0.000 0.748 265 E HN 0.382 nan 8.360 nan 0.000 0.449 266 V N 1.712 121.577 119.914 -0.081 0.000 2.515 266 V HA -0.211 3.910 4.120 0.002 0.000 0.250 266 V C 2.192 178.269 176.094 -0.028 0.000 1.058 266 V CA 0.963 63.227 62.300 -0.060 0.000 1.064 266 V CB -0.362 31.430 31.823 -0.051 0.000 0.675 266 V HN 0.264 nan 8.190 nan 0.000 0.461 267 I N -0.360 120.196 120.570 -0.025 0.000 2.202 267 I HA -0.233 3.938 4.170 0.002 0.000 0.242 267 I C 2.436 178.572 176.117 0.031 0.000 1.091 267 I CA 1.856 63.163 61.300 0.011 0.000 1.368 267 I CB -1.001 36.987 38.000 -0.020 0.000 1.058 267 I HN 0.307 nan 8.210 nan 0.000 0.410 268 M N -0.060 119.521 119.600 -0.032 0.000 2.080 268 M HA -0.243 4.238 4.480 0.002 0.000 0.260 268 M C 2.398 178.832 176.300 0.223 0.000 1.068 268 M CA 1.865 57.186 55.300 0.035 0.000 1.109 268 M CB -0.447 32.057 32.600 -0.161 0.000 1.342 268 M HN 0.163 nan 8.290 nan 0.000 0.405 269 L N -0.057 121.267 121.223 0.167 0.000 1.994 269 L HA -0.221 4.120 4.340 0.002 0.000 0.208 269 L C 2.800 179.819 176.870 0.249 0.000 1.071 269 L CA 1.562 56.544 54.840 0.237 0.000 0.745 269 L CB -0.680 41.419 42.059 0.065 0.000 0.892 269 L HN 0.377 nan 8.230 nan 0.000 0.431 270 R N -0.014 120.587 120.500 0.169 0.000 2.189 270 R HA -0.107 4.235 4.340 0.002 0.000 0.223 270 R C 2.163 178.698 176.300 0.390 0.000 1.092 270 R CA 1.453 57.705 56.100 0.253 0.000 0.989 270 R CB -0.726 29.712 30.300 0.230 0.000 0.876 270 R HN 0.396 nan 8.270 nan 0.000 0.457 271 S N 0.624 116.562 115.700 0.398 0.000 2.474 271 S HA -0.161 4.311 4.470 0.002 0.000 0.235 271 S C 1.713 176.680 174.600 0.612 0.000 0.997 271 S CA 0.958 59.477 58.200 0.531 0.000 0.949 271 S CB -0.635 62.813 63.200 0.412 0.000 0.766 271 S HN 0.531 nan 8.310 nan 0.000 0.517 272 N N 1.267 120.222 118.700 0.424 0.000 2.272 272 N HA -0.231 4.510 4.740 0.002 0.000 0.185 272 N C 1.989 177.642 175.510 0.238 0.000 1.014 272 N CA 1.287 54.503 53.050 0.277 0.000 0.870 272 N CB -0.236 38.333 38.487 0.136 0.000 0.975 272 N HN 0.705 nan 8.380 nan 0.000 0.433 273 Q N 0.372 120.287 119.800 0.191 0.000 2.124 273 Q HA -0.104 4.237 4.340 0.002 0.000 0.202 273 Q C 1.753 177.923 176.000 0.284 0.000 0.977 273 Q CA 1.710 57.570 55.803 0.096 0.000 0.850 273 Q CB 0.025 28.682 28.738 -0.134 0.000 0.901 273 Q HN 0.400 nan 8.270 nan 0.000 0.429 274 S N -1.146 114.832 115.700 0.463 0.000 2.535 274 S HA 0.071 4.542 4.470 0.002 0.000 0.214 274 S C 0.204 175.003 174.600 0.330 0.000 0.980 274 S CA -0.719 57.742 58.200 0.437 0.000 0.907 274 S CB -0.026 63.443 63.200 0.449 0.000 0.790 274 S HN 0.326 nan 8.310 nan 0.000 0.510 275 F N 2.926 122.950 119.950 0.122 0.000 2.427 275 F HA 0.541 5.069 4.527 0.002 0.000 0.352 275 F C 0.214 175.942 175.800 -0.121 0.000 1.100 275 F CA -0.000 57.889 58.000 -0.185 0.000 1.191 275 F CB 1.392 40.152 39.000 -0.399 0.000 1.128 275 F HN 0.037 nan 8.300 nan 0.000 0.533 276 T N 7.317 121.429 114.554 -0.736 0.000 2.824 276 T HA 0.279 4.630 4.350 0.002 0.000 0.282 276 T C 0.997 175.305 174.700 -0.653 0.000 0.993 276 T CA -0.792 61.027 62.100 -0.467 0.000 0.967 276 T CB 1.018 69.727 68.868 -0.266 0.000 0.960 276 T HN 0.752 nan 8.240 nan 0.000 0.441 277 M N 2.217 121.645 119.600 -0.286 0.000 2.476 277 M HA -0.010 4.471 4.480 0.002 0.000 0.262 277 M C 1.055 177.257 176.300 -0.164 0.000 1.079 277 M CA 0.929 56.129 55.300 -0.167 0.000 1.104 277 M CB -0.407 32.181 32.600 -0.019 0.000 1.409 277 M HN 0.598 nan 8.290 nan 0.000 0.467 278 D N 1.706 122.009 120.400 -0.163 0.000 2.315 278 D HA -0.159 4.482 4.640 0.002 0.000 0.211 278 D C 0.803 177.026 176.300 -0.128 0.000 0.977 278 D CA 1.414 55.343 54.000 -0.119 0.000 0.894 278 D CB -0.138 40.600 40.800 -0.104 0.000 0.910 278 D HN 0.605 nan 8.370 nan 0.000 0.490 279 D N -2.416 117.867 120.400 -0.194 0.000 2.902 279 D HA -0.106 4.535 4.640 0.002 0.000 0.331 279 D C 0.046 176.211 176.300 -0.225 0.000 1.519 279 D CA -0.160 53.745 54.000 -0.159 0.000 0.925 279 D CB -0.578 40.151 40.800 -0.120 0.000 1.620 279 D HN -0.149 nan 8.370 nan 0.000 0.390 280 M N 0.714 120.072 119.600 -0.404 0.000 2.249 280 M HA -0.169 4.313 4.480 0.002 0.000 0.198 280 M C -0.299 175.690 176.300 -0.519 0.000 0.394 280 M CA 1.018 56.011 55.300 -0.511 0.000 0.427 280 M CB -3.220 29.349 32.600 -0.052 0.000 1.307 280 M HN 0.531 nan 8.290 nan 0.000 0.924 281 S N -1.826 113.454 115.700 -0.699 0.000 2.634 281 S HA 0.786 5.257 4.470 0.002 0.000 0.296 281 S C -0.614 173.748 174.600 -0.397 0.000 1.104 281 S CA -0.905 57.112 58.200 -0.306 0.000 0.920 281 S CB 2.221 65.384 63.200 -0.061 0.000 1.111 281 S HN 0.465 nan 8.310 nan 0.000 0.493 282 W N 1.815 123.210 121.300 0.159 0.000 2.342 282 W HA 0.283 4.945 4.660 0.003 0.000 0.310 282 W C -0.449 176.149 176.519 0.133 0.000 1.128 282 W CA -0.222 57.266 57.345 0.239 0.000 1.322 282 W CB 1.031 30.736 29.460 0.409 0.000 1.251 282 W HN 0.737 nan 8.180 nan 0.000 0.439 283 D N 3.267 123.773 120.400 0.178 0.000 2.467 283 D HA 0.184 4.825 4.640 0.002 0.000 0.220 283 D C -0.284 176.004 176.300 -0.021 0.000 1.103 283 D CA -0.295 53.731 54.000 0.043 0.000 0.886 283 D CB 0.300 41.092 40.800 -0.012 0.000 1.025 283 D HN 0.109 nan 8.370 nan 0.000 0.514 284 C N 3.851 123.066 119.300 -0.142 0.000 2.534 284 C HA 0.666 5.127 4.460 0.002 0.000 0.435 284 C C 1.532 176.419 174.990 -0.172 0.000 1.329 284 C CA 0.183 58.884 59.018 -0.528 0.000 1.675 284 C CB -1.330 25.919 27.740 -0.819 0.000 2.384 