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 1px2_1_B DATA FIRST_RESID 113 DATA SEQUENCE ARVLLVIDEP HTDWAKYFKG KKIHGEIDIK VEQAEFSDLN LVAHANGGFS DATA SEQUENCE VDMEVLRNGV KVVRSLKPDF VLIRQHAFSM ARNGDYRSLV IGLQYAGIPS DATA SEQUENCE VNSLHSVYNF CDKPWVFAQM VRLHKKLGTE EFPLIDQTFY PNHKEMLSST DATA SEQUENCE TYPVVVKMGH AHSGMGKVKV DNQHDFQDIA SVVALTKTYA TAEPFIDAKY DATA SEQUENCE DVRVQKIGQN YKAYMRTXXX XXWKTXXXXX XLEQIAMSDR YKLWVDTCSE DATA SEQUENCE IFGGLDICAV EALHGKDGRD HIIEVVGSSM PLIGDHQDED KQLIVELVVN DATA SEQUENCE KMTQA 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 113 A HA 0.000 nan 4.320 nan 0.000 0.244 113 A C 0.000 177.591 177.584 0.011 0.000 1.274 113 A CA 0.000 52.045 52.037 0.013 0.000 0.836 113 A CB 0.000 19.006 19.000 0.009 0.000 0.831 114 R N 1.075 121.580 120.500 0.008 0.000 2.389 114 R HA 0.421 4.759 4.340 -0.003 0.000 0.295 114 R C -0.341 175.954 176.300 -0.008 0.000 1.075 114 R CA -0.338 55.767 56.100 0.008 0.000 1.005 114 R CB 0.794 31.093 30.300 -0.001 0.000 0.987 114 R HN 0.474 nan 8.270 nan 0.000 0.452 115 V N 5.032 124.952 119.914 0.009 0.000 2.383 115 V HA 0.203 4.322 4.120 -0.003 0.000 0.275 115 V C -0.060 176.031 176.094 -0.005 0.000 1.036 115 V CA -0.821 61.476 62.300 -0.005 0.000 0.889 115 V CB 1.290 33.119 31.823 0.010 0.000 0.985 115 V HN 0.466 nan 8.190 nan 0.000 0.459 116 L N 6.880 128.059 121.223 -0.075 0.000 2.287 116 L HA 0.646 4.984 4.340 -0.003 0.000 0.287 116 L C -0.772 176.031 176.870 -0.111 0.000 1.022 116 L CA -0.308 54.467 54.840 -0.108 0.000 0.814 116 L CB 1.386 43.251 42.059 -0.324 0.000 1.217 116 L HN 0.617 nan 8.230 nan 0.000 0.420 117 L N 6.628 127.812 121.223 -0.065 0.000 2.264 117 L HA 0.617 4.955 4.340 -0.003 0.000 0.289 117 L C -1.039 175.740 176.870 -0.151 0.000 1.044 117 L CA -0.054 54.733 54.840 -0.088 0.000 0.807 117 L CB 1.487 43.512 42.059 -0.056 0.000 1.192 117 L HN 0.434 nan 8.230 nan 0.000 0.425 118 V N 7.114 126.915 119.914 -0.188 0.000 2.384 118 V HA 0.404 4.522 4.120 -0.003 0.000 0.287 118 V C 0.192 176.131 176.094 -0.258 0.000 1.020 118 V CA -0.416 61.714 62.300 -0.285 0.000 0.850 118 V CB 1.407 32.997 31.823 -0.389 0.000 0.987 118 V HN 0.603 nan 8.190 nan 0.000 0.436 119 I N 4.922 125.295 120.570 -0.328 0.000 2.287 119 I HA 0.503 4.671 4.170 -0.003 0.000 0.290 119 I C -0.417 175.510 176.117 -0.316 0.000 1.069 119 I CA 0.327 61.381 61.300 -0.410 0.000 1.237 119 I CB 0.731 38.290 38.000 -0.735 0.000 1.418 119 I HN 0.601 nan 8.210 nan 0.000 0.481 120 D N 4.636 124.930 120.400 -0.177 0.000 2.639 120 D HA 0.188 4.826 4.640 -0.003 0.000 0.271 120 D C -0.861 