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 1rk3_1_A DATA FIRST_RESID 123 DATA SEQUENCE KLSEEQQHII AILLDAHHKT YDPTYADFRD FRPPVRMXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXPLSM 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 0.000 176.610 176.600 0.017 0.000 0.988 123 K CA 0.000 56.291 56.287 0.006 0.000 0.838 123 K CB 0.000 nan 32.500 nan 0.000 1.064 124 L N 3.162 124.403 121.223 0.029 0.000 2.418 124 L HA 0.330 4.670 4.340 0.001 0.000 0.274 124 L C 1.510 178.408 176.870 0.047 0.000 1.135 124 L CA -0.325 54.547 54.840 0.053 0.000 0.870 124 L CB 1.211 43.320 42.059 0.085 0.000 1.154 124 L HN 0.949 nan 8.230 nan 0.000 0.462 125 S N 2.051 117.778 115.700 0.044 0.000 2.606 125 S HA 0.059 4.529 4.470 0.001 0.000 0.257 125 S C 0.934 175.563 174.600 0.048 0.000 1.327 125 S CA -0.545 57.677 58.200 0.037 0.000 0.984 125 S CB 1.109 64.327 63.200 0.030 0.000 0.941 125 S HN 0.620 nan 8.310 nan 0.000 0.576 126 E N 0.386 120.609 120.200 0.038 0.000 2.152 126 E HA -0.090 4.261 4.350 0.001 0.000 0.192 126 E C 1.911 178.550 176.600 0.065 0.000 0.983 126 E CA 0.868 57.294 56.400 0.044 0.000 0.818 126 E CB -0.342 29.369 29.700 0.019 0.000 0.758 126 E HN 0.864 nan 8.360 nan 0.000 0.467 127 E N 0.548 120.778 120.200 0.051 0.000 2.051 127 E HA -0.213 4.137 4.350 0.001 0.000 0.192 127 E C 1.934 178.606 176.600 0.121 0.000 0.991 127 E CA 1.036 57.483 56.400 0.078 0.000 0.799 127 E CB 0.105 29.832 29.700 0.046 0.000 0.748 127 E HN 0.295 nan 8.360 nan 0.000 0.449 128 Q N 0.016 119.868 119.800 0.088 0.000 2.124 128 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 128 Q C 2.253 178.314 176.000 0.100 0.000 0.977 128 Q CA 1.486 57.340 55.803 0.087 0.000 0.850 128 Q CB -0.039 28.746 28.738 0.078 0.000 0.901 128 Q HN 0.349 nan 8.270 nan 0.000 0.429 129 Q N -0.763 119.104 119.800 0.111 0.000 2.119 129 Q HA -0.215 4.126 4.340 0.001 0.000 0.201 129 Q C 1.881 177.953 176.000 0.119 0.000 0.972 129 Q CA 1.380 57.252 55.803 0.114 0.000 0.847 129 Q CB -0.094 28.707 28.738 0.105 0.000 0.903 129 Q HN 0.458 nan 8.270 nan 0.000 0.433 130 H N 0.761 119.849 119.070 0.031 0.000 2.290 130 H HA -0.118 4.439 4.556 0.000 0.000 0.298 130 H C 1.776 177.111 175.328 0.012 0.000 1.087 130 H CA 1.969 58.029 56.048 0.020 0.000 1.291 130 H CB -0.236 29.535 29.762 0.015 0.000 1.369 130 H HN 0.148 nan 8.280 nan 0.000 0.492 131 I N -0.088 120.468 120.570 -0.024 0.000 2.151 131 I HA -0.306 3.864 4.170 0.001 0.000 0.243 131 I C 2.350 178.408 176.117 -0.098 0.000 1.080 131 I CA 1.673 62.918 61.300 -0.092 0.000 1.339 131 I CB -0.322 37.679 38.000 0.001 0.000 1.039 131 I HN 0.320 nan 8.210 nan 0.000 0.409 132 I N 0.574 121.118 120.570 -0.043 0.000 2.179 132 I HA -0.297 3.873 4.170 0.001 0.000 0.242 132 I C 2.817 178.901 176.117 -0.055 0.000 1.088 132 I CA 1.358 62.628 61.300 -0.050 0.000 1.357 132 I CB -0.534 37.450 38.000 -0.026 0.000 1.051 132 I HN 0.194 nan 8.210 nan 0.000 0.409 133 A N 1.143 123.936 122.820 -0.045 0.000 1.892 133 A HA -0.225 4.095 4.320 0.001 0.000 0.218 133 A C 2.306 179.841 177.584 -0.082 0.000 1.188 133 A CA 1.838 53.853 52.037 -0.038 0.000 0.631 133 A CB -0.987 18.006 19.000 -0.012 0.000 0.822 133 A HN 0.405 nan 8.150 nan 0.000 0.447 134 I N -0.610 119.856 120.570 -0.173 0.000 2.286 134 I HA -0.242 3.928 4.170 0.001 0.000 0.248 134 I C 2.335 178.375 176.117 -0.129 0.000 1.115 134 I CA 1.046 62.237 61.300 -0.182 0.000 1.392 134 I CB -0.212 37.611 38.000 -0.294 0.000 1.065 134 I HN 0.298 nan 8.210 nan 0.000 0.418 135 L N -0.260 120.896 121.223 -0.111 0.000 2.131 135 L HA -0.131 4.210 4.340 0.001 0.000 0.206 135 L C 2.452 179.350 176.870 0.046 0.000 1.087 135 L CA 0.816 55.627 54.840 -0.048 0.000 0.767 135 L CB -0.318 41.723 42.059 -0.031 0.000 0.917 135 L HN 0.233 nan 8.230 nan 0.000 0.441 136 L N -0.075 121.119 121.223 -0.048 0.000 1.989 136 L HA -0.296 4.045 4.340 0.001 0.000 0.211 136 L C 2.267 178.948 176.870 -0.316 0.000 1.071 136 L CA 1.878 56.608 54.840 -0.183 0.000 0.749 136 L CB -0.585 41.409 42.059 -0.109 0.000 0.890 136 L HN 0.306 nan 8.230 nan 0.000 0.431 137 D N -0.235 120.110 120.400 -0.093 0.000 2.104 137 D HA -0.204 4.437 4.640 0.001 0.000 0.194 137 D C 2.118 178.438 176.300 0.034 0.000 0.994 137 D CA 1.443 55.451 54.000 0.014 0.000 0.830 137 D CB 0.081 40.900 40.800 0.031 0.000 0.959 137 D HN 0.283 nan 8.370 nan 0.000 0.452 138 A N -0.675 122.167 122.820 0.036 0.000 1.940 138 A HA -0.228 4.092 4.320 0.001 0.000 0.219 138 A C 2.147 179.910 177.584 0.298 0.000 1.176 138 A CA 2.097 54.194 52.037 0.101 0.000 0.631 138 A CB -1.132 17.838 19.000 -0.050 0.000 0.814 138 A HN 0.518 nan 8.150 nan 0.000 0.446 139 H N -0.772 118.429 119.070 0.218 0.000 2.357 139 H HA -0.113 4.444 4.556 0.001 0.000 0.301 139 H C 1.826 177.226 175.328 0.121 0.000 1.082 139 H CA 2.166 58.289 56.048 0.125 0.000 1.342 139 H CB -0.470 29.269 29.762 -0.038 0.000 1.389 139 H HN 0.752 nan 8.280 nan 0.000 0.511 140 H N -0.386 118.693 119.070 0.015 0.000 2.456 140 H HA -0.015 4.541 4.556 0.000 0.000 0.296 140 H C 1.804 177.113 175.328 -0.030 0.000 1.079 140 H CA 0.966 56.980 56.048 -0.056 0.000 1.322 140 H CB 0.294 30.062 29.762 0.009 0.000 1.388 140 H HN 0.290 nan 8.280 nan 0.000 0.538 141 K N 0.130 120.600 120.400 0.116 0.000 2.418 141 K HA -0.014 4.307 4.320 0.001 0.000 0.195 141 K C 1.287 177.921 176.600 0.057 0.000 1.035 141 K CA 1.378 57.712 56.287 0.078 0.000 1.003 141 K CB 0.505 33.047 32.500 0.069 0.000 0.793 141 K HN 0.370 nan 8.250 nan 0.000 0.494 142 T N -3.378 111.216 114.554 0.066 0.000 3.043 142 T HA 0.087 4.437 4.350 0.001 0.000 0.272 142 T C -0.380 174.355 174.700 0.058 0.000 0.990 142 T CA -0.402 61.733 62.100 0.057 0.000 0.897 142 T CB -0.006 68.934 68.868 0.119 0.000 1.111 142 T HN 0.004 nan 8.240 nan 0.000 0.529 143 Y N 2.476 122.702 120.300 -0.123 0.000 2.402 143 Y HA 0.512 5.062 4.550 0.001 0.000 0.325 143 Y C -1.395 174.430 175.900 -0.126 0.000 1.009 143 Y CA -1.990 56.039 58.100 -0.118 0.000 1.278 143 Y CB 1.237 39.501 38.460 -0.328 0.000 1.105 143 Y HN 0.070 nan 8.280 nan 0.000 0.476 144 D N 8.285 128.583 120.400 -0.171 0.000 2.411 144 D HA 0.262 4.903 4.640 0.001 0.000 0.225 144 D C -1.928 174.107 176.300 -0.442 0.000 1.156 144 D CA -2.545 51.347 54.000 -0.179 0.000 0.874 144 D CB 1.562 42.295 40.800 -0.112 0.000 1.034 144 D HN 0.303 nan 8.370 nan 0.000 0.502 145 P HA -0.078 nan 4.420 nan 0.000 0.234 145 P C 0.930 177.855 177.300 -0.625 0.000 1.167 145 P CA 0.739 63.578 63.100 -0.435 0.000 0.763 145 P CB -0.051 31.600 31.700 -0.083 0.000 0.835 146 T N -5.762 108.517 114.554 -0.459 0.000 3.065 146 T HA -0.037 4.313 4.350 0.001 0.000 0.252 146 T C 0.645 175.193 174.700 -0.253 0.000 1.099 146 T CA -0.206 61.734 62.100 -0.267 0.000 1.063 146 T CB -1.157 67.633 68.868 -0.130 0.000 0.948 146 T HN 0.042 nan 8.240 nan 0.000 0.506 147 Y N 0.027 120.160 120.300 -0.279 0.000 3.589 147 Y HA -0.270 4.280 4.550 0.000 0.000 0.218 147 Y C 1.709 177.342 175.900 -0.446 0.000 1.234 147 Y CA -0.105 57.620 58.100 -0.625 0.000 1.576 147 Y CB -2.318 35.520 38.460 -1.036 0.000 1.487 147 Y HN 0.439 nan 8.280 nan 0.000 0.616 148 A N -0.307 122.428 122.820 -0.141 0.000 1.969 148 A HA -0.165 4.156 4.320 0.001 0.000 0.218 148 A C 1.884 179.408 177.584 -0.099 0.000 1.169 148 A CA 1.744 53.734 52.037 -0.078 0.000 0.635 148 A CB -0.193 18.778 19.000 -0.049 0.000 0.810 148 A HN 0.491 nan 8.150 nan 0.000 0.445 149 D N -0.887 119.443 120.400 -0.116 0.000 2.371 149 D HA -0.023 4.617 4.640 0.001 0.000 0.221 149 D C 0.952 176.857 176.300 -0.659 0.000 0.986 149 D CA 0.397 54.247 54.000 -0.250 0.000 0.899 149 D CB -0.284 40.402 40.800 -0.191 0.000 0.902 149 D HN 0.409 nan 8.370 nan 0.000 0.530 150 F N 1.411 120.765 119.950 -0.993 0.000 2.333 150 F HA -0.098 4.430 4.527 0.000 0.000 0.300 150 F C 2.782 177.907 175.800 -1.126 0.000 1.083 150 F CA 0.565 57.623 58.000 -1.570 0.000 1.395 150 F CB -1.018 37.240 39.000 -1.237 0.000 1.056 150 F HN 0.029 nan 8.300 nan 0.000 0.529 151 R N 0.365 120.645 120.500 -0.366 0.000 2.120 151 R HA -0.136 4.204 4.340 0.001 0.000 0.234 151 R C 1.605 177.842 176.300 -0.106 0.000 1.123 151 R CA 1.943 58.000 56.100 -0.072 0.000 0.975 151 R CB -1.592 28.718 30.300 0.015 0.000 0.866 151 R HN 0.258 nan 8.270 nan 0.000 0.446 152 D N -0.621 