284 C HN 0.884 nan 8.230 nan 0.000 0.605 285 G N 1.948 110.748 108.800 0.000 0.000 3.675 285 G HA2 -0.261 3.700 3.960 0.002 0.000 0.275 285 G HA3 -0.261 3.700 3.960 0.002 0.000 0.275 285 G C 0.402 175.302 174.900 0.001 0.000 1.648 285 G CA 0.180 45.310 45.100 0.050 0.000 1.093 285 G HN 0.931 nan 8.290 nan 0.000 0.617 286 S N 0.679 116.383 115.700 0.006 0.000 2.600 286 S HA 0.506 4.977 4.470 0.002 0.000 0.265 286 S C 1.035 175.545 174.600 -0.151 0.000 1.325 286 S CA 0.966 59.118 58.200 -0.079 0.000 1.002 286 S CB 1.770 64.889 63.200 -0.134 0.000 0.921 286 S HN 0.900 nan 8.310 nan 0.000 0.554 287 Q N 0.636 120.335 119.800 -0.168 0.000 2.224 287 Q HA -0.060 4.282 4.340 0.002 0.000 0.203 287 Q C 1.045 176.897 176.000 -0.246 0.000 0.970 287 Q CA 2.036 57.737 55.803 -0.169 0.000 0.865 287 Q CB -0.548 28.114 28.738 -0.126 0.000 0.922 287 Q HN 0.897 nan 8.270 nan 0.000 0.445 288 D N -1.252 118.935 120.400 -0.356 0.000 2.117 288 D HA -0.170 4.471 4.640 0.002 0.000 0.197 288 D C 0.238 176.242 176.300 -0.493 0.000 0.987 288 D CA 1.200 54.915 54.000 -0.474 0.000 0.829 288 D CB -0.083 40.283 40.800 -0.723 0.000 0.961 288 D HN 0.424 nan 8.370 nan 0.000 0.460 289 Y N -0.023 120.124 120.300 -0.255 0.000 2.801 289 Y HA 0.281 4.833 4.550 0.004 0.000 0.340 289 Y C 0.284 175.759 175.900 -0.709 0.000 1.088 289 Y CA -0.719 57.138 58.100 -0.405 0.000 1.444 289 Y CB 0.171 38.616 38.460 -0.025 0.000 1.251 289 Y HN -0.247 nan 8.280 nan 0.000 0.522 290 K N 1.072 121.125 120.400 -0.578 0.000 2.358 290 K HA 0.389 4.710 4.320 0.002 0.000 0.260 290 K C -1.794 174.617 176.600 -0.316 0.000 0.956 290 K CA -0.514 55.557 56.287 -0.359 0.000 0.834 290 K CB 0.817 33.223 32.500 -0.156 0.000 1.102 290 K HN 0.102 nan 8.250 nan 0.000 0.431 291 Y N 2.873 123.334 120.300 0.269 0.000 2.341 291 Y HA 0.269 4.820 4.550 0.002 0.000 0.338 291 Y C 0.015 176.146 175.900 0.386 0.000 0.965 291 Y CA -0.954 57.333 58.100 0.311 0.000 1.108 291 Y CB 1.376 40.037 38.460 0.335 0.000 1.180 291 Y HN 0.691 nan 8.280 nan 0.000 0.458 292 D N -0.210 120.445 120.400 0.424 0.000 2.553 292 D HA 0.226 4.867 4.640 0.002 0.000 0.249 292 D C 0.634 177.140 176.300 0.343 0.000 1.062 292 D CA -0.868 53.339 54.000 0.345 0.000 1.085 292 D CB 0.865 41.772 40.800 0.179 0.000 1.350 292 D HN 0.256 nan 8.370 nan 0.000 0.575 293 V N -0.293 119.790 119.914 0.281 0.000 2.370 293 V HA -0.276 3.845 4.120 0.002 0.000 0.252 293 V C 2.427 178.643 176.094 0.204 0.000 1.068 293 V CA 2.786 65.237 62.300 0.253 0.000 1.061 293 V CB -0.881 31.052 31.823 0.184 0.000 0.656 293 V HN 0.885 nan 8.190 nan 0.000 0.455 294 T N -1.408 113.248 114.554 0.168 0.000 2.942 294 T HA -0.145 4.207 4.350 0.002 0.000 0.265 294 T C 1.595 176.384 174.700 0.148 0.000 1.062 294 T CA 1.344 63.525 62.100 0.135 0.000 1.139 294 T CB -0.322 68.608 68.868 0.102 0.000 0.883 294 T HN 0.537 nan 8.240 nan 0.000 0.468 295 D N 0.912 121.424 120.400 0.186 0.000 2.123 295 D HA -0.071 4.570 4.640 0.002 0.000 0.196 295 D C 2.196 178.612 176.300 0.193 0.000 0.992 295 D CA 0.984 55.109 54.000 0.208 0.000 0.833 295 D CB -0.415 40.568 40.800 0.304 0.000 0.954 295 D HN 0.335 nan 8.370 nan 0.000 0.455 296 V N 0.748 120.790 119.914 0.213 0.000 2.427 296 V HA -0.176 3.946 4.120 0.002 0.000 0.248 296 V C 2.548 178.751 176.094 0.183 0.000 1.051 296 V CA 1.379 63.795 62.300 0.195 0.000 1.048 296 V CB -0.447 31.510 31.823 0.224 0.000 0.666 296 V HN 0.118 nan 8.190 nan 0.000 0.456 297 S N -0.452 115.346 115.700 0.162 0.000 2.368 297 S HA -0.168 4.303 4.470 0.002 0.000 0.225 297 S C 1.766 176.420 174.600 0.090 0.000 1.030 297 S CA 1.282 59.557 58.200 0.125 0.000 0.999 297 S CB -0.241 63.025 63.200 0.108 0.000 0.844 297 S HN 0.573 nan 8.310 nan 0.000 0.459 298 K N 0.797 121.253 120.400 0.094 0.000 2.569 298 K HA 0.215 4.536 4.320 0.002 0.000 0.193 298 K C 1.069 177.708 176.600 0.065 0.000 1.026 298 K CA 0.320 56.651 56.287 0.073 0.000 1.093 298 K CB 0.093 32.642 32.500 0.082 0.000 0.849 298 K HN 0.287 nan 8.250 nan 0.000 0.509 299 A N -0.229 122.629 122.820 0.064 0.000 2.419 299 A HA 0.340 4.662 4.320 0.002 0.000 0.233 299 A C 1.107 178.661 177.584 -0.050 0.000 1.217 299 A CA 0.425 52.482 52.037 0.034 0.000 0.944 299 A CB 0.509 19.549 19.000 0.068 0.000 1.025 299 A HN 0.287 nan 8.150 nan 0.000 0.524 300 G N -0.774 107.993 108.800 -0.055 0.000 2.148 300 G HA2 -0.101 3.860 3.960 0.002 0.000 0.157 300 G HA3 -0.101 3.860 3.960 0.002 0.000 0.157 300 G C -0.238 174.527 174.900 -0.226 0.000 1.012 300 G CA -0.092 44.924 45.100 -0.140 0.000 0.677 300 G HN 0.538 nan 8.290 nan 0.000 0.506 301 H N 0.567 119.658 119.070 0.035 0.000 2.616 301 H HA 0.729 5.286 4.556 0.002 0.000 0.353 301 H C 0.700 176.052 175.328 0.040 0.000 1.170 301 H CA 0.621 56.688 56.048 0.033 0.000 1.212 301 H CB 1.824 31.614 29.762 0.046 0.000 1.653 301 H HN 0.416 nan 8.280 nan 0.000 0.537 302 T N -1.235 113.432 114.554 0.188 0.000 2.936 302 T HA 0.186 4.537 4.350 0.002 0.000 0.282 302 T C 1.258 176.019 174.700 0.103 0.000 1.003 302 T CA -0.826 61.341 62.100 0.112 0.000 1.005 302 T CB 1.117 70.030 68.868 0.075 0.000 1.097 302 T HN 0.230 nan 8.240 nan 0.000 0.532 303 L N 0.545 121.816 121.223 0.080 0.000 2.265 303 L HA 0.100 4.441 4.340 0.002 0.000 0.215 303 L C 2.647 179.551 176.870 0.056 0.000 1.117 303 L CA 1.572 56.455 54.840 0.073 0.000 0.782 303 L CB -1.117 40.980 42.059 0.063 0.000 0.914 303 L HN 0.973 nan 8.230 nan 0.000 0.441 