175.433 176.300 -0.009 0.000 1.254 120 D CA -0.530 53.440 54.000 -0.050 0.000 0.810 120 D CB 1.666 42.533 40.800 0.111 0.000 1.351 120 D HN 0.530 nan 8.370 nan 0.000 0.427 121 E N 0.622 120.815 120.200 -0.012 0.000 2.392 121 E HA 0.268 4.617 4.350 -0.003 0.000 0.256 121 E C -1.700 174.916 176.600 0.028 0.000 1.145 121 E CA -1.141 55.226 56.400 -0.055 0.000 0.929 121 E CB 0.967 30.533 29.700 -0.223 0.000 0.998 121 E HN 0.173 nan 8.360 nan 0.000 0.442 122 P HA -0.180 nan 4.420 nan 0.000 0.226 122 P C 0.722 178.145 177.300 0.206 0.000 1.153 122 P CA 1.349 64.532 63.100 0.138 0.000 0.777 122 P CB -0.130 31.648 31.700 0.131 0.000 0.794 123 H N -0.249 118.842 119.070 0.035 0.000 2.394 123 H HA -0.049 4.506 4.556 -0.003 0.000 0.297 123 H C 0.215 175.528 175.328 -0.025 0.000 1.113 123 H CA 0.561 56.614 56.048 0.008 0.000 1.277 123 H CB -0.224 29.542 29.762 0.007 0.000 1.370 123 H HN 0.140 nan 8.280 nan 0.000 0.506 124 T N 1.133 115.732 114.554 0.076 0.000 2.767 124 T HA 0.029 4.377 4.350 -0.003 0.000 0.284 124 T C -0.180 174.444 174.700 -0.125 0.000 0.973 124 T CA -0.647 61.364 62.100 -0.148 0.000 0.996 124 T CB 1.559 70.146 68.868 -0.468 0.000 0.927 124 T HN 0.147 nan 8.240 nan 0.000 0.456 125 D N 2.406 122.772 120.400 -0.057 0.000 2.517 125 D HA 0.124 4.762 4.640 -0.003 0.000 0.220 125 D C 0.306 176.690 176.300 0.140 0.000 1.158 125 D CA -0.666 53.370 54.000 0.060 0.000 0.992 125 D CB 0.070 40.898 40.800 0.048 0.000 1.058 125 D HN 0.610 nan 8.370 nan 0.000 0.516 126 W N 2.507 123.953 121.300 0.244 0.000 2.392 126 W HA -0.111 4.547 4.660 -0.003 0.000 0.279 126 W C 2.332 179.087 176.519 0.393 0.000 1.225 126 W CA 0.697 58.245 57.345 0.339 0.000 1.233 126 W CB -0.049 29.584 29.460 0.288 0.000 1.122 126 W HN 0.489 nan 8.180 nan 0.000 0.561 127 A N 0.728 123.802 122.820 0.423 0.000 1.902 127 A HA -0.251 4.068 4.320 -0.003 0.000 0.217 127 A C 2.014 179.744 177.584 0.243 0.000 1.181 127 A CA 1.971 54.185 52.037 0.296 0.000 0.623 127 A CB -0.850 18.254 19.000 0.172 0.000 0.818 127 A HN 0.341 nan 8.150 nan 0.000 0.443 128 K N -1.950 118.541 120.400 0.152 0.000 2.148 128 K HA -0.162 4.157 4.320 -0.003 0.000 0.204 128 K C 1.574 178.141 176.600 -0.055 0.000 1.050 128 K CA 1.515 57.806 56.287 0.007 0.000 0.942 128 K CB -0.304 32.136 32.500 -0.101 0.000 0.724 128 K HN 0.514 nan 8.250 nan 0.000 0.446 129 Y N -0.798 119.525 120.300 0.038 0.000 2.475 129 Y HA 0.004 4.552 4.550 -0.003 0.000 0.289 129 Y C 1.175 177.025 175.900 -0.083 0.000 1.121 129 Y CA 0.784 58.848 58.100 -0.061 0.000 1.257 129 Y CB 0.257 38.618 38.460 -0.164 0.000 1.026 