119.632 120.400 -0.244 0.000 2.363 152 D HA 0.062 4.702 4.640 0.001 0.000 0.220 152 D C 0.041 176.400 176.300 0.097 0.000 0.994 152 D CA 0.140 54.099 54.000 -0.067 0.000 0.890 152 D CB -0.226 40.553 40.800 -0.035 0.000 0.906 152 D HN 0.588 nan 8.370 nan 0.000 0.530 153 F N 1.077 120.982 119.950 -0.074 0.000 2.410 153 F HA 0.233 4.761 4.527 0.000 0.000 0.334 153 F C 1.448 177.277 175.800 0.049 0.000 1.134 153 F CA -1.187 56.758 58.000 -0.092 0.000 1.227 153 F CB 0.690 39.520 39.000 -0.284 0.000 1.194 153 F HN -0.525 nan 8.300 nan 0.000 0.571 154 R N 2.506 123.147 120.500 0.235 0.000 2.583 154 R HA 0.024 4.364 4.340 0.001 0.000 0.274 154 R C -2.316 174.183 176.300 0.331 0.000 0.998 154 R CA -1.145 55.076 56.100 0.201 0.000 1.081 154 R CB -0.328 30.044 30.300 0.120 0.000 0.940 154 R HN 0.236 nan 8.270 nan 0.000 0.413 155 P HA 0.059 nan 4.420 nan 0.000 0.271 155 P C -2.475 174.896 177.300 0.119 0.000 1.218 155 P CA -1.403 61.822 63.100 0.208 0.000 0.780 155 P CB 0.191 31.963 31.700 0.120 0.000 0.901 156 P HA 0.063 nan 4.420 nan 0.000 0.271 156 P C -0.650 176.650 177.300 -0.000 0.000 1.216 156 P CA 0.221 63.247 63.100 -0.123 0.000 0.771 156 P CB 0.417 31.951 31.700 -0.276 0.000 0.864 157 V N 5.327 125.265 119.914 0.041 0.000 2.444 157 V HA 0.401 4.521 4.120 0.001 0.000 0.294 157 V C 0.433 176.554 176.094 0.046 0.000 1.022 157 V CA -0.585 61.737 62.300 0.037 0.000 0.850 157 V CB 1.448 33.294 31.823 0.040 0.000 0.992 157 V HN 0.441 nan 8.190 nan 0.000 0.426 158 R N 5.689 126.210 120.500 0.036 0.000 2.352 158 R HA 0.533 4.873 4.340 0.001 0.000 0.304 158 R C 0.264 176.580 176.300 0.027 0.000 1.104 158 R CA -0.534 55.590 56.100 0.040 0.000 0.991 158 R CB 1.375 31.701 30.300 0.044 0.000 1.140 158 R HN 0.835 nan 8.270 nan 0.000 0.540 220 L N 1.508 122.737 121.223 0.010 0.000 3.472 220 L HA -0.157 4.184 4.340 0.001 0.000 0.485 220 L C 1.215 178.100 176.870 0.025 0.000 1.312 220 L CA 0.480 55.327 54.840 0.012 0.000 0.869 220 L CB -2.256 39.799 42.059 -0.008 0.000 1.687 220 L HN 0.523 nan 8.230 nan 0.000 0.853 221 S N -1.715 114.006 115.700 0.035 0.000 2.453 221 S HA 0.021 4.491 4.470 0.001 0.000 0.231 221 S C 1.515 176.153 174.600 0.063 0.000 1.005 221 S CA 0.534 58.760 58.200 0.044 0.000 0.949 221 S CB 0.108 63.333 63.200 0.041 0.000 0.774 221 S HN 0.511 nan 8.310 nan 0.000 0.510 222 M N 0.707 120.352 119.600 0.074 0.000 2.495 222 M HA 0.340 4.821 4.480 0.001 0.000 0.237 222 M C 1.602 177.954 176.300 0.086 0.000 1.131 222 M CA 0.109 55.471 55.300 0.103 0.000 1.032 222 M CB -0.821 31.851 32.600 0.120 0.000 1.513 222 M HN 0.364 nan 8.290 nan 0.000 0.488 223 L N 1.939 123.194 121.223 0.055 0.000 1.989 223 L HA -0.086 4.254 4.340 0.001 0.000 0.211 223 L C -0.809 176.074 176.870 0.021 0.000 1.071 223 L CA 2.501 57.360 54.840 0.033 0.000 0.749 223 L CB -1.861 40.207 42.059 0.015 0.000 0.890 223 L HN 0.078 nan 8.230 nan 0.000 0.431 224 P HA -0.209 nan 4.420 nan 0.000 0.214 224 P C 1.333 178.640 177.300 0.011 0.000 1.163 224 P CA 1.841 64.956 63.100 0.024 0.000 0.889 224 P CB -0.146 31.585 31.700 0.051 0.000 0.790 225 H N -0.469 118.590 119.070 -0.018 0.000 2.290 225 H HA -0.087 4.469 4.556 0.000 0.000 0.298 225 H C 1.798 177.019 175.328 -0.179 0.000 1.087 225 H CA 1.650 57.681 56.048 -0.029 0.000 1.291 225 H CB -0.969 28.840 29.762 0.080 0.000 1.369 225 H HN -0.042 nan 8.280 nan 0.000 0.492 226 L N -0.559 120.566 121.223 -0.162 0.000 2.217 226 L HA -0.027 4.313 4.340 0.001 0.000 0.211 226 L C 2.756 179.450 176.870 -0.293 0.000 1.107 226 L CA 0.728 55.385 54.840 -0.306 0.000 0.783 226 L CB -0.580 41.370 42.059 -0.182 0.000 0.919 226 L HN 0.398 nan 8.230 nan 0.000 0.442 227 A N -0.083 122.623 122.820 -0.189 0.000 1.930 227 A HA -0.203 4.117 4.320 0.001 0.000 0.217 227 A C 1.886 179.292 177.584 -0.297 0.000 1.175 227 A CA 1.789 53.734 52.037 -0.153 0.000 0.627 227 A CB -0.345 18.616 19.000 -0.065 0.000 0.815 227 A HN 0.296 nan 8.150 nan 0.000 0.443 228 D N -0.616 119.516 120.400 -0.447 0.000 2.149 228 D HA -0.079 4.561 4.640 0.001 0.000 0.201 228 D C 1.863 177.476 176.300 -1.144 0.000 0.972 228 D CA 1.036 54.632 54.000 -0.674 0.000 0.835 228 D CB -0.290 40.113 40.800 -0.661 0.000 0.966 228 D HN 0.349 nan 8.370 nan 0.000 0.476 229 L N 0.465 120.929 121.223 -1.266 0.000 2.017 229 L HA -0.115 4.225 4.340 0.001 0.000 0.208 229 L C 2.076 178.606 176.870 -0.567 0.000 1.073 229 L CA 1.442 55.558 54.840 -1.207 0.000 0.745 229 L CB -0.575 40.906 42.059 -0.962 0.000 0.894 229 L HN -0.124 nan 8.230 nan 0.000 0.432 230 V N -1.016 118.649 119.914 -0.415 0.000 2.358 230 V HA -0.240 3.880 4.120 0.001 0.000 0.246 230 V C 2.757 178.721 176.094 -0.216 0.000 1.047 230 V CA 1.773 63.938 62.300 -0.225 0.000 1.035 230 V CB -0.530 31.224 31.823 -0.115 0.000 0.658 230 V HN 0.611 nan 8.190 nan 0.000 0.452 231 S N -1.309 114.231 115.700 -0.267 0.000 2.368 231 S HA -0.251 4.219 4.470 0.001 0.000 0.225 231 S C 1.971 176.475 174.600 -0.160 0.000 1.030 231 S CA 1.955 60.017 58.200 -0.231 0.000 0.999 231 S CB -0.414 62.656 63.200 -0.217 0.000 0.844 231 S HN 0.700 nan 8.310 nan 0.000 0.459 232 Y N 1.919 122.032 120.300 -0.313 0.000 2.181 232 Y HA -0.128 4.423 4.550 0.000 0.000 0.288 232 Y C 2.492 178.326 175.900 -0.111 0.000 1.146 232 Y CA 2.042 60.034 58.100 -0.181 0.000 1.164 232 Y CB -0.637 37.711 38.460 -0.186 0.000 0.982 232 Y HN 0.258 nan 8.280 nan 0.000 0.515 233 S N 0.624 116.318 115.700 -0.010 0.000 2.383 233 S HA -0.154 4.317 4.470 0.001 0.000 0.227 233 S C 1.982 176.524 174.600 -0.096 0.000 1.026 233 S CA 1.468 59.648 58.200 -0.034 0.000 0.981 233 S CB -0.467 62.751 63.200 0.030 0.000 0.818 233 S HN 0.500 nan 8.310 nan 0.000 0.472 234 I N 1.842 122.335 120.570 -0.129 0.000 2.163 234 I HA -0.291 3.879 4.170 0.001 0.000 0.243 234 I C 2.679 178.719 176.117 -0.128 0.000 1.085 234 I CA 1.359 62.576 61.300 -0.138 0.000 1.347 234 I CB -0.451 37.414 38.000 -0.226 0.000 1.044 234 I HN 0.359 nan 8.210 nan 0.000 0.408 235 Q N 0.428 120.130 119.800 -0.164 0.000 2.084 235 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 235 Q C 2.197 178.106 176.000 -0.152 0.000 0.978 235 Q CA 1.131 56.840 55.803 -0.158 0.000 0.844 235 Q CB -0.082 28.543 28.738 -0.188 0.000 0.898 235 Q HN 0.360 nan 8.270 nan 0.000 0.426 236 K N 0.247 120.525 120.400 -0.204 0.000 2.097 236 K HA -0.052 4.268 4.320 0.001 0.000 0.205 236 K C 2.102 178.696 176.600 -0.009 0.000 1.050 236 K CA 0.684 56.891 56.287 -0.133 0.000 0.938 236 K CB -0.502 31.892 32.500 -0.176 0.000 0.718 236 K HN 0.075 nan 8.250 nan 0.000 0.442 237 V N 1.724 121.631 119.914 -0.012 0.000 2.343 237 V HA -0.199 3.921 4.120 0.001 0.000 0.247 237 V C 2.279 178.400 176.094 0.045 0.000 1.051 237 V CA 1.370 63.694 62.300 0.039 0.000 1.036 237 V CB -0.394 31.433 31.823 0.008 0.000 0.654 237 V HN 0.163 nan 8.190 nan 0.000 0.451 238 I N 0.645 121.206 120.570 -0.015 0.000 2.286 238 I HA -0.146 4.024 4.170 0.001 0.000 0.248 238 I C 2.538 178.625 176.117 -0.049 0.000 1.115 238 I CA 1.627 62.904 61.300 -0.039 0.000 1.392 238 I CB -0.825 37.155 38.000 -0.033 0.000 1.065 238 I HN 0.382 nan 8.210 nan 0.000 0.418 239 G N 0.502 109.292 108.800 -0.017 0.000 2.402 239 G HA2 -0.292 3.668 3.960 0.001 0.000 0.216 239 G HA3 -0.292 3.668 3.960 0.001 0.000 0.216 239 G C 1.607 176.508 174.900 0.003 0.000 1.162 239 G CA 0.440 45.533 45.100 -0.011 0.000 0.777 239 G HN 0.342 nan 8.290 nan 0.000 0.539 240 F N 2.479 122.371 119.950 -0.096 0.000 2.102 240 F HA 0.036 4.564 4.527 0.000 0.000 0.298 240 F C 2.812 178.490 175.800 -0.203 0.000 1.105 240 F CA 1.501 59.441 58.000 -0.100 0.000 1.239 240 F CB -0.372 38.601 39.000 -0.046 0.000 0.991 240 F HN 0.227 nan 8.300 nan 0.000 0.474 241 A N 0.557 123.222 122.820 -0.258 0.000 1.917 241 A HA -0.255 4.066 4.320 0.001 0.000 0.219 241 A C 2.299 179.333 177.584 -0.916 0.000 1.182 241 A CA 1.996 53.610 52.037 -0.705 0.000 0.633 241 A CB -0.845 17.724 19.000 -0.719 0.000 0.819 241 A HN 0.459 nan 8.150 nan 0.000 0.448 242 K N -1.119 118.993 120.400 -0.481 0.000 2.160 242 K HA -0.096 4.224 4.320 0.001 0.000 0.206 242 K C 1.631 178.140 176.600 -0.150 0.000 1.047 242 K CA 1.684 57.859 56.287 -0.188 0.000 0.930 242 K CB -0.251 32.211 32.500 -0.062 0.000 0.720 242 K HN 0.572 nan 8.250 nan 0.000 0.450 243 M N 0.668 120.110 119.600 -0.263 0.000 2.561 243 M HA 0.103 4.583 4.480 0.001 0.000 0.238 243 M C 0.158 176.285 176.300 -0.288 0.000 1.131 243 M CA 0.149 55.311 55.300 -0.229 0.000 1.046 243 M CB 0.211 32.678 32.600 -0.221 0.000 1.532 243 M HN -0.042 nan 8.290 nan 0.000 0.497 244 I N 2.553 122.907 120.570 -0.360 0.000 2.505 244 I HA 0.092 4.262 4.170 0.001 0.000 0.287 244 I C -2.001 174.070 176.117 -0.077 0.000 1.104 244 I CA -1.871 59.259 61.300 -0.283 0.000 1.387 244 I CB 0.091 37.907 38.000 -0.306 0.000 1.404 244 I HN -0.212 nan 8.210 nan 0.000 0.528 245 P HA -0.035 nan 4.420 nan 0.000 0.258 245 P C 0.876 178.200 177.300 0.040 0.000 1.172 245 P CA 0.911 64.010 63.100 -0.002 0.000 0.762 245 P CB 0.479 32.178 31.700 -0.002 0.000 0.764 246 G N 2.927 111.760 108.800 0.056 0.000 2.258 246 G HA2 -0.379 3.581 3.960 0.001 0.000 0.233 246 G HA3 -0.379 3.581 3.960 0.001 0.000 0.233 246 G C 0.895 175.840 174.900 0.074 0.000 1.006 246 G CA 0.158 45.290 45.100 0.053 0.000 0.620 246 G HN 0.489 nan 8.290 nan 0.000 0.511 247 F N 2.573 122.496 119.950 -0.045 0.000 2.161 247 F HA 0.110 4.637 4.527 0.000 0.000 0.300 247 F C 2.858 178.638 175.800 -0.033 0.000 1.089 247 F CA 3.224 61.197 58.000 -0.045 0.000 1.282 247 F CB -0.189 38.770 39.000 -0.068 0.000 1.010 247 F HN 0.385 nan 8.300 nan 0.000 0.485 248 R N 0.193 120.750 120.500 0.094 0.000 2.323 248 R HA -0.006 4.334 4.340 0.001 0.000 0.198 248 R C 1.294 177.567 176.300 -0.045 0.000 0.988 248 R CA 1.555 57.665 56.100 0.017 0.000 1.041 248 R CB -1.554 28.783 30.300 0.061 0.000 0.926 248 R HN 0.363 nan 8.270 nan 0.000 0.476 249 D N -0.325 120.040 120.400 -0.058 0.000 2.350 249 D HA 0.144 4.784 4.640 0.001 0.000 0.213 249 D C 0.323 176.565 176.300 -0.097 0.000 1.031 249 D CA 0.046 54.011 54.000 -0.058 0.000 0.861 249 D CB 0.116 40.897 40.800 -0.033 0.000 0.926 249 D HN 0.390 nan 8.370 nan 0.000 0.520 250 L N 1.166 122.286 121.223 -0.172 0.000 2.453 250 L HA 0.155 4.495 4.340 0.001 0.000 0.261 250 L C 1.201 177.963 176.870 -0.180 0.000 1.179 250 L CA -0.430 54.285 54.840 -0.208 0.000 0.813 250 L CB 0.619 42.459 42.059 -0.364 0.000 1.110 250 L HN -0.019 nan 8.230 nan 0.000 0.466 251 T N -2.228 112.242 114.554 -0.140 0.000 2.802 251 T HA 0.010 4.361 4.350 0.001 0.000 0.305 251 T C 1.248 175.873 174.700 -0.125 0.000 1.053 251 T CA -0.191 61.846 62.100 -0.106 0.000 1.058 251 T CB 1.074 69.898 68.868 -0.074 0.000 0.988 251 T HN 0.758 nan 8.240 nan 0.000 0.539 252 S N 0.379 116.029 115.700 -0.083 0.000 2.383 252 S HA -0.162 4.309 4.470 0.001 0.000 0.227 252 S C 1.384 175.950 174.600 -0.058 0.000 1.026 252 S CA 1.283 59.443 58.200 -0.067 0.000 0.981 252 S CB -0.758 62.421 63.200 -0.036 0.000 0.818 252 S HN 0.737 nan 8.310 nan 0.000 0.472 253 D N 1.918 122.288 120.400 -0.051 0.000 2.104 253 D HA -0.077 4.563 4.640 0.001 0.000 0.194 253 D C 1.639 177.911 176.300 -0.046 0.000 0.994 253 D CA 1.507 55.484 54.000 -0.038 0.000 0.830 253 D CB -0.485 40.295 40.800 -0.032 0.000 0.959 253 D HN 0.412 nan 8.370 nan 0.000 0.452 254 D N -0.126 120.228 120.400 -0.077 0.000 2.149 254 D HA -0.063 4.577 4.640 0.001 0.000 0.201 254 D C 2.090 178.319 176.300 -0.118 0.000 0.972 254 D CA 0.462 54.408 54.000 -0.089 0.000 0.835 254 D CB -0.163 40.570 40.800 -0.111 0.000 0.966 254 D HN 0.305 nan 8.370 nan 0.000 0.476 255 Q N 0.132 119.812 119.800 -0.200 0.000 2.112 255 Q HA -0.166 4.175 4.340 0.001 0.000 0.206 255 Q C 2.352 178.377 176.000 0.042 0.000 0.987 255 Q CA 1.037 56.721 55.803 -0.198 0.000 0.858 255 Q CB -0.059 28.541 28.738 -0.231 0.000 0.905 255 Q HN 0.358 nan 8.270 nan 0.000 0.420 256 I N -0.406 120.172 120.570 0.013 0.000 2.163 256 I HA -0.264 3.906 4.170 0.001 0.000 0.240 256 I C 2.233 178.374 176.117 0.040 0.000 1.081 256 I CA 0.816 62.137 61.300 0.035 0.000 1.353 256 I CB -0.327 37.681 38.000 0.013 0.000 1.054 256 I HN 0.030 nan 8.210 nan 0.000 0.407 257 V N 1.144 121.071 119.914 0.021 0.000 2.317 257 V HA -0.320 3.800 4.120 0.001 0.000 0.251 257 V C 2.371 178.493 176.094 0.047 0.000 1.065 257 V CA 1.902 64.217 62.300 0.026 0.000 1.049 257 V CB -0.599 31.230 31.823 0.010 0.000 0.651 257 V HN 0.380 nan 8.190 nan 0.000 0.450 258 L N -1.319 119.945 121.223 0.067 0.000 2.072 258 L HA -0.132 4.208 4.340 0.001 0.000 0.205 258 L C 2.376 179.322 176.870 0.126 0.000 1.079 258 L CA 1.372 56.277 54.840 0.108 0.000 0.752 258 L CB -0.374 41.785 42.059 0.167 0.000 0.906 258 L HN 0.303 nan 8.230 nan 0.000 0.436 259 L N -0.405 120.905 121.223 0.146 0.000 2.109 259 L HA -0.181 4.160 4.340 0.001 0.000 0.207 259 L C 2.697 179.612 176.870 0.075 0.000 1.086 259 L CA 1.085 55.992 54.840 0.113 0.000 0.760 259 L CB -0.305 41.828 42.059 0.123 0.000 0.910 259 L HN 0.190 nan 8.230 nan 0.000 0.437 260 K N -0.236 120.205 120.400 0.068 0.000 2.097 260 K HA -0.152 4.168 4.320 0.001 0.000 0.205 260 K C 2.169 178.816 176.600 0.079 0.000 1.050 260 K CA 1.725 58.053 56.287 0.067 0.000 0.938 260 K CB 0.092 32.624 32.500 0.052 0.000 0.718 260 K HN 0.386 nan 8.250 nan 0.000 0.442 261 S N -0.541 115.193 115.700 0.058 0.000 2.478 261 S HA -0.047 4.424 4.470 0.001 0.000 0.222 261 S C 1.821 176.435 174.600 0.022 0.000 1.008 261 S CA 0.823 59.045 58.200 0.036 0.000 0.928 261 S CB 0.246 63.461 63.200 0.025 0.000 0.781 261 S HN 0.308 nan 8.310 nan 0.000 0.518 262 S N 1.256 116.978 115.700 0.037 0.000 2.503 262 S HA 0.493 4.964 4.470 0.001 0.000 0.215 262 S C 1.937 176.547 174.600 0.016 0.000 1.003 262 S CA 0.222 58.433 58.200 0.019 0.000 0.910 262 S CB -0.265 62.957 63.200 0.036 0.000 0.790 262 S HN 0.585 nan 8.310 nan 0.000 0.514 263 A N 2.482 125.335 122.820 0.056 0.000 1.892 263 A HA -0.053 4.268 4.320 0.001 0.000 0.218 263 A C 2.103 179.718 177.584 0.052 0.000 1.188 263 A CA 1.779 53.860 52.037 0.072 0.000 0.631 263 A CB -0.980 18.089 19.000 0.115 0.000 0.822 263 A HN 0.525 nan 8.150 nan 0.000 0.447 264 I N 0.310 120.892 120.570 0.021 0.000 2.208 264 I HA -0.235 3.936 4.170 0.001 0.000 0.245 264 I C 2.223 178.228 176.117 -0.186 0.000 1.097 264 I CA 1.996 63.183 61.300 -0.188 0.000 1.363 264 I CB -0.499 37.183 38.000 -0.530 0.000 1.051 264 I HN 0.498 nan 8.210 nan 0.000 0.413 265 E N -0.438 119.674 120.200 -0.147 0.000 2.051 265 E HA -0.194 4.156 4.350 0.001 0.000 0.192 265 E C 2.206 178.752 176.600 -0.090 0.000 0.991 265 E CA 1.838 58.150 56.400 -0.147 0.000 0.799 265 E CB -0.280 29.352 29.700 -0.114 0.000 0.748 265 E HN 0.393 nan 8.360 nan 0.000 0.449 266 V N 1.412 121.294 119.914 -0.053 0.000 2.515 266 V HA -0.226 3.894 4.120 0.001 0.000 0.250 266 V C 2.211 178.295 176.094 -0.017 0.000 1.058 266 V CA 1.307 63.580 62.300 -0.044 0.000 1.064 266 V CB -0.434 31.365 31.823 -0.040 0.000 0.675 266 V HN 0.245 nan 8.190 nan 0.000 0.461 267 I N -0.628 119.933 120.570 -0.015 0.000 2.252 267 I HA -0.282 3.888 4.170 0.001 0.000 0.245 267 I C 2.507 178.644 176.117 0.034 0.000 1.102 267 I CA 1.792 63.098 61.300 0.010 0.000 1.385 267 I CB -0.221 37.760 38.000 -0.032 0.000 1.064 267 I HN 0.259 nan 8.210 nan 0.000 0.414 268 M N -0.103 119.483 119.600 -0.023 0.000 2.086 268 M HA -0.226 4.254 4.480 0.001 0.000 0.261 268 M C 2.312 178.748 176.300 0.226 0.000 1.067 268 M CA 1.892 57.216 55.300 0.041 0.000 1.116 268 M CB -0.395 32.114 32.600 -0.152 0.000 1.348 268 M HN 0.206 nan 8.290 nan 0.000 0.407 269 L N 0.061 121.389 121.223 0.176 0.000 1.994 269 L HA -0.230 4.111 4.340 0.001 0.000 0.208 269 L C 2.805 179.819 176.870 0.241 0.000 1.071 269 L CA 1.611 56.584 54.840 0.222 0.000 0.745 269 L CB -0.783 41.308 42.059 0.054 0.000 0.892 269 L HN 0.371 nan 8.230 nan 0.000 0.431 270 R N 0.161 120.761 120.500 0.167 0.000 2.152 270 R HA -0.135 4.205 4.340 0.001 0.000 0.232 270 R C 2.185 178.748 176.300 0.438 0.000 1.117 270 R CA 1.608 57.872 56.100 0.273 0.000 0.981 270 R CB -0.748 29.712 30.300 0.266 0.000 0.870 270 R HN 0.424 nan 8.270 nan 0.000 0.451 271 S N 0.494 116.449 115.700 0.426 0.000 2.481 271 S HA -0.141 4.330 4.470 0.001 0.000 0.231 271 S C 1.723 176.701 174.600 0.629 0.000 0.996 271 S CA 0.840 59.371 58.200 0.552 0.000 0.942 271 S CB -0.601 62.851 63.200 0.421 0.000 0.768 271 S HN 0.530 nan 8.310 nan 0.000 0.520 272 N N 1.287 120.257 118.700 0.448 0.000 2.272 272 N HA -0.237 4.504 4.740 0.001 0.000 0.185 272 N C 1.951 177.615 175.510 0.257 0.000 1.014 272 N CA 1.351 54.587 53.050 0.311 