304 E N -1.039 119.190 120.200 0.048 0.000 2.233 304 E HA -0.274 4.077 4.350 0.002 0.000 0.199 304 E C 1.904 178.518 176.600 0.024 0.000 1.004 304 E CA 1.608 58.028 56.400 0.033 0.000 0.819 304 E CB -0.044 29.674 29.700 0.029 0.000 0.738 304 E HN 0.391 nan 8.360 nan 0.000 0.478 305 L N -0.800 120.438 121.223 0.024 0.000 2.445 305 L HA 0.267 4.608 4.340 0.002 0.000 0.207 305 L C 1.800 178.677 176.870 0.012 0.000 1.053 305 L CA 0.706 55.538 54.840 -0.015 0.000 0.841 305 L CB -0.127 41.874 42.059 -0.095 0.000 1.074 305 L HN 0.155 nan 8.230 nan 0.000 0.479 306 I N -0.131 120.471 120.570 0.053 0.000 2.286 306 I HA -0.228 3.944 4.170 0.002 0.000 0.248 306 I C 2.446 178.635 176.117 0.119 0.000 1.115 306 I CA 1.431 62.798 61.300 0.111 0.000 1.392 306 I CB -0.342 37.746 38.000 0.147 0.000 1.065 306 I HN 0.429 nan 8.210 nan 0.000 0.418 307 E N 1.723 121.976 120.200 0.088 0.000 2.028 307 E HA -0.184 4.167 4.350 0.002 0.000 0.191 307 E C -0.556 176.087 176.600 0.072 0.000 0.988 307 E CA 1.464 57.911 56.400 0.079 0.000 0.799 307 E CB -0.823 28.913 29.700 0.060 0.000 0.755 307 E HN 0.291 nan 8.360 nan 0.000 0.447 308 P HA -0.127 nan 4.420 nan 0.000 0.221 308 P C 1.795 179.145 177.300 0.083 0.000 1.150 308 P CA 0.724 63.858 63.100 0.056 0.000 0.800 308 P CB -0.128 31.590 31.700 0.030 0.000 0.787 309 L N -0.177 121.096 121.223 0.083 0.000 2.046 309 L HA -0.085 4.256 4.340 0.002 0.000 0.208 309 L C 2.403 179.366 176.870 0.155 0.000 1.077 309 L CA 1.713 56.629 54.840 0.127 0.000 0.747 309 L CB -1.242 40.904 42.059 0.146 0.000 0.896 309 L HN -0.187 nan 8.230 nan 0.000 0.432 310 I N -0.759 119.882 120.570 0.119 0.000 2.315 310 I HA -0.255 3.917 4.170 0.002 0.000 0.248 310 I C 2.395 178.493 176.117 -0.032 0.000 1.117 310 I CA 0.953 62.263 61.300 0.016 0.000 1.404 310 I CB -0.382 37.682 38.000 0.107 0.000 1.071 310 I HN 0.258 nan 8.210 nan 0.000 0.419 311 K N 1.126 121.548 120.400 0.037 0.000 2.063 311 K HA -0.219 4.102 4.320 0.002 0.000 0.208 311 K C 1.954 178.559 176.600 0.008 0.000 1.048 311 K CA 1.555 57.856 56.287 0.025 0.000 0.928 311 K CB -0.626 31.903 32.500 0.048 0.000 0.713 311 K HN 0.163 nan 8.250 nan 0.000 0.442 312 F N 1.428 121.325 119.950 -0.089 0.000 2.069 312 F HA -0.282 4.246 4.527 0.002 0.000 0.298 312 F C 2.018 177.719 175.800 -0.166 0.000 1.113 312 F CA 1.699 59.640 58.000 -0.099 0.000 1.214 312 F CB -0.284 38.672 39.000 -0.074 0.000 0.978 312 F HN 0.079 nan 8.300 nan 0.000 0.474 313 Q N 0.328 119.967 119.800 -0.268 0.000 2.061 313 Q HA -0.164 4.177 4.340 0.002 0.000 0.204 313 Q C 2.585 178.270 176.000 -0.525 0.000 0.984 313 Q CA 1.850 57.269 55.803 -0.640 0.000 0.846 313 Q CB -1.233 26.615 28.738 -1.484 0.000 0.902 313 Q HN 0.424 nan 8.270 nan 0.000 0.421 314 V N 0.633 120.345 119.914 -0.336 0.000 2.287 314 V HA -0.234 3.887 4.120 0.002 0.000 0.248 314 V C 2.328 178.344 176.094 -0.131 0.000 1.053 314 V CA 2.146 64.384 62.300 -0.103 0.000 1.027 314 V CB -1.204 30.607 31.823 -0.020 0.000 0.646 314 V HN 0.497 nan 8.190 nan 0.000 0.447 315 G N -0.767 107.922 108.800 -0.184 0.000 2.422 315 G HA2 -0.200 3.761 3.960 0.002 0.000 0.218 315 G HA3 -0.200 3.761 3.960 0.002 0.000 0.218 315 G C 1.546 176.298 174.900 -0.246 0.000 1.140 315 G CA 0.907 45.900 45.100 -0.179 0.000 0.775 315 G HN 0.436 nan 8.290 nan 0.000 0.545 316 L N 0.450 121.425 121.223 -0.415 0.000 2.093 316 L HA 0.194 4.535 4.340 0.002 0.000 0.208 316 L C 2.560 179.307 176.870 -0.205 0.000 1.085 316 L CA 1.969 56.567 54.840 -0.402 0.000 0.755 316 L CB -0.416 41.248 42.059 -0.659 0.000 0.904 316 L HN 0.122 nan 8.230 nan 0.000 0.435 317 K N 0.199 120.499 120.400 -0.166 0.000 2.025 317 K HA -0.147 4.174 4.320 0.002 0.000 0.207 317 K C 2.039 178.619 176.600 -0.034 0.000 1.049 317 K CA 1.623 57.876 56.287 -0.056 0.000 0.933 317 K CB -0.177 32.337 32.500 0.023 0.000 0.714 317 K HN 0.269 nan 8.250 nan 0.000 0.438 318 K N 0.227 120.599 120.400 -0.046 0.000 2.211 318 K HA -0.106 4.215 4.320 0.002 0.000 0.204 318 K C 1.845 178.432 176.600 -0.022 0.000 1.047 318 K CA 1.179 57.451 56.287 -0.025 0.000 0.935 318 K CB -0.172 32.310 32.500 -0.031 0.000 0.728 318 K HN 0.181 nan 8.250 nan 0.000 0.452 319 L N 0.412 121.607 121.223 -0.047 0.000 2.275 319 L HA -0.095 4.246 4.340 0.002 0.000 0.215 319 L C -0.140 176.735 176.870 0.008 0.000 1.119 319 L CA 0.468 55.283 54.840 -0.041 0.000 0.790 319 L CB -0.704 41.308 42.059 -0.079 0.000 0.919 319 L HN 0.336 nan 8.230 nan 0.000 0.443 320 N N 0.319 119.033 118.700 0.023 0.000 2.705 320 N HA -0.183 4.558 4.740 0.002 0.000 0.255 320 N C -0.446 175.142 175.510 0.130 0.000 1.008 320 N CA 0.014 53.106 53.050 0.071 0.000 0.742 320 N CB -1.241 37.303 38.487 0.095 0.000 0.906 320 N HN 0.227 nan 8.380 nan 0.000 0.541 321 L N 0.669 121.946 121.223 0.089 0.000 2.506 321 L HA 0.028 4.369 4.340 0.002 0.000 0.281 321 L C 1.345 178.363 176.870 0.247 0.000 1.228 321 L CA 0.161 55.080 54.840 0.133 0.000 0.850 321 L CB 0.207 42.320 42.059 0.090 0.000 1.110 321 L HN 0.365 nan 8.230 nan 0.000 0.496 322 H N 1.379 120.588 119.070 0.233 0.000 2.852 322 H HA -0.075 4.482 4.556 0.002 0.000 0.362 322 H C 0.723 176.104 175.328 0.089 0.000 1.122 322 H CA -0.250 55.898 56.048 0.167 0.000 1.419 322 H CB 1.052 30.983 29.762 0.282 0.000 1.401 322 H HN 0.652 nan 8.280 nan 0.000 0.609 323 E N 1.921 122.227 120.200 0.177 0.000 2.209 323 E HA -0.220 4.131 4.350 0.002 0.000 0.196 323 E C 1.122 177.762 