129 Y HN -0.002 nan 8.280 nan 0.000 0.555 130 F N -0.031 120.062 119.950 0.239 0.000 2.695 130 F HA 0.170 4.696 4.527 -0.003 0.000 0.303 130 F C 1.026 176.876 175.800 0.083 0.000 1.091 130 F CA -0.283 57.813 58.000 0.160 0.000 1.300 130 F CB 0.049 39.144 39.000 0.159 0.000 1.071 130 F HN -0.338 nan 8.300 nan 0.000 0.578 131 K N 0.483 121.001 120.400 0.197 0.000 2.453 131 K HA 0.261 4.579 4.320 -0.003 0.000 0.280 131 K C 1.243 177.888 176.600 0.074 0.000 1.045 131 K CA 1.135 57.488 56.287 0.109 0.000 1.059 131 K CB -0.109 32.420 32.500 0.048 0.000 0.901 131 K HN 0.412 nan 8.250 nan 0.000 0.475 132 G N 3.253 112.097 108.800 0.073 0.000 2.217 132 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.246 132 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.246 132 G C -0.292 174.644 174.900 0.060 0.000 0.990 132 G CA -0.180 44.951 45.100 0.051 0.000 0.627 132 G HN 0.539 nan 8.290 nan 0.000 0.522 133 K N 1.561 122.018 120.400 0.095 0.000 2.350 133 K HA 0.449 4.767 4.320 -0.003 0.000 0.279 133 K C 0.525 177.173 176.600 0.080 0.000 1.027 133 K CA 0.380 56.725 56.287 0.097 0.000 0.969 133 K CB 0.932 33.534 32.500 0.170 0.000 0.954 133 K HN 0.640 nan 8.250 nan 0.000 0.474 134 K N 2.353 122.781 120.400 0.047 0.000 2.443 134 K HA 0.523 4.841 4.320 -0.003 0.000 0.251 134 K C -0.156 176.443 176.600 -0.002 0.000 0.972 134 K CA -0.858 55.447 56.287 0.030 0.000 0.833 134 K CB 1.667 34.187 32.500 0.034 0.000 1.317 134 K HN 0.327 nan 8.250 nan 0.000 0.441 135 I N 3.247 123.806 120.570 -0.019 0.000 2.304 135 I HA 0.127 4.296 4.170 -0.003 0.000 0.291 135 I C -0.104 175.996 176.117 -0.027 0.000 1.018 135 I CA -0.351 60.887 61.300 -0.103 0.000 1.260 135 I CB 0.117 38.054 38.000 -0.105 0.000 1.390 135 I HN 0.705 nan 8.210 nan 0.000 0.475 136 H N 4.261 123.336 119.070 0.008 0.000 2.886 136 H HA -0.146 4.408 4.556 -0.003 0.000 0.294 136 H C 1.419 176.753 175.328 0.010 0.000 1.246 136 H CA 0.716 56.769 56.048 0.009 0.000 1.142 136 H CB -1.507 28.259 29.762 0.008 0.000 1.358 136 H HN 1.089 nan 8.280 nan 0.000 0.406 137 G N 0.389 109.242 108.800 0.087 0.000 2.256 137 G HA2 -0.398 3.561 3.960 -0.003 0.000 0.279 137 G HA3 -0.398 3.561 3.960 -0.003 0.000 0.279 137 G C 0.994 175.930 174.900 0.060 0.000 0.998 137 G CA 2.047 47.184 45.100 0.062 0.000 0.720 137 G HN 0.782 nan 8.290 nan 0.000 0.521 138 E N -1.551 118.694 120.200 0.076 0.000 2.502 138 E HA 0.249 4.598 4.350 -0.003 0.000 0.206 138 E C 0.947 177.579 176.600 0.052 0.000 0.821 138 E CA -0.538 55.898 56.400 0.059 0.000 1.354 138 E CB 0.169 29.905 29.700 0.060 0.000 1.336 138 E HN 