0.000 0.870 272 N CB -0.247 38.344 38.487 0.173 0.000 0.975 272 N HN 0.737 nan 8.380 nan 0.000 0.433 273 Q N 0.393 120.317 119.800 0.207 0.000 2.170 273 Q HA -0.098 4.243 4.340 0.001 0.000 0.203 273 Q C 1.838 178.010 176.000 0.286 0.000 0.976 273 Q CA 1.745 57.606 55.803 0.097 0.000 0.858 273 Q CB 0.052 28.701 28.738 -0.148 0.000 0.907 273 Q HN 0.419 nan 8.270 nan 0.000 0.433 274 S N -1.090 114.892 115.700 0.470 0.000 2.503 274 S HA 0.051 4.522 4.470 0.001 0.000 0.215 274 S C 0.424 175.212 174.600 0.313 0.000 1.003 274 S CA -0.656 57.804 58.200 0.434 0.000 0.910 274 S CB -0.194 63.280 63.200 0.456 0.000 0.790 274 S HN 0.342 nan 8.310 nan 0.000 0.514 275 F N 3.342 123.381 119.950 0.148 0.000 2.563 275 F HA 0.434 4.961 4.527 0.000 0.000 0.363 275 F C 0.391 176.123 175.800 -0.113 0.000 1.123 275 F CA 0.654 58.553 58.000 -0.169 0.000 1.307 275 F CB 0.844 39.659 39.000 -0.308 0.000 1.115 275 F HN 0.099 nan 8.300 nan 0.000 0.592 276 T N 7.058 121.016 114.554 -0.994 0.000 2.928 276 T HA 0.297 4.647 4.350 0.001 0.000 0.296 276 T C 0.640 174.873 174.700 -0.779 0.000 1.000 276 T CA -0.758 60.974 62.100 -0.614 0.000 0.989 276 T CB 1.010 69.690 68.868 -0.314 0.000 1.005 276 T HN 0.762 nan 8.240 nan 0.000 0.442 277 M N 2.480 121.844 119.600 -0.393 0.000 2.557 277 M HA 0.035 4.515 4.480 0.001 0.000 0.259 277 M C 1.106 177.296 176.300 -0.184 0.000 1.086 277 M CA 0.728 55.888 55.300 -0.234 0.000 1.096 277 M CB -0.120 32.452 32.600 -0.046 0.000 1.424 277 M HN 0.627 nan 8.290 nan 0.000 0.488 278 D N 1.782 122.072 120.400 -0.184 0.000 2.103 278 D HA -0.181 4.459 4.640 0.001 0.000 0.190 278 D C 0.948 177.172 176.300 -0.126 0.000 0.997 278 D CA 1.660 55.584 54.000 -0.128 0.000 0.833 278 D CB -0.319 40.412 40.800 -0.115 0.000 0.961 278 D HN 0.528 nan 8.370 nan 0.000 0.447 279 D N -1.361 118.935 120.400 -0.174 0.000 2.571 279 D HA 0.072 4.712 4.640 0.001 0.000 0.239 279 D C 0.017 176.214 176.300 -0.172 0.000 1.267 279 D CA -0.301 53.617 54.000 -0.136 0.000 0.823 279 D CB -0.002 40.740 40.800 -0.095 0.000 1.056 279 D HN -0.147 nan 8.370 nan 0.000 0.494 280 M N 0.558 119.981 119.600 -0.296 0.000 2.253 280 M HA -0.174 4.306 4.480 0.001 0.000 0.195 280 M C -0.480 175.611 176.300 -0.349 0.000 0.512 280 M CA 0.617 55.726 55.300 -0.319 0.000 0.442 280 M CB -2.973 29.614 32.600 -0.021 0.000 1.189 280 M HN 0.465 nan 8.290 nan 0.000 0.923 281 S N -1.703 113.636 115.700 -0.601 0.000 2.627 281 S HA 0.804 5.274 4.470 0.001 0.000 0.283 281 S C -0.838 173.568 174.600 -0.325 0.000 1.127 281 S CA -0.919 57.132 58.200 -0.250 0.000 0.863 281 S CB 2.313 65.478 63.200 -0.058 0.000 1.121 281 S HN 0.478 nan 8.310 nan 0.000 0.479 282 W N 1.936 123.324 121.300 0.145 0.000 2.308 282 W HA 0.305 4.966 4.660 0.001 0.000 0.311 282 W C -0.528 176.013 176.519 0.036 0.000 1.088 282 W CA -0.321 57.146 57.345 0.203 0.000 1.309 282 W CB 1.231 30.943 29.460 0.421 0.000 1.229 282 W HN 0.758 nan 8.180 nan 0.000 0.427 283 D N 3.022 123.494 120.400 0.121 0.000 2.443 283 D HA 0.198 4.838 4.640 0.001 0.000 0.221 283 D C -0.146 176.105 176.300 -0.082 0.000 1.097 283 D CA -0.315 53.677 54.000 -0.013 0.000 0.865 283 D CB 0.582 41.359 40.800 -0.037 0.000 1.034 283 D HN 0.142 nan 8.370 nan 0.000 0.511 284 C N 3.349 122.516 119.300 -0.220 0.000 2.306 284 C HA 0.618 5.078 4.460 0.001 0.000 0.341 284 C C 1.615 176.491 174.990 -0.191 0.000 1.381 284 C CA 0.003 58.665 59.018 -0.593 0.000 1.784 284 C CB -0.935 26.328 27.740 -0.794 0.000 2.555 284 C HN 0.891 nan 8.230 nan 0.000 0.565 285 G N 1.354 110.143 108.800 -0.018 0.000 2.213 285 G HA2 -0.172 3.788 3.960 0.001 0.000 0.236 285 G HA3 -0.172 3.788 3.960 0.001 0.000 0.236 285 G C 0.137 175.042 174.900 0.009 0.000 0.991 285 G CA 0.500 45.639 45.100 0.064 0.000 0.629 285 G HN 1.170 nan 8.290 nan 0.000 0.517 286 S N -1.732 113.945 115.700 -0.038 0.000 2.567 286 S HA 0.608 5.078 4.470 0.001 0.000 0.270 286 S C 0.241 174.743 174.600 -0.164 0.000 1.152 286 S CA 0.488 58.624 58.200 -0.107 0.000 0.835 286 S CB 1.698 64.805 63.200 -0.154 0.000 1.115 286 S HN 0.195 nan 8.310 nan 0.000 0.459 287 Q N 0.811 120.513 119.800 -0.163 0.000 2.135 287 Q HA -0.071 4.270 4.340 0.001 0.000 0.204 287 Q C 1.094 176.969 176.000 -0.208 0.000 0.981 287 Q CA 2.354 58.065 55.803 -0.154 0.000 0.856 287 Q CB -0.493 28.176 28.738 -0.116 0.000 0.902 287 Q HN 0.785 nan 8.270 nan 0.000 0.425 288 D N -1.205 118.998 120.400 -0.329 0.000 2.123 288 D HA -0.167 4.473 4.640 0.001 0.000 0.196 288 D C 0.106 176.227 176.300 -0.298 0.000 0.992 288 D CA 1.206 54.948 54.000 -0.430 0.000 0.833 288 D CB -0.013 40.299 40.800 -0.814 0.000 0.954 288 D HN 0.454 nan 8.370 nan 0.000 0.455 289 Y N -0.305 119.896 120.300 -0.166 0.000 2.724 289 Y HA 0.322 4.872 4.550 0.000 0.000 0.370 289 Y C 0.293 175.790 175.900 -0.672 0.000 0.978 289 Y CA -0.804 57.125 58.100 -0.285 0.000 1.443 289 Y CB 0.396 38.894 38.460 0.062 0.000 1.386 289 Y HN -0.327 nan 8.280 nan 0.000 0.557 290 K N 1.413 121.461 120.400 -0.586 0.000 2.545 290 K HA 0.396 4.717 4.320 0.001 0.000 0.252 290 K C -1.819 174.572 176.600 -0.349 0.000 0.948 290 K CA -0.533 55.503 56.287 -0.418 0.000 0.827 290 K CB 0.959 33.354 32.500 -0.175 0.000 1.128 290 K HN 0.201 nan 8.250 nan 0.000 0.429 291 Y N 2.711 123.186 120.300 0.291 0.000 2.335 291 Y HA 0.270 4.820 4.550 0.000 0.000 0.338 291 Y C 0.065 176.222 175.900 0.428 0.000 0.977 291 Y CA -0.991 57.306 58.100 0.329 0.000 1.114 291 Y CB 1.247 39.890 38.460 0.305 0.000 1.182 291 Y HN 0.658 nan 8.280 nan 0.000 0.463 292 D N -0.238 120.426 120.400 0.441 0.000 2.621 292 D HA 0.261 4.901 4.640 0.001 0.000 0.255 292 D C 0.665 177.188 176.300 0.371 0.000 1.122 292 D CA -0.852 53.365 54.000 0.362 0.000 1.096 292 D CB 0.609 41.526 40.800 0.194 0.000 1.282 292 D HN 0.243 nan 8.370 nan 0.000 0.619 293 V N -0.175 119.916 119.914 0.295 0.000 2.380 293 V HA -0.277 3.843 4.120 0.001 0.000 0.251 293 V C 2.498 178.715 176.094 0.206 0.000 1.063 293 V CA 2.955 65.410 62.300 0.260 0.000 1.055 293 V CB -1.176 30.761 31.823 0.190 0.000 0.657 293 V HN 0.907 nan 8.190 nan 0.000 0.455 294 T N -2.905 111.753 114.554 0.173 0.000 2.904 294 T HA -0.170 4.181 4.350 0.001 0.000 0.267 294 T C 1.563 176.351 174.700 0.147 0.000 1.059 294 T CA 1.325 63.507 62.100 0.137 0.000 1.137 294 T CB -0.373 68.558 68.868 0.105 0.000 0.879 294 T HN 0.456 nan 8.240 nan 0.000 0.467 295 D N 1.378 121.890 120.400 0.187 0.000 2.117 295 D HA -0.055 4.585 4.640 0.001 0.000 0.197 295 D C 2.317 178.717 176.300 0.166 0.000 0.987 295 D CA 1.022 55.140 54.000 0.197 0.000 0.829 295 D CB -0.358 40.619 40.800 0.295 0.000 0.961 295 D HN 0.363 nan 8.370 nan 0.000 0.460 296 V N 1.520 121.541 119.914 0.178 0.000 2.427 296 V HA -0.206 3.914 4.120 0.001 0.000 0.248 296 V C 2.660 178.850 176.094 0.161 0.000 1.051 296 V CA 1.871 64.256 62.300 0.142 0.000 1.048 296 V CB -0.680 31.226 31.823 0.138 0.000 0.666 296 V HN 0.256 nan 8.190 nan 0.000 0.456 297 S N 0.131 115.920 115.700 0.149 0.000 2.428 297 S HA -0.146 4.325 4.470 0.001 0.000 0.230 297 S C 1.749 176.401 174.600 0.088 0.000 1.014 297 S CA 0.881 59.154 58.200 0.122 0.000 0.957 297 S CB -0.463 62.801 63.200 0.107 0.000 0.784 297 S HN 0.619 nan 8.310 nan 0.000 0.499 298 K N 1.218 121.673 120.400 0.092 0.000 2.589 298 K HA 0.247 4.568 4.320 0.001 0.000 0.192 298 K C 1.166 177.804 176.600 0.063 0.000 1.029 298 K CA 0.565 56.895 56.287 0.072 0.000 1.031 298 K CB -0.145 32.402 32.500 0.079 0.000 0.821 298 K HN 0.540 nan 8.250 nan 0.000 0.502 299 A N 0.077 122.941 122.820 0.073 0.000 2.503 299 A HA 0.357 4.677 4.320 0.001 0.000 0.263 299 A C 1.069 178.645 177.584 -0.013 0.000 1.258 299 A CA 0.288 52.361 52.037 0.059 0.000 0.936 299 A CB 0.200 19.263 19.000 0.105 0.000 1.070 299 A HN 0.297 nan 8.150 nan 0.000 0.522 300 G N -0.511 108.261 108.800 -0.046 0.000 2.132 300 G HA2 -0.184 3.777 3.960 0.001 0.000 0.234 300 G HA3 -0.184 3.777 3.960 0.001 0.000 0.234 300 G C -0.058 174.664 174.900 -0.296 0.000 0.989 300 G CA 0.185 45.189 45.100 -0.160 0.000 0.676 300 G HN 0.634 nan 8.290 nan 0.000 0.522 301 H N 0.403 119.489 119.070 0.027 0.000 2.533 301 H HA 0.690 5.247 4.556 0.001 0.000 0.343 301 H C 0.794 176.143 175.328 0.036 0.000 1.160 301 H CA 0.612 56.677 56.048 0.029 0.000 1.218 301 H CB 1.809 31.600 29.762 0.047 