176.600 0.066 0.000 0.993 323 E CA 1.088 57.557 56.400 0.114 0.000 0.819 323 E CB 0.221 29.995 29.700 0.125 0.000 0.745 323 E HN 0.595 nan 8.360 nan 0.000 0.477 324 E N 0.659 120.855 120.200 -0.007 0.000 2.077 324 E HA -0.194 4.157 4.350 0.002 0.000 0.193 324 E C 1.777 178.233 176.600 -0.240 0.000 0.989 324 E CA 1.539 57.796 56.400 -0.238 0.000 0.800 324 E CB -0.002 29.286 29.700 -0.687 0.000 0.746 324 E HN 0.349 nan 8.360 nan 0.000 0.452 325 E N -1.009 119.120 120.200 -0.118 0.000 2.158 325 E HA -0.151 4.200 4.350 0.002 0.000 0.191 325 E C 1.818 178.421 176.600 0.005 0.000 0.982 325 E CA 0.807 57.184 56.400 -0.040 0.000 0.823 325 E CB -0.070 29.666 29.700 0.061 0.000 0.766 325 E HN 0.326 nan 8.360 nan 0.000 0.468 326 H N 0.609 119.633 119.070 -0.077 0.000 2.321 326 H HA -0.110 4.447 4.556 0.002 0.000 0.300 326 H C 2.026 177.247 175.328 -0.177 0.000 1.087 326 H CA 2.045 58.019 56.048 -0.122 0.000 1.319 326 H CB -0.096 29.579 29.762 -0.145 0.000 1.379 326 H HN 0.102 nan 8.280 nan 0.000 0.501 327 V N -1.201 118.591 119.914 -0.203 0.000 2.667 327 V HA -0.085 4.036 4.120 0.002 0.000 0.252 327 V C 2.428 178.503 176.094 -0.031 0.000 1.065 327 V CA 1.511 63.685 62.300 -0.210 0.000 1.083 327 V CB -0.858 30.938 31.823 -0.045 0.000 0.692 327 V HN 0.346 nan 8.190 nan 0.000 0.468 328 L N -0.676 120.516 121.223 -0.052 0.000 2.093 328 L HA -0.044 4.298 4.340 0.002 0.000 0.208 328 L C 2.507 179.372 176.870 -0.007 0.000 1.085 328 L CA 1.496 56.327 54.840 -0.016 0.000 0.755 328 L CB -0.419 41.621 42.059 -0.032 0.000 0.904 328 L HN 0.375 nan 8.230 nan 0.000 0.435 329 L N -0.709 120.483 121.223 -0.051 0.000 2.109 329 L HA -0.163 4.178 4.340 0.002 0.000 0.207 329 L C 2.398 179.229 176.870 -0.066 0.000 1.086 329 L CA 1.631 56.443 54.840 -0.047 0.000 0.760 329 L CB -0.282 41.741 42.059 -0.059 0.000 0.910 329 L HN 0.164 nan 8.230 nan 0.000 0.437 330 M N -1.136 118.374 119.600 -0.150 0.000 2.086 330 M HA -0.195 4.287 4.480 0.002 0.000 0.261 330 M C 2.290 178.636 176.300 0.077 0.000 1.067 330 M CA 1.835 57.057 55.300 -0.130 0.000 1.116 330 M CB -0.581 31.774 32.600 -0.409 0.000 1.348 330 M HN 0.433 nan 8.290 nan 0.000 0.407 331 A N 0.585 123.513 122.820 0.179 0.000 1.902 331 A HA -0.130 4.192 4.320 0.002 0.000 0.217 331 A C 2.031 179.649 177.584 0.058 0.000 1.181 331 A CA 1.399 53.518 52.037 0.137 0.000 0.623 331 A CB -0.889 18.142 19.000 0.052 0.000 0.818 331 A HN 0.460 nan 8.150 nan 0.000 0.443 332 I N -0.735 119.862 120.570 0.046 0.000 2.286 332 I HA -0.302 3.869 4.170 0.002 0.000 0.248 332 I C 2.700 178.837 176.117 0.035 0.000 1.115 332 I CA 1.246 62.572 61.300 0.043 0.000 1.392 332 I CB -0.460 37.569 38.000 0.049 0.000 1.065 332 I HN 0.583 nan 8.210 nan 0.000 0.418 333 C N 1.281 120.594 119.300 0.021 0.000 2.425 333 C HA -0.148 4.313 4.460 0.002 0.000 0.277 333 C C 2.709 177.713 174.990 0.023 0.000 1.280 333 C CA 0.806 59.829 59.018 0.009 0.000 1.744 333 C CB -0.859 26.874 27.740 -0.013 0.000 1.989 333 C HN 0.404 nan 8.230 nan 0.000 0.491 334 I N 0.768 121.361 120.570 0.038 0.000 2.233 334 I HA -0.068 4.103 4.170 0.002 0.000 0.243 334 I C 1.065 177.243 176.117 0.101 0.000 1.093 334 I CA 1.166 62.498 61.300 0.053 0.000 1.380 334 I CB -0.270 37.736 38.000 0.009 0.000 1.067 334 I HN 0.065 nan 8.210 nan 0.000 0.413 335 V N 2.057 122.034 119.914 0.104 0.000 2.096 335 V HA 0.124 4.245 4.120 0.002 0.000 0.259 335 V C -0.038 176.101 176.094 0.075 0.000 1.420 335 V CA 0.024 62.399 62.300 0.126 0.000 1.336 335 V CB -0.647 31.259 31.823 0.139 0.000 1.394 335 V HN 0.157 nan 8.190 nan 0.000 0.494 336 S N 4.939 120.675 115.700 0.061 0.000 2.433 336 S HA 0.376 4.847 4.470 0.002 0.000 0.310 336 S C -1.562 173.058 174.600 0.032 0.000 1.097 336 S CA -0.945 57.278 58.200 0.039 0.000 1.103 336 S CB 1.909 65.124 63.200 0.025 0.000 0.992 336 S HN 0.365 nan 8.310 nan 0.000 0.469 337 P HA -0.128 nan 4.420 nan 0.000 0.218 337 P C 0.825 178.132 177.300 0.012 0.000 1.148 337 P CA 0.988 64.098 63.100 0.017 0.000 0.822 337 P CB 0.029 31.739 31.700 0.016 0.000 0.784 338 D N -1.972 118.435 120.400 0.011 0.000 2.328 338 D HA -0.031 4.610 4.640 0.002 0.000 0.226 338 D C 0.404 176.707 176.300 0.005 0.000 1.066 338 D CA 0.095 54.099 54.000 0.006 0.000 0.861 338 D CB -0.345 40.457 40.800 0.003 0.000 0.912 338 D HN -0.007 nan 8.370 nan 0.000 0.521 339 R N 2.220 122.725 120.500 0.009 0.000 2.570 339 R HA 0.174 4.516 4.340 0.002 0.000 0.277 339 R C -2.112 174.193 176.300 0.008 0.000 1.039 339 R CA -1.417 54.688 56.100 0.010 0.000 1.065 339 R CB -0.476 29.836 30.300 0.019 0.000 0.964 339 R HN 0.192 nan 8.270 nan 0.000 0.428 340 P HA 0.022 nan 4.420 nan 0.000 0.267 340 P C 0.546 177.852 177.300 0.009 0.000 1.205 340 P CA 0.438 63.542 63.100 0.007 0.000 0.765 340 P CB 0.642 32.346 31.700 0.007 0.000 0.828 341 G N 1.632 110.436 108.800 0.006 0.000 2.195 341 G HA2 -0.199 3.763 3.960 0.002 0.000 0.224 341 G HA3 -0.199 3.763 3.960 0.002 0.000 0.224 341 G C -0.023 174.878 174.900 0.001 0.000 0.990 341 G CA -0.206 44.897 45.100 0.005 0.000 0.639 341 G HN 0.529 nan 8.290 nan 0.000 0.514 342 V N 1.648 121.563 119.914 0.001 0.000 2.585 342 V HA 0.190 4.311 4.120 0.002 0.000 0.296 342 V C 1.522 177.612 176.094 -0.008 0.000 1.035 342 V CA 1.277 63.574 62.300 -0.003 0.000 1.084 342 V CB 1.350 33.173 31.823 0.000 0.000 0.953 342 V HN 0.553 nan 8.190 nan 0.000 0.483 343 Q N 2.335 122.126 119.800 -0.015 0.000 2.019 