0.418 nan 8.360 nan 0.000 0.675 139 I N 3.507 124.114 120.570 0.063 0.000 2.416 139 I HA 0.172 4.341 4.170 -0.003 0.000 0.288 139 I C -0.081 176.055 176.117 0.031 0.000 1.051 139 I CA -0.624 60.704 61.300 0.047 0.000 1.375 139 I CB 0.687 38.721 38.000 0.057 0.000 1.407 139 I HN 0.087 nan 8.210 nan 0.000 0.516 140 D N 6.720 127.136 120.400 0.026 0.000 2.329 140 D HA 0.426 5.064 4.640 -0.003 0.000 0.246 140 D C -0.152 176.155 176.300 0.012 0.000 1.111 140 D CA 0.061 54.076 54.000 0.024 0.000 0.941 140 D CB 1.990 42.804 40.800 0.024 0.000 1.169 140 D HN 0.292 nan 8.370 nan 0.000 0.441 141 I N 1.360 121.938 120.570 0.014 0.000 2.382 141 I HA 0.115 4.283 4.170 -0.003 0.000 0.286 141 I C -0.027 176.076 176.117 -0.022 0.000 1.002 141 I CA -0.867 60.420 61.300 -0.022 0.000 1.135 141 I CB 1.477 39.456 38.000 -0.035 0.000 1.288 141 I HN -0.055 nan 8.210 nan 0.000 0.448 142 K N 6.368 126.746 120.400 -0.037 0.000 2.253 142 K HA 0.429 4.748 4.320 -0.003 0.000 0.277 142 K C -1.122 175.442 176.600 -0.060 0.000 1.053 142 K CA -0.362 55.910 56.287 -0.025 0.000 0.892 142 K CB 1.054 33.547 32.500 -0.012 0.000 1.102 142 K HN 0.350 nan 8.250 nan 0.000 0.469 143 V N 5.062 124.950 119.914 -0.045 0.000 2.432 143 V HA 0.310 4.428 4.120 -0.003 0.000 0.275 143 V C -0.070 176.015 176.094 -0.015 0.000 1.043 143 V CA -0.542 61.717 62.300 -0.069 0.000 0.925 143 V CB 1.205 33.026 31.823 -0.003 0.000 0.985 143 V HN 0.716 nan 8.190 nan 0.000 0.466 144 E N 4.235 124.413 120.200 -0.037 0.000 2.187 144 E HA 0.487 4.835 4.350 -0.003 0.000 0.268 144 E C -0.852 175.737 176.600 -0.018 0.000 0.896 144 E CA -0.437 55.954 56.400 -0.015 0.000 0.766 144 E CB 2.725 32.411 29.700 -0.022 0.000 1.142 144 E HN 0.690 nan 8.360 nan 0.000 0.408 145 Q N 1.130 120.937 119.800 0.011 0.000 2.331 145 Q HA 0.719 5.058 4.340 -0.003 0.000 0.272 145 Q C -1.817 174.181 176.000 -0.002 0.000 1.062 145 Q CA -0.640 55.171 55.803 0.014 0.000 0.806 145 Q CB 2.144 30.948 28.738 0.109 0.000 1.312 145 Q HN 0.639 nan 8.270 nan 0.000 0.431 146 A N 2.784 125.576 122.820 -0.046 0.000 2.567 146 A HA 0.445 4.763 4.320 -0.003 0.000 0.291 146 A C -1.637 175.869 177.584 -0.129 0.000 1.048 146 A CA -0.808 51.194 52.037 -0.058 0.000 0.661 146 A CB 1.297 20.266 19.000 -0.051 0.000 1.288 146 A HN 0.734 nan 8.150 nan 0.000 0.424 147 E N -0.112 120.021 120.200 -0.111 0.000 2.283 147 E HA 0.427 4.776 4.350 -0.003 0.000 0.267 147 E C -0.096 176.380 176.600 -0.206 0.000 1.045 147 E CA -0.669 55.636 56.400 -0.159 0.000 0.884 147 E CB 0.554 30.214 29.700 -0.067 0.000 1.106 147 E HN 0.489 nan 8.360 nan 