0.000 1.566 301 H HN 0.452 nan 8.280 nan 0.000 0.522 302 T N -1.636 113.019 114.554 0.169 0.000 2.919 302 T HA 0.296 4.647 4.350 0.001 0.000 0.282 302 T C 1.530 176.294 174.700 0.107 0.000 1.020 302 T CA -0.966 61.198 62.100 0.106 0.000 0.994 302 T CB 0.766 69.674 68.868 0.067 0.000 1.180 302 T HN 0.401 nan 8.240 nan 0.000 0.566 303 L N 0.383 121.655 121.223 0.083 0.000 2.265 303 L HA -0.053 4.288 4.340 0.001 0.000 0.215 303 L C 2.804 179.713 176.870 0.065 0.000 1.117 303 L CA 1.228 56.114 54.840 0.078 0.000 0.782 303 L CB -0.499 41.600 42.059 0.066 0.000 0.914 303 L HN 0.772 nan 8.230 nan 0.000 0.441 304 E N -0.097 120.137 120.200 0.056 0.000 2.160 304 E HA -0.257 4.093 4.350 0.001 0.000 0.195 304 E C 2.003 178.628 176.600 0.041 0.000 0.991 304 E CA 1.292 57.717 56.400 0.043 0.000 0.810 304 E CB 0.057 29.778 29.700 0.035 0.000 0.742 304 E HN 0.359 nan 8.360 nan 0.000 0.466 305 L N -0.064 121.192 121.223 0.054 0.000 2.269 305 L HA 0.099 4.440 4.340 0.001 0.000 0.200 305 L C 2.089 178.988 176.870 0.048 0.000 1.069 305 L CA 0.877 55.737 54.840 0.033 0.000 0.804 305 L CB -0.159 41.908 42.059 0.013 0.000 0.987 305 L HN -0.054 nan 8.230 nan 0.000 0.468 306 I N -0.062 120.557 120.570 0.082 0.000 2.226 306 I HA -0.222 3.949 4.170 0.001 0.000 0.245 306 I C 2.542 178.737 176.117 0.130 0.000 1.100 306 I CA 1.401 62.776 61.300 0.125 0.000 1.374 306 I CB -0.407 37.685 38.000 0.154 0.000 1.057 306 I HN 0.422 nan 8.210 nan 0.000 0.413 307 E N 1.498 121.757 120.200 0.098 0.000 2.028 307 E HA -0.182 4.168 4.350 0.001 0.000 0.191 307 E C -0.483 176.163 176.600 0.078 0.000 0.988 307 E CA 1.515 57.967 56.400 0.086 0.000 0.799 307 E CB -0.991 28.749 29.700 0.068 0.000 0.755 307 E HN 0.279 nan 8.360 nan 0.000 0.447 308 P HA -0.121 nan 4.420 nan 0.000 0.218 308 P C 1.686 179.041 177.300 0.091 0.000 1.149 308 P CA 0.739 63.878 63.100 0.064 0.000 0.817 308 P CB -0.172 31.551 31.700 0.037 0.000 0.785 309 L N -0.671 120.606 121.223 0.090 0.000 2.017 309 L HA -0.129 4.211 4.340 0.001 0.000 0.208 309 L C 2.098 179.061 176.870 0.156 0.000 1.073 309 L CA 1.926 56.846 54.840 0.132 0.000 0.745 309 L CB -1.250 40.896 42.059 0.146 0.000 0.894 309 L HN -0.165 nan 8.230 nan 0.000 0.432 310 I N -0.347 120.294 120.570 0.117 0.000 2.179 310 I HA -0.271 3.900 4.170 0.001 0.000 0.242 310 I C 2.507 178.591 176.117 -0.055 0.000 1.088 310 I CA 1.239 62.538 61.300 -0.002 0.000 1.357 310 I CB -1.155 36.900 38.000 0.091 0.000 1.051 310 I HN 0.273 nan 8.210 nan 0.000 0.409 311 K N 0.646 121.062 120.400 0.027 0.000 2.044 311 K HA -0.227 4.093 4.320 0.001 0.000 0.210 311 K C 2.067 178.666 176.600 -0.000 0.000 1.049 311 K CA 1.448 57.747 56.287 0.020 0.000 0.927 311 K CB -0.731 31.799 32.500 0.050 0.000 0.713 311 K HN 0.175 nan 8.250 nan 0.000 0.443 312 F N 1.532 121.427 119.950 -0.093 0.000 2.091 312 F HA -0.295 4.233 4.527 0.001 0.000 0.299 312 F C 2.022 177.715 175.800 -0.178 0.000 1.103 312 F CA 1.644 59.582 58.000 -0.102 0.000 1.228 312 F CB -0.151 38.805 39.000 -0.072 0.000 0.984 312 F HN 0.080 nan 8.300 nan 0.000 0.477 313 Q N 0.189 119.812 119.800 -0.294 0.000 2.084 313 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 313 Q C 2.571 178.220 176.000 -0.586 0.000 0.978 313 Q CA 1.755 57.133 55.803 -0.709 0.000 0.844 313 Q CB -1.074 26.683 28.738 -1.636 0.000 0.898 313 Q HN 0.425 nan 8.270 nan 0.000 0.426 314 V N 0.651 120.353 119.914 -0.353 0.000 2.261 314 V HA -0.195 3.926 4.120 0.001 0.000 0.246 314 V C 2.394 178.416 176.094 -0.119 0.000 1.047 314 V CA 2.051 64.305 62.300 -0.076 0.000 1.015 314 V CB -1.354 30.474 31.823 0.008 0.000 0.642 314 V HN 0.451 nan 8.190 nan 0.000 0.446 315 G N -0.271 108.426 108.800 -0.172 0.000 2.442 315 G HA2 -0.262 3.698 3.960 0.001 0.000 0.219 315 G HA3 -0.262 3.698 3.960 0.001 0.000 0.219 315 G C 1.580 176.346 174.900 -0.223 0.000 1.141 315 G CA 1.246 46.245 45.100 -0.168 0.000 0.763 315 G HN 0.423 nan 8.290 nan 0.000 0.554 316 L N 0.374 121.372 121.223 -0.376 0.000 2.044 316 L HA 0.169 4.510 4.340 0.001 0.000 0.205 316 L C 2.591 179.361 176.870 -0.166 0.000 1.075 316 L CA 1.782 56.410 54.840 -0.353 0.000 0.747 316 L CB -0.479 41.228 42.059 -0.586 0.000 0.903 316 L HN 0.010 nan 8.230 nan 0.000 0.435 317 K N -0.088 120.240 120.400 -0.120 0.000 2.063 317 K HA -0.206 4.114 4.320 0.001 0.000 0.208 317 K C 2.091 178.687 176.600 -0.007 0.000 1.048 317 K CA 1.531 57.810 56.287 -0.013 0.000 0.928 317 K CB -0.109 32.444 32.500 0.089 0.000 0.713 317 K HN 0.394 nan 8.250 nan 0.000 0.442 318 K N 0.704 121.090 120.400 -0.024 0.000 2.211 318 K HA -0.093 4.227 4.320 0.001 0.000 0.204 318 K C 1.995 178.593 176.600 -0.004 0.000 1.047 318 K CA 0.818 57.100 56.287 -0.010 0.000 0.935 318 K CB -0.103 32.385 32.500 -0.019 0.000 0.728 318 K HN 0.153 nan 8.250 nan 0.000 0.452 319 L N 0.443 121.651 121.223 -0.024 0.000 2.362 319 L HA -0.104 4.237 4.340 0.001 0.000 0.219 319 L C -0.140 176.758 176.870 0.047 0.000 1.134 319 L CA 0.518 55.352 54.840 -0.010 0.000 0.807 319 L CB -0.804 41.230 42.059 -0.041 0.000 0.927 319 L HN 0.357 nan 8.230 nan 0.000 0.447 320 N N 0.316 119.048 118.700 0.054 0.000 2.705 320 N HA -0.182 4.558 4.740 0.001 0.000 0.255 320 N C -0.378 175.228 175.510 0.160 0.000 1.008 320 N CA -0.043 53.065 53.050 0.096 0.000 0.742 320 N CB -1.127 37.428 38.487 0.114 0.000 0.906 320 N HN 0.245 nan 8.380 nan 0.000 0.541 321 L N 0.735 122.030 121.223 0.120 0.000 2.483 321 L HA 0.060 4.400 4.340 0.001 0.000 0.276 321 L C 1.325 178.337 176.870 0.236 0.000 1.213 321 L CA 0.116 55.054 54.840 0.162 0.000 0.843 321 L CB 0.251 42.378 42.059 0.113 0.000 1.107 321 L HN 0.356 nan 8.230 nan 0.000 0.487 322 H N 1.539 120.693 119.070 0.141 0.000 2.690 322 H HA -0.032 4.524 4.556 0.001 0.000 0.365 322 H C 0.629 175.980 175.328 0.039 0.000 1.142 322 H CA -0.476 55.619 56.048 0.079 0.000 1.417 322 H CB 1.205 31.053 29.762 0.145 0.000 1.446 322 H HN 0.657 nan 8.280 nan 0.000 0.599 323 E N 1.647 121.930 120.200 0.137 0.000 2.130 323 E HA -0.254 4.097 4.350 0.001 0.000 0.196 323 E C 1.254 177.874 176.600 0.034 0.000 0.998 323 E CA 1.452 57.898 56.400 0.077 0.000 0.806 323 E CB 0.198 29.955 29.700 0.094 0.000 0.738 323 E HN 0.583 nan 8.360 nan 0.000 0.459 324 E N 0.391 120.568 120.200 -0.038 0.000 2.072 324 E HA -0.176 4.174 4.350 0.001 0.000 0.191 324 E C 1.861 178.312 176.600 -0.248 0.000 0.985 324 E CA 1.302 57.551 56.400 -0.251 0.000 0.801 324 E CB -0.010 29.279 29.700 -0.687 0.000 0.750 324 E HN 0.303 nan 8.360 nan 0.000 0.452 325 E N -0.650 119.461 120.200 -0.149 0.000 2.047 325 E HA -0.213 4.137 4.350 0.001 0.000 0.191 325 E C 1.977 178.582 176.600 0.007 0.000 0.987 325 E CA 1.207 57.586 56.400 -0.035 0.000 0.799 325 E CB -0.176 29.566 29.700 0.070 0.000 0.752 325 E HN 0.337 nan 8.360 nan 0.000 0.449 326 H N 0.531 119.555 119.070 -0.077 0.000 2.319 326 H HA -0.144 4.413 4.556 0.000 0.000 0.297 326 H C 2.037 177.259 175.328 -0.177 0.000 1.097 326 H CA 2.220 58.193 56.048 -0.125 0.000 1.285 326 H CB -0.123 29.548 29.762 -0.150 0.000 1.368 326 H HN 0.131 nan 8.280 nan 0.000 0.495 327 V N -1.454 118.340 119.914 -0.200 0.000 2.591 327 V HA -0.076 4.044 4.120 0.001 0.000 0.249 327 V C 2.443 178.529 176.094 -0.013 0.000 1.053 327 V CA 1.474 63.656 62.300 -0.197 0.000 1.068 327 V CB -0.832 30.961 31.823 -0.050 0.000 0.689 327 V HN 0.376 nan 8.190 nan 0.000 0.462 328 L N -0.617 120.584 121.223 -0.037 0.000 2.046 328 L HA -0.115 4.226 4.340 0.001 0.000 0.208 328 L C 2.605 179.478 176.870 0.006 0.000 1.077 328 L CA 1.786 56.626 54.840 -0.002 0.000 0.747 328 L CB -0.574 41.474 42.059 -0.019 0.000 0.896 328 L HN 0.376 nan 8.230 nan 0.000 0.432 329 L N -0.482 120.717 121.223 -0.040 0.000 2.046 329 L HA -0.237 4.104 4.340 0.001 0.000 0.208 329 L C 2.484 179.320 176.870 -0.056 0.000 1.077 329 L CA 1.817 56.631 54.840 -0.043 0.000 0.747 329 L CB -0.359 41.661 42.059 -0.064 0.000 0.896 329 L HN 0.178 nan 8.230 nan 0.000 0.432 330 M N -1.359 118.157 119.600 -0.141 0.000 2.108 330 M HA -0.219 4.262 4.480 0.001 0.000 0.261 330 M C 2.236 178.600 176.300 0.106 0.000 1.066 330 M CA 1.877 57.108 55.300 -0.114 0.000 1.107 330 M CB -0.592 31.763 32.600 -0.409 0.000 1.356 330 M HN 0.430 nan 8.290 nan 0.000 0.406 331 A N 0.361 123.301 122.820 0.200 0.000 1.929 331 A HA -0.077 4.243 