343 Q HA 0.013 4.354 4.340 0.002 0.000 0.195 343 Q C 0.810 176.800 176.000 -0.017 0.000 0.981 343 Q CA 0.628 56.422 55.803 -0.016 0.000 0.832 343 Q CB 0.076 28.801 28.738 -0.021 0.000 0.902 343 Q HN 0.744 nan 8.270 nan 0.000 0.461 344 D N 0.301 120.687 120.400 -0.023 0.000 2.688 344 D HA 0.185 4.826 4.640 0.002 0.000 0.228 344 D C 0.412 176.702 176.300 -0.017 0.000 1.116 344 D CA -0.042 53.945 54.000 -0.022 0.000 1.023 344 D CB 0.443 41.224 40.800 -0.031 0.000 1.100 344 D HN 0.298 nan 8.370 nan 0.000 0.487 345 A N 3.114 125.928 122.820 -0.010 0.000 1.948 345 A HA -0.220 4.101 4.320 0.002 0.000 0.220 345 A C 2.166 179.750 177.584 -0.001 0.000 1.177 345 A CA 1.132 53.167 52.037 -0.003 0.000 0.636 345 A CB -0.124 18.876 19.000 -0.000 0.000 0.815 345 A HN 0.304 nan 8.150 nan 0.000 0.449 346 K N -0.367 120.031 120.400 -0.003 0.000 2.057 346 K HA -0.064 4.257 4.320 0.002 0.000 0.207 346 K C 1.992 178.591 176.600 -0.002 0.000 1.049 346 K CA 1.111 57.397 56.287 -0.001 0.000 0.931 346 K CB -0.766 31.733 32.500 -0.003 0.000 0.714 346 K HN 0.572 nan 8.250 nan 0.000 0.440 347 L N 1.183 122.401 121.223 -0.008 0.000 2.056 347 L HA -0.154 4.188 4.340 0.002 0.000 0.207 347 L C 2.251 179.117 176.870 -0.005 0.000 1.078 347 L CA 0.994 55.828 54.840 -0.011 0.000 0.749 347 L CB -0.174 41.871 42.059 -0.024 0.000 0.901 347 L HN -0.111 nan 8.230 nan 0.000 0.433 348 V N -0.033 119.878 119.914 -0.005 0.000 2.343 348 V HA -0.314 3.808 4.120 0.002 0.000 0.247 348 V C 2.444 178.551 176.094 0.021 0.000 1.051 348 V CA 2.128 64.434 62.300 0.009 0.000 1.036 348 V CB -0.580 31.249 31.823 0.010 0.000 0.654 348 V HN 0.528 nan 8.190 nan 0.000 0.451 349 E N 0.047 120.257 120.200 0.016 0.000 2.106 349 E HA -0.186 4.165 4.350 0.002 0.000 0.192 349 E C 2.250 178.863 176.600 0.022 0.000 0.984 349 E CA 1.179 57.592 56.400 0.021 0.000 0.806 349 E CB -0.134 29.576 29.700 0.016 0.000 0.750 349 E HN 0.580 nan 8.360 nan 0.000 0.458 350 A N 0.887 123.717 122.820 0.016 0.000 1.930 350 A HA -0.116 4.205 4.320 0.002 0.000 0.217 350 A C 2.080 179.676 177.584 0.020 0.000 1.175 350 A CA 0.874 52.920 52.037 0.015 0.000 0.627 350 A CB -0.419 18.587 19.000 0.009 0.000 0.815 350 A HN 0.264 nan 8.150 nan 0.000 0.443 351 I N -0.910 119.674 120.570 0.024 0.000 2.202 351 I HA -0.266 3.906 4.170 0.002 0.000 0.242 351 I C 2.793 178.933 176.117 0.039 0.000 1.091 351 I CA 1.635 62.954 61.300 0.033 0.000 1.368 351 I CB -0.349 37.678 38.000 0.044 0.000 1.058 351 I HN 0.484 nan 8.210 nan 0.000 0.410 352 Q N 0.826 120.652 119.800 0.043 0.000 2.084 352 Q HA -0.242 4.099 4.340 0.002 0.000 0.202 352 Q C 1.738 177.766 176.000 0.047 0.000 0.978 352 Q CA 1.702 57.534 55.803 0.048 0.000 0.844 352 Q CB 0.061 28.830 28.738 0.050 0.000 0.898 352 Q HN 0.445 nan 8.270 nan 0.000 0.426 353 D N 0.059 120.483 120.400 0.039 0.000 2.123 353 D HA -0.197 4.444 4.640 0.002 0.000 0.196 353 D C 1.894 178.209 176.300 0.026 0.000 0.992 353 D CA 1.124 55.144 54.000 0.034 0.000 0.833 353 D CB -0.178 40.638 40.800 0.025 0.000 0.954 353 D HN 0.218 nan 8.370 nan 0.000 0.455 354 R N 0.262 120.777 120.500 0.024 0.000 2.105 354 R HA -0.077 4.265 4.340 0.002 0.000 0.239 354 R C 2.476 178.789 176.300 0.022 0.000 1.135 354 R CA 0.766 56.878 56.100 0.021 0.000 0.967 354 R CB -0.171 30.142 30.300 0.022 0.000 0.861 354 R HN 0.166 nan 8.270 nan 0.000 0.442 355 L N -0.552 120.688 121.223 0.028 0.000 2.072 355 L HA -0.103 4.239 4.340 0.002 0.000 0.205 355 L C 2.426 179.323 176.870 0.045 0.000 1.079 355 L CA 1.154 56.012 54.840 0.031 0.000 0.752 355 L CB -0.351 41.728 42.059 0.033 0.000 0.906 355 L HN 0.162 nan 8.230 nan 0.000 0.436 356 S N 0.209 115.944 115.700 0.060 0.000 2.351 356 S HA -0.170 4.301 4.470 0.002 0.000 0.220 356 S C 1.770 176.352 174.600 -0.029 0.000 1.035 356 S CA 1.514 59.764 58.200 0.083 0.000 1.031 356 S CB -0.434 62.836 63.200 0.117 0.000 0.928 356 S HN 0.433 nan 8.310 nan 0.000 0.433 357 N N 1.163 119.842 118.700 -0.036 0.000 2.137 357 N HA -0.091 4.651 4.740 0.002 0.000 0.190 357 N C 1.779 177.269 175.510 -0.034 0.000 1.017 357 N CA 1.573 54.586 53.050 -0.062 0.000 0.859 357 N CB -0.983 37.487 38.487 -0.029 0.000 1.002 357 N HN 0.388 nan 8.380 nan 0.000 0.428 358 T N 1.726 116.282 114.554 0.005 0.000 2.746 358 T HA -0.101 4.250 4.350 0.002 0.000 0.267 358 T C 1.969 176.707 174.700 0.064 0.000 1.039 358 T CA 0.603 62.725 62.100 0.037 0.000 1.142 358 T CB -0.312 68.578 68.868 0.036 0.000 0.866 358 T HN 0.096 nan 8.240 nan 0.000 0.444 359 L N 1.245 122.495 121.223 0.044 0.000 2.027 359 L HA -0.058 4.283 4.340 0.002 0.000 0.206 359 L C 2.428 179.328 176.870 0.050 0.000 1.074 359 L CA 1.750 56.641 54.840 0.084 0.000 0.745 359 L CB -0.875 41.262 42.059 0.130 0.000 0.898 359 L HN 0.239 nan 8.230 nan 0.000 0.433 360 Q N -1.203 118.507 119.800 -0.150 0.000 2.050 360 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 360 Q C 2.000 177.943 176.000 -0.094 0.000 0.980 360 Q CA 2.274 57.902 55.803 -0.292 0.000 0.840 360 Q CB -0.412 28.012 28.738 -0.525 0.000 0.898 360 Q HN 0.541 nan 8.270 nan 0.000 0.424 361 T N 0.251 114.781 114.554 -0.040 0.000 2.746 361 T HA -0.196 4.155 4.350 0.002 0.000 0.267 361 T C 1.467 176.202 174.700 0.058 0.000 1.039 361 T CA 1.287 63.390 62.100 0.005 0.000 1.142 361 T CB -0.464 68.415 68.868 0.017 0.000 0.866 361 T HN 0.364 nan 8.240 nan 0.000 0.444 362 Y N 1.645 121.950 120.300 0.010 0.000 2.128 362 Y HA -0.154 