4.320 0.001 0.000 0.216 331 A C 2.026 179.659 177.584 0.082 0.000 1.176 331 A CA 1.224 53.359 52.037 0.163 0.000 0.628 331 A CB -0.761 18.281 19.000 0.068 0.000 0.816 331 A HN 0.445 nan 8.150 nan 0.000 0.444 332 I N -0.797 119.812 120.570 0.065 0.000 2.315 332 I HA -0.275 3.895 4.170 0.001 0.000 0.248 332 I C 2.663 178.811 176.117 0.051 0.000 1.117 332 I CA 1.105 62.440 61.300 0.058 0.000 1.404 332 I CB -0.365 37.671 38.000 0.060 0.000 1.071 332 I HN 0.568 nan 8.210 nan 0.000 0.419 333 C N 1.263 120.587 119.300 0.039 0.000 2.429 333 C HA -0.141 4.319 4.460 0.001 0.000 0.277 333 C C 2.733 177.750 174.990 0.046 0.000 1.262 333 C CA 0.784 59.819 59.018 0.028 0.000 1.733 333 C CB -0.838 26.907 27.740 0.008 0.000 2.010 333 C HN 0.416 nan 8.230 nan 0.000 0.483 334 I N 1.098 121.708 120.570 0.066 0.000 2.179 334 I HA -0.106 4.065 4.170 0.001 0.000 0.242 334 I C 1.183 177.378 176.117 0.129 0.000 1.088 334 I CA 1.313 62.666 61.300 0.090 0.000 1.357 334 I CB -0.290 37.753 38.000 0.070 0.000 1.051 334 I HN 0.126 nan 8.210 nan 0.000 0.409 335 V N 1.773 121.761 119.914 0.124 0.000 2.135 335 V HA 0.109 4.229 4.120 0.001 0.000 0.287 335 V C 0.093 176.234 176.094 0.079 0.000 1.607 335 V CA -0.010 62.367 62.300 0.129 0.000 1.585 335 V CB -0.948 30.955 31.823 0.134 0.000 1.470 335 V HN 0.157 nan 8.190 nan 0.000 0.513 336 S N 4.518 120.257 115.700 0.066 0.000 2.438 336 S HA 0.337 4.807 4.470 0.001 0.000 0.293 336 S C -1.231 173.389 174.600 0.033 0.000 1.141 336 S CA -0.903 57.323 58.200 0.043 0.000 1.080 336 S CB 1.652 64.871 63.200 0.032 0.000 0.978 336 S HN 0.440 nan 8.310 nan 0.000 0.479 337 P HA -0.058 nan 4.420 nan 0.000 0.233 337 P C 0.476 177.783 177.300 0.011 0.000 1.167 337 P CA 0.796 63.906 63.100 0.016 0.000 0.770 337 P CB 0.051 31.760 31.700 0.015 0.000 0.837 338 D N -1.385 119.022 120.400 0.012 0.000 2.328 338 D HA -0.010 4.630 4.640 0.001 0.000 0.221 338 D C 0.445 176.749 176.300 0.006 0.000 1.072 338 D CA -0.097 53.907 54.000 0.008 0.000 0.850 338 D CB -0.194 40.610 40.800 0.006 0.000 0.922 338 D HN -0.030 nan 8.370 nan 0.000 0.516 339 R N 2.269 122.775 120.500 0.010 0.000 2.537 339 R HA 0.220 4.560 4.340 0.001 0.000 0.280 339 R C -2.127 174.177 176.300 0.007 0.000 1.058 339 R CA -1.578 54.528 56.100 0.010 0.000 1.057 339 R CB -0.560 29.751 30.300 0.017 0.000 0.973 339 R HN 0.170 nan 8.270 nan 0.000 0.438 340 P HA -0.016 nan 4.420 nan 0.000 0.264 340 P C 0.650 177.954 177.300 0.006 0.000 1.193 340 P CA 0.594 63.696 63.100 0.005 0.000 0.763 340 P CB 0.510 32.213 31.700 0.005 0.000 0.810 341 G N 1.544 110.345 108.800 0.003 0.000 2.195 341 G HA2 -0.209 3.751 3.960 0.001 0.000 0.224 341 G HA3 -0.209 3.751 3.960 0.001 0.000 0.224 341 G C 0.018 174.916 174.900 -0.003 0.000 0.990 341 G CA -0.171 44.929 45.100 0.001 0.000 0.639 341 G HN 0.541 nan 8.290 nan 0.000 0.514 342 V N 2.238 122.150 119.914 -0.003 0.000 2.599 342 V HA 0.160 4.281 4.120 0.001 0.000 0.300 342 V C 1.536 177.622 176.094 -0.012 0.000 1.034 342 V CA 0.679 62.973 62.300 -0.010 0.000 1.115 342 V CB 1.531 33.351 31.823 -0.006 0.000 0.934 342 V HN 0.398 nan 8.190 nan 0.000 0.485 343 Q N 2.275 122.063 119.800 -0.019 0.000 2.141 343 Q HA 0.026 4.366 4.340 0.001 0.000 0.194 343 Q C 0.913 176.902 176.000 -0.020 0.000 0.975 343 Q CA 0.680 56.472 55.803 -0.019 0.000 0.834 343 Q CB -0.055 28.671 28.738 -0.021 0.000 0.916 343 Q HN 0.802 nan 8.270 nan 0.000 0.484 344 D N 0.754 121.138 120.400 -0.027 0.000 2.741 344 D HA 0.258 4.899 4.640 0.001 0.000 0.233 344 D C 0.570 176.857 176.300 -0.022 0.000 1.160 344 D CA -0.107 53.877 54.000 -0.026 0.000 1.003 344 D CB 0.309 41.088 40.800 -0.034 0.000 1.064 344 D HN 0.157 nan 8.370 nan 0.000 0.503 345 A N 2.799 125.610 122.820 -0.014 0.000 2.019 345 A HA -0.160 4.160 4.320 0.001 0.000 0.219 345 A C 2.160 179.741 177.584 -0.005 0.000 1.164 345 A CA 0.917 52.949 52.037 -0.008 0.000 0.644 345 A CB -0.084 18.913 19.000 -0.004 0.000 0.805 345 A HN 0.234 nan 8.150 nan 0.000 0.449 346 K N -0.617 119.779 120.400 -0.006 0.000 2.057 346 K HA -0.110 4.210 4.320 0.001 0.000 0.207 346 K C 1.874 178.472 176.600 -0.005 0.000 1.049 346 K CA 1.242 57.527 56.287 -0.004 0.000 0.931 346 K CB -0.769 31.728 32.500 -0.005 0.000 0.714 346 K HN 0.473 nan 8.250 nan 0.000 0.440 347 L N 1.075 122.291 121.223 -0.012 0.000 2.056 347 L HA -0.100 4.240 4.340 0.001 0.000 0.207 347 L C 2.127 178.990 176.870 -0.012 0.000 1.078 347 L CA 1.277 56.108 54.840 -0.015 0.000 0.749 347 L CB -0.450 41.593 42.059 -0.028 0.000 0.901 347 L HN -0.160 nan 8.230 nan 0.000 0.433 348 V N -0.061 119.844 119.914 -0.014 0.000 2.332 348 V HA -0.327 3.794 4.120 0.001 0.000 0.248 348 V C 2.596 178.699 176.094 0.016 0.000 1.055 348 V CA 2.080 64.379 62.300 -0.002 0.000 1.038 348 V CB -0.717 31.105 31.823 -0.002 0.000 0.651 348 V HN 0.614 nan 8.190 nan 0.000 0.450 349 E N 0.200 120.408 120.200 0.013 0.000 2.077 349 E HA -0.209 4.141 4.350 0.001 0.000 0.193 349 E C 2.217 178.830 176.600 0.021 0.000 0.989 349 E CA 1.287 57.699 56.400 0.020 0.000 0.800 349 E CB -0.240 29.470 29.700 0.016 0.000 0.746 349 E HN 0.570 nan 8.360 nan 0.000 0.452 350 A N 0.833 123.662 122.820 0.015 0.000 1.933 350 A HA -0.136 4.184 4.320 0.001 0.000 0.218 350 A C 2.112 179.709 177.584 0.021 0.000 1.175 350 A CA 1.183 53.229 52.037 0.015 0.000 0.628 350 A CB -0.522 18.483 19.000 0.008 0.000 0.814 350 A HN 0.330 nan 8.150 nan 0.000 0.444 351 I N -0.965 119.619 120.570 0.023 0.000 2.252 351 I HA -0.271 3.900 4.170 0.001 0.000 0.245 351 I C 2.784 178.926 176.117 0.042 0.000 1.102 351 I CA 1.581 62.901 61.300 0.033 0.000 1.385 351 I CB -0.383 37.641 38.000 0.040 0.000 1.064 351 I HN 0.462 nan 8.210 nan 0.000 0.414 352 Q N 0.826 120.653 119.800 0.045 0.000 2.084 352 Q HA -0.247 4.093 4.340 0.001 0.000 0.202 352 Q C 1.763 177.794 176.000 0.051 0.000 0.978 352 Q CA 1.815 57.650 55.803 0.052 0.000 0.844 352 Q CB 0.036 28.806 28.738 0.054 0.000 0.898 352 Q HN 0.440 nan 8.270 nan 0.000 0.426 353 D N -0.049 120.375 120.400 0.041 0.000 2.123 353 D HA -0.202 4.439 4.640 0.001 0.000 0.196 353 D C 1.853 178.171 176.300 0.029 0.000 0.992 353 D CA 1.151 55.173 54.000 0.036 0.000 0.833 353 D CB -0.232 40.583 40.800 0.025 0.000 0.954 353 D HN 0.230 nan 8.370 nan 0.000 0.455 354 R N 0.309 120.826 120.500 0.029 0.000 2.096 354 R HA -0.080 4.260 4.340 0.001 0.000 0.235 354 R C 2.337 178.656 176.300 0.032 0.000 1.127 354 R CA 0.833 56.950 56.100 0.028 0.000 0.968 354 R CB -0.158 30.160 30.300 0.029 0.000 0.861 354 R HN 0.188 nan 8.270 nan 0.000 0.440 355 L N -0.388 120.858 121.223 0.038 0.000 2.072 355 L HA -0.056 4.284 4.340 0.001 0.000 0.205 355 L C 2.459 179.364 176.870 0.058 0.000 1.079 355 L CA 1.067 55.932 54.840 0.042 0.000 0.752 355 L CB -0.377 41.708 42.059 0.043 0.000 0.906 355 L HN 0.136 nan 8.230 nan 0.000 0.436 356 S N 0.253 115.995 115.700 0.070 0.000 2.356 356 S HA -0.144 4.327 4.470 0.001 0.000 0.223 356 S C 1.792 176.391 174.600 -0.003 0.000 1.032 356 S CA 1.383 59.642 58.200 0.098 0.000 1.005 356 S CB -0.375 62.899 63.200 0.123 0.000 0.867 356 S HN 0.428 nan 8.310 nan 0.000 0.449 357 N N 1.179 119.868 118.700 -0.019 0.000 2.166 357 N HA -0.064 4.676 4.740 0.001 0.000 0.186 357 N C 1.771 177.270 175.510 -0.017 0.000 1.019 357 N CA 1.403 54.425 53.050 -0.047 0.000 0.856 357 N CB -0.912 37.561 38.487 -0.022 0.000 0.993 357 N HN 0.354 nan 8.380 nan 0.000 0.426 358 T N 1.678 116.244 114.554 0.020 0.000 2.746 358 T HA -0.094 4.257 4.350 0.001 0.000 0.267 358 T C 1.957 176.705 174.700 0.081 0.000 1.039 358 T CA 0.582 62.712 62.100 0.051 0.000 1.142 358 T CB -0.301 68.596 68.868 0.048 0.000 0.866 358 T HN 0.099 nan 8.240 nan 0.000 0.444 359 L N 1.234 122.498 121.223 0.069 0.000 2.017 359 L HA -0.076 4.264 4.340 0.001 0.000 0.208 359 L C 2.411 179.337 176.870 0.093 0.000 1.073 359 L CA 1.762 56.670 54.840 0.114 0.000 0.745 359 L CB -0.791 41.363 42.059 0.158 0.000 0.894 359 L HN 0.245 nan 8.230 nan 0.000 0.432 360 Q N -1.172 118.582 119.800 -0.076 0.000 2.050 360 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 360 Q C 1.991 177.956 176.000 -0.058 0.000 0.980 360 Q CA 2.270 57.957 55.803 -0.194 0.000 0.840 360 Q CB -0.394 28.095 28.738 -0.415 0.000 0.898 360 Q HN 0.554 nan 8.270 nan 0.000 0.424 361 T N 0.342 114.885 114.554 -0.018 0.000 2.746 361 T HA -0.203 4.147 4.350 0.001 0.000 0.267 361 T C 1.487 176.219 174.700 0.054 0.000 1.039 361 T CA 1.315 63.422 62.100 0.012 0.000 1.142 361 T CB -0.514 68.366 68.868 0.020 0.000 0.866 361 T HN 0.350 nan 8.240 nan 0.000 0.444 362 Y N 1.639 121.948 120.300 0.016 0.000 2.114 362 Y HA -0.189 4.361 4.550 0.001 0.000 0.282 362 Y C 2.044 177.982 175.900 0.062 0.000 1.165 362 Y CA 1.171 59.300 58.100 0.049 0.000 1.148 362 Y CB -0.488 38.011 38.460 0.065 0.000 0.972 362 Y HN 0.157 nan 8.280 nan 0.000 0.504 363 I N 0.061 120.717 120.570 0.144 0.000 2.163 363 I HA -0.351 3.819 4.170 0.001 0.000 0.243 363 I C 2.490 178.594 176.117 -0.023 0.000 1.085 363 I CA 1.664 63.004 61.300 0.065 0.000 1.347 363 I CB -0.409 37.633 38.000 0.070 0.000 1.044 363 I HN 0.184 nan 8.210 nan 0.000 0.408 364 R N -0.333 120.150 120.500 -0.029 0.000 2.115 364 R HA -0.096 4.244 4.340 0.001 0.000 0.230 364 R C 2.227 178.498 176.300 -0.049 0.000 1.111 364 R CA 1.518 57.599 56.100 -0.032 0.000 0.976 364 R CB -0.429 29.853 30.300 -0.029 0.000 0.870 364 R HN 0.431 nan 8.270 nan 0.000 0.445 365 C N -0.606 118.641 119.300 -0.088 0.000 2.551 365 C HA 0.221 4.681 4.460 0.001 0.000 0.277 365 C C 1.965 176.863 174.990 -0.153 0.000 1.349 365 C CA -0.070 58.889 59.018 -0.099 0.000 1.750 365 C CB -0.162 27.529 27.740 -0.082 0.000 2.058 365 C HN 0.373 nan 8.230 nan 0.000 0.518 366 R N -0.930 119.394 120.500 -0.293 0.000 2.521 366 R HA 0.164 4.504 4.340 0.001 0.000 0.289 366 R C -0.200 175.986 176.300 -0.189 0.000 0.936 366 R CA 0.016 55.902 56.100 -0.357 0.000 1.089 366 R CB -0.191 29.635 30.300 -0.790 0.000 1.348 366 R HN 0.587 nan 8.270 nan 0.000 0.536 367 H N 2.448 121.396 119.070 -0.204 0.000 2.661 367 H HA 0.307 4.863 4.556 0.000 0.000 0.290 367 H C -2.373 172.941 175.328 -0.022 0.000 1.082 367 H CA -1.903 54.099 56.048 -0.077 0.000 1.234 367 H CB 1.400 31.056 29.762 -0.176 0.000 1.387 367 H HN -0.172 nan 8.280 nan 0.000 0.476 368 P HA 0.092 nan 4.420 nan 0.000 0.276 368 P C -2.605 174.799 177.300 0.173 0.000 1.230 368 P CA -1.382 61.795 63.100 0.130 0.000 0.776 368 P CB 0.536 32.282 31.700 0.076 0.000 0.888 369 P HA 0.034 nan 4.420 nan 0.000 0.268 369 P C -1.588 175.757 177.300 0.075 0.000 1.208 369 P CA -0.800 62.350 63.100 0.083 0.000 0.777 369 P CB -0.270 31.460 31.700 0.050 0.000 0.875 370 P HA 0.003 nan 4.420 nan 0.000 0.235 370 P C 1.671 179.024 177.300 0.088 0.000 1.177 370 P CA 0.748 63.881 63.100 0.055 0.000 0.785 370 P CB -0.394 31.317 31.700 0.018 0.000 0.885 371 G N 1.791 110.667 108.800 0.127 0.000 2.503 371 G HA2 -0.305 3.655 3.960 0.001 0.000 0.221 371 G HA3 -0.305 3.655 3.960 0.001 0.000 0.221 371 G C 1.633 176.467 174.900 -0.110 0.000 1.131 371 G CA 1.383 46.561 45.100 0.130 0.000 0.756 371 G HN 0.494 nan 8.290 nan 0.000 0.572 372 S N -0.264 115.369 115.700 -0.113 0.000 2.603 372 S HA -0.007 4.464 4.470 0.001 0.000 0.229 372 S C 1.036 175.586 174.600 -0.082 0.000 0.972 372 S CA 0.085 58.136 58.200 -0.249 0.000 0.935 372 S CB -0.296 62.856 63.200 -0.081 0.000 0.769 372 S HN 0.519 nan 8.310 nan 0.000 0.536 373 H N 2.699 121.716 119.070 -0.088 0.000 3.184 373 H HA 0.153 4.709 4.556 0.000 0.000 0.274 373 H C 0.543 175.843 175.328 -0.048 0.000 0.962 373 H CA 0.882 56.901 56.048 -0.048 0.000 1.441 373 H CB -0.653 29.092 29.762 -0.029 0.000 1.518 373 H HN 0.405 nan 8.280 nan 0.000 0.539 374 Q N 2.481 122.051 119.800 -0.382 0.000 2.461 374 Q HA -0.251 4.089 4.340 0.001 0.000 0.273 374 Q C 0.969 176.862 176.000 -0.179 0.000 1.163 374 Q CA 0.574 56.185 55.803 -0.320 0.000 0.929 374 Q CB -0.915 27.518 28.738 -0.507 0.000 1.334 374 Q HN 0.689 nan 8.270 nan 0.000 0.499 375 L N -0.895 120.252 121.223 -0.127 0.000 2.093 375 L HA -0.130 4.211 4.340 0.001 0.000 0.208 375 L C 1.735 178.581 176.870 -0.041 0.000 1.085 375 L CA 2.307 57.075 54.840 -0.120 0.000 0.755 375 L CB -0.444 41.485 42.059 -0.216 0.000 0.904 375 L HN 0.492 nan 8.230 nan 0.000 0.435 376 Y N 0.461 120.702 120.300 -0.098 0.000 2.097 376 Y HA -0.255 4.296 4.550 0.000 0.000 0.282 376 Y C 2.396 178.264 175.900 -0.054 0.000 1.152 376 Y CA 1.998 60.063 58.100 -0.058 0.000 1.136 376 Y CB -0.714 37.722 38.460 -0.039 0.000 0.975 376 Y HN 0.239 nan 8.280 nan 0.000 0.498 377 A N 0.101 122.842 122.820 -0.131 0.000 1.969 377 A HA -0.157 4.163 4.320 0.001 0.000 0.218 377 A C 2.188 179.654 177.584 -0.198 0.000 1.169 377 A CA 1.735 53.652 52.037 -0.201 0.000 0.635 377 A CB -0.517 18.438 19.000 -0.075 0.000 0.810 377 A HN 0.540 nan 8.150 nan 0.000 0.445 378 K N -0.922 119.383 120.400 -0.158 0.000 2.155 378 K HA 0.020 4.341 4.320 0.001 0.000 0.203 378 K C 1.932 178.448 176.600 -0.139 0.000 1.052 378 K CA 1.398 57.606 56.287 -0.132 0.000 0.948 378 K CB -0.221 32.210 32.500 -0.114 0.000 0.728 378 K HN 0.514 nan 8.250 nan 0.000 0.448 379 M N 0.348 119.846 119.600 -0.170 0.000 2.200 379 M HA -0.096 4.385 4.480 0.001 0.000 0.265 379 M C 1.805 177.994 176.300 -0.184 0.000 1.066 379 M CA 1.027 56.235 55.300 -0.153 0.000 1.127 379 M CB -0.071 32.455 32.600 -0.123 0.000 1.379 379 M HN 0.038 nan 8.290 nan 0.000 0.420 380 I N 0.324 120.702 120.570 -0.319 0.000 2.394 380 I HA -0.216 3.954 4.170 0.001 0.000 0.251 380 I C 2.451 178.482 176.117 -0.143 0.000 1.136 380 I CA 1.448 62.576 61.300 -0.285 0.000 1.425 380 I CB -1.312 36.417 38.000 -0.451 0.000 1.079 380 I HN 0.334 nan 8.210 nan 0.000 0.425 381 Q N 1.543 121.270 119.800 -0.122 0.000 2.124 381 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 381 Q C 2.053 178.053 176.000 0.000 0.000 0.977 381 Q CA 1.642 57.410 55.803 -0.058 0.000 0.850 381 Q CB -0.057 28.646 28.738 -0.058 0.000 0.901 381 Q HN 0.177 nan 8.270 nan 0.000 0.429 382 K N 0.184 120.592 120.400 0.013 0.000 2.103 382 K HA -0.092 4.228 4.320 0.001 0.000 0.207 382 K C 2.072 178.781 176.600 0.183 0.000 1.048 382 K CA 1.099 57.480 56.287 0.158 0.000 0.930 382 K CB -0.559 31.999 32.500 0.096 0.000 0.716 382 K HN 0.342 nan 8.250 nan 0.000 0.444 383 L N 0.405 121.663 121.223 0.059 0.000 2.083 383 L HA -0.177 4.163 4.340 0.001 0.000 0.209 383 L C 2.519 179.388 176.870 -0.001 0.000 1.083 383 L CA 1.186 56.037 54.840 0.019 0.000 0.752 383 L CB -0.661 41.389 42.059 -0.015 0.000 0.899 383 L HN 0.107 nan 8.230 nan 0.000 0.433 384 A N 0.079 122.899 122.820 -0.001 0.000 1.877 384 A HA -0.218 4.102 4.320 0.001 0.000 0.216 384 A C 1.917 179.498 177.584 -0.005 0.000 1.186 384 A CA 1.912 53.945 52.037 -0.007 0.000 0.620 384 A CB -0.481 18.513 19.000 -0.009 0.000 0.822 384 A HN 0.343 nan 8.150 nan 0.000 0.443 385 D N 0.161 120.582 120.400 0.034 0.000 2.117 385 D HA -0.121 4.519 4.640 0.001 0.000 0.197 385 D C 1.883 178.126 176.300 -0.095 0.000 0.987 385 D CA 1.028 55.048 54.000 0.034 0.000 0.829 385 D CB -0.427 40.498 40.800 0.208 0.000 0.961 385 D HN 0.444 nan 8.370 nan 0.000 0.460 386 L N 0.637 121.771 121.223 -0.149 0.000 2.127 386 L HA -0.150 4.191 4.340 0.001 0.000 0.211 386 L C 2.479 179.245 176.870 -0.174 0.000 1.089 386 L CA 0.868 55.536 54.840 -0.286 0.000 0.757 386 L CB -0.195 41.721 42.059 -0.240 0.000 0.899 386 L HN -0.062 nan 8.230 nan 0.000 0.434 387 R N -0.471 119.970 120.500 -0.099 0.000 2.096 387 R HA -0.091 4.249 4.340 0.001 0.000 0.235 387 R C 2.389 178.645 176.300 -0.073 0.000 1.127 387 R CA 1.418 57.474 56.100 -0.073 0.000 0.968 387 R CB -0.980 29.294 30.300 -0.044 0.000 0.861 387 R HN 0.323 nan 8.270 nan 0.000 0.440 388 S N 1.336 116.993 115.700 -0.072 0.000 2.371 388 S HA 0.007 4.477 4.470 0.001 0.000 0.224 388 S C 2.159 176.715 174.600 -0.074 0.000 1.029 388 S CA 0.756 58.922 58.200 -0.058 0.000 0.978 388 S CB -0.167 63.008 63.200 -0.041 0.000 0.833 388 S HN 0.173 nan 8.310 nan 0.000 0.466 389 L N 1.998 123.149 121.223 -0.120 0.000 2.046 389 L HA -0.153 4.187 4.340 0.001 0.000 0.208 389 L C 2.558 179.355 176.870 -0.121 0.000 1.077 389 L CA 1.059 55.812 54.840 -0.144 0.000 0.747 389 L CB -0.710 41.190 42.059 -0.265 0.000 0.896 389 L HN 0.300 nan 8.230 nan 0.000 0.432 390 N N 0.276 118.895 118.700 -0.135 0.000 2.069 390 N HA -0.224 4.516 4.740 0.001 0.000 0.191 390 N C 1.739 177.215 175.510 -0.057 0.000 1.031 390 N CA 1.624 54.607 53.050 -0.111 0.000 0.852 390 N CB -0.009 38.413 38.487 -0.109 0.000 1.018 390 N HN 0.315 nan 8.380 nan 0.000 0.423 391 E N 0.248 120.418 120.200 -0.051 0.000 