4.398 4.550 0.003 0.000 0.284 362 Y C 2.029 177.974 175.900 0.075 0.000 1.154 362 Y CA 1.121 59.253 58.100 0.053 0.000 1.149 362 Y CB -0.454 38.049 38.460 0.072 0.000 0.976 362 Y HN 0.169 nan 8.280 nan 0.000 0.505 363 I N -0.076 120.596 120.570 0.169 0.000 2.163 363 I HA -0.348 3.824 4.170 0.002 0.000 0.243 363 I C 2.370 178.490 176.117 0.005 0.000 1.085 363 I CA 1.262 62.617 61.300 0.092 0.000 1.347 363 I CB -0.405 37.640 38.000 0.074 0.000 1.044 363 I HN 0.201 nan 8.210 nan 0.000 0.408 364 R N 0.196 120.689 120.500 -0.013 0.000 2.096 364 R HA -0.100 4.241 4.340 0.002 0.000 0.235 364 R C 2.174 178.451 176.300 -0.039 0.000 1.127 364 R CA 1.400 57.489 56.100 -0.019 0.000 0.968 364 R CB -1.031 29.256 30.300 -0.023 0.000 0.861 364 R HN 0.429 nan 8.270 nan 0.000 0.440 365 C N -0.413 118.838 119.300 -0.081 0.000 2.590 365 C HA 0.248 4.709 4.460 0.002 0.000 0.272 365 C C 2.132 177.031 174.990 -0.152 0.000 1.338 365 C CA -0.157 58.805 59.018 -0.094 0.000 1.746 365 C CB -0.063 27.630 27.740 -0.079 0.000 2.020 365 C HN 0.353 nan 8.230 nan 0.000 0.531 366 R N -0.843 119.490 120.500 -0.280 0.000 2.435 366 R HA 0.169 4.510 4.340 0.002 0.000 0.221 366 R C -0.084 176.125 176.300 -0.152 0.000 0.885 366 R CA 0.123 56.000 56.100 -0.371 0.000 1.018 366 R CB -0.283 29.402 30.300 -1.025 0.000 1.259 366 R HN 0.541 nan 8.270 nan 0.000 0.597 367 H N 3.321 122.294 119.070 -0.162 0.000 2.597 367 H HA 0.262 4.819 4.556 0.002 0.000 0.303 367 H C -2.160 173.157 175.328 -0.019 0.000 1.057 367 H CA -1.714 54.299 56.048 -0.059 0.000 1.261 367 H CB 1.364 31.032 29.762 -0.157 0.000 1.397 367 H HN -0.097 nan 8.280 nan 0.000 0.461 368 P HA 0.161 nan 4.420 nan 0.000 0.277 368 P C -2.822 174.552 177.300 0.122 0.000 1.240 368 P CA -1.755 61.380 63.100 0.058 0.000 0.798 368 P CB 1.114 32.822 31.700 0.013 0.000 0.979 369 P HA 0.212 nan 4.420 nan 0.000 0.276 369 P C -1.550 175.793 177.300 0.071 0.000 1.252 369 P CA -1.354 61.802 63.100 0.093 0.000 0.802 369 P CB -0.440 31.297 31.700 0.061 0.000 1.035 370 P HA -0.001 nan 4.420 nan 0.000 0.233 370 P C 1.597 178.973 177.300 0.126 0.000 1.167 370 P CA 0.730 63.874 63.100 0.074 0.000 0.770 370 P CB -0.490 31.231 31.700 0.036 0.000 0.837 371 G N 1.543 110.439 108.800 0.161 0.000 2.462 371 G HA2 -0.250 3.711 3.960 0.002 0.000 0.220 371 G HA3 -0.250 3.711 3.960 0.002 0.000 0.220 371 G C 1.653 176.603 174.900 0.083 0.000 1.121 371 G CA 1.138 46.360 45.100 0.203 0.000 0.758 371 G HN 0.494 nan 8.290 nan 0.000 0.559 372 S N -0.398 115.394 115.700 0.152 0.000 2.522 372 S HA 0.012 4.483 4.470 0.002 0.000 0.227 372 S C 1.033 175.634 174.600 0.002 0.000 0.986 372 S CA -0.032 58.159 58.200 -0.015 0.000 0.929 372 S CB -0.276 62.984 63.200 0.099 0.000 0.769 372 S HN 0.508 nan 8.310 nan 0.000 0.529 373 H N 3.058 122.117 119.070 -0.019 0.000 3.091 373 H HA 0.185 4.743 4.556 0.002 0.000 0.289 373 H C 0.674 175.988 175.328 -0.022 0.000 0.995 373 H CA 0.865 56.906 56.048 -0.011 0.000 1.461 373 H CB -0.120 29.642 29.762 -0.000 0.000 1.510 373 H HN 0.165 nan 8.280 nan 0.000 0.546 374 Q N 2.632 122.158 119.800 -0.456 0.000 2.416 374 Q HA -0.248 4.093 4.340 0.002 0.000 0.235 374 Q C 1.298 177.185 176.000 -0.187 0.000 0.773 374 Q CA 0.988 56.564 55.803 -0.378 0.000 1.286 374 Q CB -1.787 26.619 28.738 -0.553 0.000 1.556 374 Q HN 0.687 nan 8.270 nan 0.000 0.650 375 L N -0.363 120.777 121.223 -0.139 0.000 2.046 375 L HA -0.140 4.201 4.340 0.002 0.000 0.208 375 L C 2.116 178.951 176.870 -0.059 0.000 1.077 375 L CA 2.470 57.230 54.840 -0.134 0.000 0.747 375 L CB -0.614 41.308 42.059 -0.229 0.000 0.896 375 L HN 0.379 nan 8.230 nan 0.000 0.432 376 Y N 0.242 120.474 120.300 -0.113 0.000 2.145 376 Y HA -0.213 4.338 4.550 0.002 0.000 0.286 376 Y C 2.378 178.238 175.900 -0.065 0.000 1.145 376 Y CA 1.791 59.848 58.100 -0.072 0.000 1.148 376 Y CB -0.729 37.702 38.460 -0.047 0.000 0.981 376 Y HN 0.235 nan 8.280 nan 0.000 0.507 377 A N 0.082 122.811 122.820 -0.151 0.000 1.930 377 A HA -0.168 4.153 4.320 0.002 0.000 0.217 377 A C 2.201 179.661 177.584 -0.207 0.000 1.175 377 A CA 1.787 53.691 52.037 -0.222 0.000 0.627 377 A CB -0.543 18.398 19.000 -0.098 0.000 0.815 377 A HN 0.521 nan 8.150 nan 0.000 0.443 378 K N -0.866 119.436 120.400 -0.164 0.000 2.097 378 K HA -0.030 4.292 4.320 0.002 0.000 0.206 378 K C 2.033 178.546 176.600 -0.145 0.000 1.049 378 K CA 1.639 57.843 56.287 -0.137 0.000 0.933 378 K CB -0.251 32.176 32.500 -0.121 0.000 0.717 378 K HN 0.504 nan 8.250 nan 0.000 0.442 379 M N 0.296 119.791 119.600 -0.175 0.000 2.132 379 M HA -0.133 4.348 4.480 0.002 0.000 0.263 379 M C 1.852 178.046 176.300 -0.176 0.000 1.065 379 M CA 1.127 56.335 55.300 -0.153 0.000 1.122 379 M CB -0.133 32.391 32.600 -0.126 0.000 1.365 379 M HN 0.078 nan 8.290 nan 0.000 0.411 380 I N 0.201 120.585 120.570 -0.309 0.000 2.394 380 I HA -0.225 3.946 4.170 0.002 0.000 0.251 380 I C 2.430 178.460 176.117 -0.145 0.000 1.136 380 I CA 1.424 62.557 61.300 -0.279 0.000 1.425 380 I CB -1.281 36.459 38.000 -0.434 0.000 1.079 380 I HN 0.340 nan 8.210 nan 0.000 0.425 381 Q N 1.546 121.270 119.800 -0.128 0.000 2.170 381 Q HA -0.181 4.161 4.340 0.002 0.000 0.203 381 Q C 2.008 178.005 176.000 -0.005 0.000 0.976 381 Q CA 1.597 57.362 55.803 -0.064 0.000 0.858 381 Q CB -0.058 28.643 28.738 -0.063 0.000 0.907 381 Q HN 0.186 nan 8.270 nan 0.000 0.433 382 K N 0.047 120.454 120.400 0.012 0.000 2.147 382 K HA -0.051 