2.077 391 E HA -0.198 4.152 4.350 0.001 0.000 0.193 391 E C 1.727 178.310 176.600 -0.028 0.000 0.989 391 E CA 0.953 57.332 56.400 -0.035 0.000 0.800 391 E CB -0.190 29.491 29.700 -0.031 0.000 0.746 391 E HN 0.479 nan 8.360 nan 0.000 0.452 392 E N 0.677 120.861 120.200 -0.026 0.000 2.072 392 E HA -0.181 4.169 4.350 0.001 0.000 0.191 392 E C 2.073 178.666 176.600 -0.012 0.000 0.985 392 E CA 1.111 57.502 56.400 -0.016 0.000 0.801 392 E CB -0.359 29.334 29.700 -0.011 0.000 0.750 392 E HN 0.337 nan 8.360 nan 0.000 0.452 393 H N -0.222 118.790 119.070 -0.098 0.000 2.319 393 H HA -0.128 4.428 4.556 0.001 0.000 0.299 393 H C 2.053 177.358 175.328 -0.038 0.000 1.092 393 H CA 1.934 57.909 56.048 -0.120 0.000 1.302 393 H CB -0.264 29.331 29.762 -0.277 0.000 1.373 393 H HN 0.306 nan 8.280 nan 0.000 0.497 394 S N 0.051 115.679 115.700 -0.120 0.000 2.368 394 S HA -0.142 4.329 4.470 0.001 0.000 0.225 394 S C 2.232 176.805 174.600 -0.046 0.000 1.030 394 S CA 1.502 59.644 58.200 -0.098 0.000 0.999 394 S CB -0.175 63.002 63.200 -0.038 0.000 0.844 394 S HN 0.435 nan 8.310 nan 0.000 0.459 395 K N 0.325 120.698 120.400 -0.045 0.000 2.009 395 K HA -0.141 4.179 4.320 0.001 0.000 0.210 395 K C 2.635 179.207 176.600 -0.046 0.000 1.049 395 K CA 2.060 58.325 56.287 -0.036 0.000 0.929 395 K CB -0.224 32.259 32.500 -0.030 0.000 0.714 395 K HN 0.576 nan 8.250 nan 0.000 0.440 396 Q N -0.925 118.850 119.800 -0.042 0.000 2.123 396 Q HA -0.190 4.150 4.340 0.001 0.000 0.199 396 Q C 1.943 177.877 176.000 -0.111 0.000 0.966 396 Q CA 1.322 57.099 55.803 -0.042 0.000 0.845 396 Q CB -0.217 28.577 28.738 0.094 0.000 0.907 396 Q HN 0.398 nan 8.270 nan 0.000 0.439 397 Y N 1.770 121.915 120.300 -0.259 0.000 2.165 397 Y HA -0.242 4.308 4.550 0.001 0.000 0.286 397 Y C 2.387 178.222 175.900 -0.109 0.000 1.155 397 Y CA 1.629 59.580 58.100 -0.247 0.000 1.164 397 Y CB -0.045 38.173 38.460 -0.403 0.000 0.978 397 Y HN -0.108 nan 8.280 nan 0.000 0.513 398 R N -0.410 120.043 120.500 -0.079 0.000 2.105 398 R HA -0.180 4.160 4.340 0.001 0.000 0.239 398 R C 2.723 178.947 176.300 -0.128 0.000 1.135 398 R CA 1.600 57.648 56.100 -0.086 0.000 0.967 398 R CB -0.483 29.808 30.300 -0.014 0.000 0.861 398 R HN 0.462 nan 8.270 nan 0.000 0.442 399 S N 0.257 115.881 115.700 -0.126 0.000 2.377 399 S HA -0.092 4.379 4.470 0.001 0.000 0.223 399 S C 1.989 176.533 174.600 -0.093 0.000 1.030 399 S CA 0.766 58.911 58.200 -0.092 0.000 0.970 399 S CB -0.218 62.930 63.200 -0.088 0.000 0.830 399 S HN 0.430 nan 8.310 nan 0.000 0.473 400 L N 1.849 122.957 121.223 -0.192 0.000 2.012 400 L HA -0.090 4.250 4.340 0.001 0.000 0.210 400 L C 2.507 179.246 176.870 -0.219 0.000 1.073 400 L CA 2.064 56.770 54.840 -0.222 0.000 0.748 400 L CB -0.569 41.301 42.059 -0.315 0.000 0.891 400 L HN 0.638 nan 8.230 nan 0.000 0.431 401 S N -1.735 113.757 115.700 -0.346 0.000 2.558 401 S HA -0.120 4.350 4.470 0.001 0.000 0.217 401 S C 1.779 176.315 174.600 -0.106 0.000 0.975 401 S CA 0.053 58.064 58.200 -0.315 0.000 0.912 401 S CB -0.681 62.139 63.200 -0.632 0.000 0.776 401 S HN 0.534 nan 8.310 nan 0.000 0.526 402 F N 2.809 122.648 119.950 -0.186 0.000 2.234 402 F HA 0.110 4.637 4.527 0.001 0.000 0.299 402 F C 1.768 177.514 175.800 -0.090 0.000 1.087 402 F CA 1.004 58.936 58.000 -0.113 0.000 1.340 402 F CB -0.599 38.345 39.000 -0.094 0.000 1.031 402 F HN 0.456 nan 8.300 nan 0.000 0.500 403 Q N 1.849 121.583 119.800 -0.110 0.000 2.286 403 Q HA 0.140 4.480 4.340 0.001 0.000 0.265 403 Q C -2.185 173.717 176.000 -0.163 0.000 1.080 403 Q CA -1.360 54.343 55.803 -0.168 0.000 0.906 403 Q CB -0.485 28.205 28.738 -0.080 0.000 1.227 403 Q HN 0.178 nan 8.270 nan 0.000 0.409 404 P HA -0.230 nan 4.420 nan 0.000 0.219 404 P C 1.158 178.402 177.300 -0.093 0.000 1.146 404 P CA 1.387 64.404 63.100 -0.139 0.000 0.808 404 P CB 0.448 32.061 31.700 -0.145 0.000 0.779 405 E N -0.492 119.658 120.200 -0.084 0.000 2.204 405 E HA -0.167 4.184 4.350 0.001 0.000 0.194 405 E C 1.139 177.708 176.600 -0.053 0.000 0.989 405 E CA 1.175 57.539 56.400 -0.059 0.000 0.824 405 E CB -0.901 28.769 29.700 -0.050 0.000 0.756 405 E HN 0.212 nan 8.360 nan 0.000 0.477 406 N N 0.999 119.659 118.700 -0.065 0.000 2.251 406 N HA -0.034 4.706 4.740 0.001 0.000 0.181 406 N C 1.883 177.358 175.510 -0.059 0.000 1.019 406 N CA 1.163 54.175 53.050 -0.063 0.000 0.862 406 N CB -0.512 37.923 38.487 -0.086 0.000 0.992 406 N HN 0.075 nan 8.380 nan 0.000 0.429 407 S N 0.803 116.459 115.700 -0.073 0.000 2.387 407 S HA -0.027 4.443 4.470 0.001 0.000 0.230 407 S C 1.888 176.470 174.600 -0.030 0.000 1.035 407 S CA 0.915 59.083 58.200 -0.055 0.000 1.014 407 S CB -0.158 63.001 63.200 -0.068 0.000 0.836 407 S HN 0.266 nan 8.310 nan 0.000 0.466 408 M N 0.440 120.018 119.600 -0.036 0.000 2.267 408 M HA -0.093 4.387 4.480 0.001 0.000 0.263 408 M C 1.367 177.657 176.300 -0.017 0.000 1.063 408 M CA 1.165 56.450 55.300 -0.026 0.000 1.090 408 M CB -0.108 32.475 32.600 -0.028 0.000 1.392 408 M HN 0.050 nan 8.290 nan 0.000 0.422 409 K N 0.195 120.585 120.400 -0.016 0.000 2.444 409 K HA 0.248 4.568 4.320 0.001 0.000 0.193 409 K C 0.673 177.269 176.600 -0.006 0.000 1.024 409 K CA 0.285 56.566 56.287 -0.009 0.000 1.077 409 K CB -0.125 32.370 32.500 -0.008 0.000 0.833 409 K HN 0.351 nan 8.250 nan 0.000 0.517 410 L N 0.621 121.845 121.223 0.002 0.000 2.567 410 L HA 0.195 4.536 4.340 0.001 0.000 0.238 410 L C 1.022 177.885 176.870 -0.011 0.000 1.168 410 L CA -0.569 54.280 54.840 0.016 0.000 0.817 410 L CB 0.371 42.473 42.059 0.071 0.000 1.409 410 L HN 0.001 nan 8.230 nan 0.000 0.502 411 T N -4.222 110.316 114.554 -0.027 0.000 2.952 411 T HA 0.371 4.722 4.350 0.001 0.000 0.286 411 T C -2.170 172.507 174.700 -0.039 0.000 1.024 411 T CA -1.900 60.172 62.100 -0.047 0.000 1.029 411 T CB 1.767 70.585 68.868 -0.084 0.000 1.094 411 T HN 0.242 nan 8.240 nan 0.000 0.515 412 P HA -0.049 nan 4.420 nan 0.000 0.215 412 P C 1.611 178.876 177.300 -0.058 0.000 1.153 412 P CA 0.338 63.417 63.100 -0.034 0.000 0.853 412 P CB 0.002 31.684 31.700 -0.029 0.000 0.788 413 L N -0.693 120.477 121.223 -0.089 0.000 2.056 413 L HA -0.104 4.236 4.340 0.001 0.000 0.207 413 L C 2.182 178.922 176.870 -0.217 0.000 1.078 413 L CA 1.698 56.457 54.840 -0.135 0.000 0.749 413 L CB -1.119 40.855 42.059 -0.142 0.000 0.901 413 L HN -0.204 nan 8.230 nan 0.000 0.433 414 V N -0.355 119.420 119.914 -0.232 0.000 2.332 414 V HA -0.313 3.808 4.120 0.001 0.000 0.248 414 V C 2.540 178.531 176.094 -0.172 0.000 1.055 414 V CA 2.013 64.107 62.300 -0.342 0.000 1.038 414 V CB -0.527 31.191 31.823 -0.175 0.000 0.651 414 V HN 0.425 nan 8.190 nan 0.000 0.450 415 L N -0.423 120.789 121.223 -0.019 0.000 2.056 415 L HA -0.175 4.165 4.340 0.001 0.000 0.207 415 L C 2.601 179.497 176.870 0.044 0.000 1.078 415 L CA 1.807 56.700 54.840 0.088 0.000 0.749 415 L CB -0.503 41.598 42.059 0.070 0.000 0.901 415 L HN 0.414 nan 8.230 nan 0.000 0.433 416 E N -0.027 120.158 120.200 -0.025 0.000 2.072 416 E HA -0.183 4.168 4.350 0.001 0.000 0.191 416 E C 2.160 178.733 176.600 -0.045 0.000 0.985 416 E CA 1.450 57.833 56.400 -0.027 0.000 0.801 416 E CB 0.221 29.895 29.700 -0.044 0.000 0.750 416 E HN 0.266 nan 8.360 nan 0.000 0.452 417 V N 0.093 119.921 119.914 -0.144 0.000 2.346 417 V HA -0.147 3.974 4.120 0.001 0.000 0.244 417 V C 1.970 178.058 176.094 -0.011 0.000 1.037 417 V CA 1.469 63.673 62.300 -0.159 0.000 1.029 417 V CB -0.466 31.152 31.823 -0.341 0.000 0.663 417 V HN 0.301 nan 8.190 nan 0.000 0.454 418 F N 0.154 119.998 119.950 -0.177 0.000 2.473 418 F HA 0.479 5.006 4.527 0.001 0.000 0.294 418 F C 1.253 176.962 175.800 -0.152 0.000 1.103 418 F CA 0.544 58.328 58.000 -0.359 0.000 1.442 418 F CB 0.476 38.895 39.000 -0.967 0.000 1.097 418 F HN 0.386 nan 8.300 nan 0.000 0.547 419 G N 0.195 109.129 108.800 0.222 0.000 2.317 419 G HA2 0.179 4.139 3.960 0.001 0.000 0.445 419 G HA3 0.179 4.139 3.960 0.001 0.000 0.445 419 G C -1.352 173.728 174.900 0.299 0.000 1.486 419 G CA -0.979 44.286 45.100 0.276 0.000 0.991 419 G HN 0.122 nan 8.290 nan 0.000 0.660 420 N N 0.000 118.807 118.700 0.179 0.000 1.763 420 N HA 0.000 4.740 4.740 0.001 0.000 0.220 420 N CA 0.000 53.124 53.050 0.123 0.000 0.885 420 N CB 0.000 38.556 38.487 0.116 0.000 1.341 420 N HN 0.000 nan 8.380 nan 0.000 0.667