4.271 4.320 0.002 0.000 0.205 382 K C 2.048 178.755 176.600 0.178 0.000 1.049 382 K CA 0.835 57.219 56.287 0.161 0.000 0.936 382 K CB -0.416 32.151 32.500 0.111 0.000 0.722 382 K HN 0.330 nan 8.250 nan 0.000 0.446 383 L N 0.373 121.626 121.223 0.049 0.000 2.083 383 L HA -0.158 4.183 4.340 0.002 0.000 0.209 383 L C 2.485 179.344 176.870 -0.018 0.000 1.083 383 L CA 1.190 56.033 54.840 0.005 0.000 0.752 383 L CB -0.582 41.460 42.059 -0.028 0.000 0.899 383 L HN 0.095 nan 8.230 nan 0.000 0.433 384 A N -0.087 122.723 122.820 -0.016 0.000 1.898 384 A HA -0.217 4.104 4.320 0.002 0.000 0.216 384 A C 1.880 179.451 177.584 -0.022 0.000 1.181 384 A CA 1.827 53.851 52.037 -0.022 0.000 0.620 384 A CB -0.490 18.498 19.000 -0.021 0.000 0.819 384 A HN 0.339 nan 8.150 nan 0.000 0.442 385 D N 0.212 120.621 120.400 0.015 0.000 2.133 385 D HA -0.154 4.487 4.640 0.002 0.000 0.195 385 D C 1.865 178.093 176.300 -0.121 0.000 0.997 385 D CA 1.109 55.117 54.000 0.014 0.000 0.840 385 D CB -0.402 40.511 40.800 0.188 0.000 0.947 385 D HN 0.457 nan 8.370 nan 0.000 0.452 386 L N 0.422 121.537 121.223 -0.179 0.000 2.083 386 L HA -0.133 4.209 4.340 0.002 0.000 0.209 386 L C 2.512 179.265 176.870 -0.194 0.000 1.083 386 L CA 0.825 55.481 54.840 -0.306 0.000 0.752 386 L CB -0.153 41.747 42.059 -0.265 0.000 0.899 386 L HN -0.065 nan 8.230 nan 0.000 0.433 387 R N -0.588 119.841 120.500 -0.117 0.000 2.091 387 R HA -0.149 4.192 4.340 0.002 0.000 0.238 387 R C 2.522 178.772 176.300 -0.082 0.000 1.136 387 R CA 1.653 57.701 56.100 -0.086 0.000 0.959 387 R CB -1.188 29.079 30.300 -0.055 0.000 0.856 387 R HN 0.318 nan 8.270 nan 0.000 0.437 388 S N 0.635 116.288 115.700 -0.079 0.000 2.368 388 S HA -0.020 4.451 4.470 0.002 0.000 0.224 388 S C 2.110 176.661 174.600 -0.080 0.000 1.029 388 S CA 0.646 58.808 58.200 -0.063 0.000 0.988 388 S CB -0.092 63.080 63.200 -0.046 0.000 0.838 388 S HN 0.223 nan 8.310 nan 0.000 0.462 389 L N 1.854 122.999 121.223 -0.130 0.000 2.046 389 L HA -0.106 4.236 4.340 0.002 0.000 0.208 389 L C 2.779 179.574 176.870 -0.126 0.000 1.077 389 L CA 1.423 56.172 54.840 -0.152 0.000 0.747 389 L CB -0.781 41.115 42.059 -0.271 0.000 0.896 389 L HN 0.388 nan 8.230 nan 0.000 0.432 390 N N 0.515 119.128 118.700 -0.146 0.000 2.058 390 N HA -0.265 4.477 4.740 0.002 0.000 0.191 390 N C 1.796 177.281 175.510 -0.041 0.000 1.037 390 N CA 1.858 54.836 53.050 -0.120 0.000 0.848 390 N CB -0.049 38.359 38.487 -0.133 0.000 1.021 390 N HN 0.399 nan 8.380 nan 0.000 0.422 391 E N 0.073 120.247 120.200 -0.043 0.000 2.070 391 E HA -0.263 4.088 4.350 0.002 0.000 0.197 391 E C 1.637 178.229 176.600 -0.013 0.000 1.004 391 E CA 1.585 57.971 56.400 -0.024 0.000 0.805 391 E CB -0.187 29.497 29.700 -0.027 0.000 0.744 391 E HN 0.316 nan 8.360 nan 0.000 0.451 392 E N 0.199 120.389 120.200 -0.017 0.000 2.106 392 E HA -0.225 4.127 4.350 0.002 0.000 0.192 392 E C 1.977 178.574 176.600 -0.004 0.000 0.984 392 E CA 1.564 57.957 56.400 -0.012 0.000 0.806 392 E CB -0.458 29.230 29.700 -0.020 0.000 0.750 392 E HN 0.455 nan 8.360 nan 0.000 0.458 393 H N -0.315 118.693 119.070 -0.104 0.000 2.352 393 H HA -0.048 4.509 4.556 0.002 0.000 0.299 393 H C 1.851 177.160 175.328 -0.031 0.000 1.097 393 H CA 1.834 57.813 56.048 -0.116 0.000 1.311 393 H CB 0.037 29.657 29.762 -0.236 0.000 1.377 393 H HN 0.169 nan 8.280 nan 0.000 0.504 394 S N 0.591 116.270 115.700 -0.035 0.000 2.356 394 S HA -0.122 4.350 4.470 0.002 0.000 0.223 394 S C 2.116 176.711 174.600 -0.009 0.000 1.032 394 S CA 1.420 59.606 58.200 -0.022 0.000 1.005 394 S CB -0.019 63.191 63.200 0.018 0.000 0.867 394 S HN 0.479 nan 8.310 nan 0.000 0.449 395 K N 1.098 121.488 120.400 -0.017 0.000 2.009 395 K HA -0.131 4.190 4.320 0.002 0.000 0.210 395 K C 2.467 179.051 176.600 -0.027 0.000 1.049 395 K CA 1.428 57.704 56.287 -0.018 0.000 0.929 395 K CB -0.235 32.254 32.500 -0.018 0.000 0.714 395 K HN 0.391 nan 8.250 nan 0.000 0.440 396 Q N -0.495 119.295 119.800 -0.016 0.000 2.167 396 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 396 Q C 1.986 177.958 176.000 -0.047 0.000 0.970 396 Q CA 1.378 57.185 55.803 0.008 0.000 0.855 396 Q CB -0.133 28.700 28.738 0.158 0.000 0.911 396 Q HN 0.380 nan 8.270 nan 0.000 0.438 397 Y N 1.349 121.525 120.300 -0.207 0.000 2.242 397 Y HA -0.188 4.364 4.550 0.002 0.000 0.291 397 Y C 2.359 178.205 175.900 -0.089 0.000 1.137 397 Y CA 1.544 59.515 58.100 -0.215 0.000 1.181 397 Y CB -0.040 38.190 38.460 -0.383 0.000 0.989 397 Y HN -0.098 nan 8.280 nan 0.000 0.527 398 R N -0.433 120.013 120.500 -0.090 0.000 2.152 398 R HA -0.126 4.215 4.340 0.002 0.000 0.232 398 R C 1.960 178.197 176.300 -0.105 0.000 1.117 398 R CA 1.724 57.772 56.100 -0.087 0.000 0.981 398 R CB -0.230 30.069 30.300 -0.002 0.000 0.870 398 R HN 0.298 nan 8.270 nan 0.000 0.451 399 S N 0.169 115.798 115.700 -0.117 0.000 2.388 399 S HA 0.006 4.477 4.470 0.002 0.000 0.223 399 S C 1.568 176.119 174.600 -0.082 0.000 1.034 399 S CA 0.384 58.530 58.200 -0.089 0.000 0.963 399 S CB -0.003 63.143 63.200 -0.090 0.000 0.827 399 S HN 0.128 nan 8.310 nan 0.000 0.481 400 L N 2.271 123.386 121.223 -0.179 0.000 2.056 400 L HA -0.030 4.311 4.340 0.002 0.000 0.207 400 L C 2.604 179.340 176.870 -0.224 0.000 1.078 400 L CA 1.716 56.437 54.840 -0.199 0.000 0.749 400 L CB -1.007 40.898 42.059 -0.257 0.000 0.901 400 L HN 0.430 nan 8.230 nan 0.000 0.433 401 S N -1.687 113.773 115.700 -0.401 0.000 2.470 401 S HA -0.152 4.319 4.470 0.002 0.000 0.225 401 S C 2.054 176.560 174.600 -0.157 0.000 1.006 401 S CA 0.224 58.200 58.200 -0.373 0.000 0.934 401 S CB -1.035 61.741 63.200 -0.705 0.000 0.778 401 S HN 0.356 nan 8.310 nan 0.000 0.517 402 F N 2.274 122.100 119.950 -0.207 0.000 2.202 402 F HA 0.024 4.552 4.527 0.002 0.000 0.301 402 F C 1.218 176.962 175.800 -0.093 0.000 1.082 402 F CA 1.069 58.993 58.000 -0.125 0.000 1.313 402 F CB -0.187 38.751 39.000 -0.104 0.000 1.024 402 F HN 0.285 nan 8.300 nan 0.000 0.495 403 Q N 1.243 120.962 119.800 -0.136 0.000 2.314 403 Q HA 0.151 4.493 4.340 0.002 0.000 0.257 403 Q C -1.869 174.021 176.000 -0.183 0.000 0.975 403 Q CA -1.917 53.766 55.803 -0.199 0.000 0.933 403 Q CB 1.498 30.212 28.738 -0.040 0.000 1.195 403 Q HN 0.004 nan 8.270 nan 0.000 0.426 404 P HA -0.267 nan 4.420 nan 0.000 0.217 404 P C 0.306 177.550 177.300 -0.093 0.000 1.148 404 P CA 1.654 64.667 63.100 -0.145 0.000 0.834 404 P CB 0.134 31.748 31.700 -0.143 0.000 0.783 405 E N -1.249 118.902 120.200 -0.081 0.000 2.208 405 E HA -0.163 4.188 4.350 0.002 0.000 0.193 405 E C 1.470 178.042 176.600 -0.046 0.000 0.988 405 E CA 0.869 57.237 56.400 -0.053 0.000 0.828 405 E CB -0.645 29.030 29.700 -0.041 0.000 0.763 405 E HN 0.169 nan 8.360 nan 0.000 0.478 406 N N 1.038 119.703 118.700 -0.058 0.000 2.182 406 N HA -0.109 4.632 4.740 0.002 0.000 0.186 406 N C 1.867 177.346 175.510 -0.052 0.000 1.036 406 N CA 1.515 54.532 53.050 -0.055 0.000 0.850 406 N CB -0.603 37.840 38.487 -0.075 0.000 1.010 406 N HN 0.168 nan 8.380 nan 0.000 0.432 407 S N 0.663 116.320 115.700 -0.071 0.000 2.419 407 S HA -0.089 4.382 4.470 0.002 0.000 0.235 407 S C 1.810 176.391 174.600 -0.031 0.000 1.019 407 S CA 0.818 58.987 58.200 -0.052 0.000 0.982 407 S CB -0.218 62.937 63.200 -0.074 0.000 0.789 407 S HN 0.328 nan 8.310 nan 0.000 0.490 408 M N 0.121 119.698 119.600 -0.038 0.000 2.374 408 M HA 0.010 4.491 4.480 0.002 0.000 0.264 408 M C 1.454 177.743 176.300 -0.018 0.000 1.067 408 M CA 1.354 56.637 55.300 -0.028 0.000 1.103 408 M CB -0.050 32.530 32.600 -0.032 0.000 1.402 408 M HN 0.129 nan 8.290 nan 0.000 0.444 409 K N 0.322 120.713 120.400 -0.016 0.000 2.393 409 K HA 0.224 4.545 4.320 0.002 0.000 0.193 409 K C 0.650 177.245 176.600 -0.008 0.000 1.026 409 K CA 0.072 56.354 56.287 -0.008 0.000 1.064 409 K CB 0.321 32.818 32.500 -0.005 0.000 0.833 409 K HN 0.382 nan 8.250 nan 0.000 0.521 410 L N 0.458 121.679 121.223 -0.003 0.000 2.682 410 L HA 0.157 4.498 4.340 0.002 0.000 0.209 410 L C 1.109 177.963 176.870 -0.027 0.000 1.195 410 L CA -0.484 54.354 54.840 -0.002 0.000 0.869 410 L CB 0.115 42.200 42.059 0.043 0.000 1.599 410 L HN -0.001 nan 8.230 nan 0.000 0.518 411 T N -4.286 110.238 114.554 -0.051 0.000 2.952 411 T HA 0.372 4.723 4.350 0.002 0.000 0.286 411 T C -2.162 172.503 174.700 -0.058 0.000 1.024 411 T CA -1.883 60.178 62.100 -0.066 0.000 1.029 411 T CB 1.783 70.588 68.868 -0.106 0.000 1.094 411 T HN 0.229 nan 8.240 nan 0.000 0.515 412 P HA -0.015 nan 4.420 nan 0.000 0.217 412 P C 1.588 178.849 177.300 -0.065 0.000 1.150 412 P CA 0.292 63.366 63.100 -0.043 0.000 0.832 412 P CB 0.008 31.687 31.700 -0.035 0.000 0.787 413 L N -0.665 120.499 121.223 -0.098 0.000 2.044 413 L HA -0.090 4.251 4.340 0.002 0.000 0.205 413 L C 2.175 178.918 176.870 -0.212 0.000 1.075 413 L CA 1.658 56.417 54.840 -0.135 0.000 0.747 413 L CB -1.156 40.815 42.059 -0.148 0.000 0.903 413 L HN -0.222 nan 8.230 nan 0.000 0.435 414 V N -0.132 119.619 119.914 -0.271 0.000 2.324 414 V HA -0.343 3.778 4.120 0.002 0.000 0.250 414 V C 2.602 178.577 176.094 -0.198 0.000 1.060 414 V CA 2.216 64.261 62.300 -0.425 0.000 1.042 414 V CB -0.648 30.989 31.823 -0.310 0.000 0.650 414 V HN 0.440 nan 8.190 nan 0.000 0.450 415 L N -0.449 120.749 121.223 -0.043 0.000 2.046 415 L HA -0.207 4.134 4.340 0.002 0.000 0.208 415 L C 2.620 179.516 176.870 0.043 0.000 1.077 415 L CA 1.936 56.815 54.840 0.065 0.000 0.747 415 L CB -0.488 41.598 42.059 0.045 0.000 0.896 415 L HN 0.419 nan 8.230 nan 0.000 0.432 416 E N -0.304 119.886 120.200 -0.017 0.000 2.047 416 E HA -0.185 4.166 4.350 0.002 0.000 0.191 416 E C 2.167 178.766 176.600 -0.001 0.000 0.987 416 E CA 1.449 57.844 56.400 -0.009 0.000 0.799 416 E CB 0.207 29.889 29.700 -0.030 0.000 0.752 416 E HN 0.247 nan 8.360 nan 0.000 0.449 417 V N 0.233 120.112 119.914 -0.058 0.000 2.273 417 V HA -0.155 3.966 4.120 0.002 0.000 0.242 417 V C 2.080 178.252 176.094 0.130 0.000 1.035 417 V CA 1.476 63.761 62.300 -0.026 0.000 1.013 417 V CB -0.533 31.194 31.823 -0.160 0.000 0.652 417 V HN 0.330 nan 8.190 nan 0.000 0.452 418 F N 0.479 120.351 119.950 -0.129 0.000 2.259 418 F HA 0.334 4.864 4.527 0.006 0.000 0.298 418 F C 1.231 176.984 175.800 -0.079 0.000 1.088 418 F CA 0.670 58.512 58.000 -0.263 0.000 1.358 418 F CB 0.229 38.779 39.000 -0.750 0.000 1.040 418 F HN 0.428 nan 8.300 nan 0.000 0.505 419 G N 0.624 109.587 108.800 0.272 0.000 2.312 419 G HA2 0.028 3.989 3.960 0.002 0.000 0.322 419 G HA3 0.028 3.989 3.960 0.002 0.000 0.322 419 G C -2.078 173.001 174.900 0.299 0.000 1.645 419 G CA -0.934 44.343 45.100 0.295 0.000 0.919 419 G HN 0.043 nan 8.290 nan 0.000 0.699 420 N N 0.000 118.800 118.700 0.166 0.000 1.763 420 N HA 0.000 4.741 4.740 0.002 0.000 0.220 420 N CA 0.000 53.114 53.050 0.107 0.000 0.885 420 N CB 0.000 38.527 38.487 0.067 0.000 1.341 420 N HN 0.000 nan 8.380 nan 0.000 0.667