0.000 0.408 148 F N 1.241 120.990 119.950 -0.335 0.000 2.120 148 F HA -0.247 4.278 4.527 -0.003 0.000 0.300 148 F C 2.659 178.119 175.800 -0.566 0.000 1.095 148 F CA 1.866 59.500 58.000 -0.610 0.000 1.249 148 F CB -0.568 37.668 39.000 -1.273 0.000 0.995 148 F HN 0.430 nan 8.300 nan 0.000 0.480 149 S N -1.365 114.210 115.700 -0.207 0.000 2.469 149 S HA -0.143 4.325 4.470 -0.003 0.000 0.238 149 S C 1.139 175.786 174.600 0.078 0.000 0.998 149 S CA 1.394 59.638 58.200 0.073 0.000 0.957 149 S CB -0.358 62.940 63.200 0.163 0.000 0.764 149 S HN 0.353 nan 8.310 nan 0.000 0.514 150 D N 0.871 121.284 120.400 0.023 0.000 2.424 150 D HA 0.393 5.031 4.640 -0.003 0.000 0.220 150 D C -0.137 176.179 176.300 0.027 0.000 1.150 150 D CA 0.052 54.071 54.000 0.030 0.000 0.831 150 D CB 0.386 41.195 40.800 0.014 0.000 0.981 150 D HN 0.406 nan 8.370 nan 0.000 0.500 151 L N 0.071 121.317 121.223 0.039 0.000 2.323 151 L HA 0.492 4.830 4.340 -0.003 0.000 0.265 151 L C 0.064 176.986 176.870 0.087 0.000 1.012 151 L CA -0.724 54.146 54.840 0.050 0.000 0.820 151 L CB 2.083 44.162 42.059 0.033 0.000 1.334 151 L HN -0.222 nan 8.230 nan 0.000 0.427 152 N N 0.742 119.487 118.700 0.075 0.000 3.020 152 N HA 0.797 5.535 4.740 -0.003 0.000 0.248 152 N C -1.885 173.666 175.510 0.067 0.000 1.480 152 N CA -0.345 52.750 53.050 0.075 0.000 0.874 152 N CB 2.489 41.012 38.487 0.059 0.000 1.433 152 N HN 0.484 nan 8.380 nan 0.000 0.530 153 L N -2.475 118.781 121.223 0.054 0.000 3.041 153 L HA 0.822 5.160 4.340 -0.003 0.000 0.278 153 L C -1.661 175.220 176.870 0.018 0.000 1.051 153 L CA -0.799 54.077 54.840 0.060 0.000 0.957 153 L CB 1.081 43.195 42.059 0.092 0.000 1.538 153 L HN 0.141 nan 8.230 nan 0.000 0.393 154 V N -0.391 119.538 119.914 0.026 0.000 2.851 154 V HA 0.982 5.101 4.120 -0.003 0.000 0.307 154 V C -0.454 175.611 176.094 -0.049 0.000 1.129 154 V CA 0.011 62.270 62.300 -0.068 0.000 0.932 154 V CB 1.391 33.178 31.823 -0.060 0.000 1.024 154 V HN 1.306 nan 8.190 nan 0.000 0.426 155 A N 2.966 125.660 122.820 -0.210 0.000 2.449 155 A HA 0.886 5.204 4.320 -0.003 0.000 0.302 155 A C -1.119 176.346 177.584 -0.198 0.000 1.048 155 A CA -0.573 51.426 52.037 -0.064 0.000 0.708 155 A CB 1.434 20.456 19.000 0.037 0.000 1.274 155 A HN 0.895 nan 8.150 nan 0.000 0.410 156 H N 1.346 120.564 119.070 0.246 0.000 2.569 156 H HA 0.525 5.079 4.556 -0.003 0.000 0.357 156 H C 1.164 176.656 175.328 0.272 0.000 1.153 156 H CA 0.056 56.249 56.048 0.242 0.000 1.193 156 H CB 2.231 32.083 29.762 0.150 0.000 1.602 156 H HN 0.796 nan 8.280 nan 0.000 0.523 157 A N 2.964 125.998 122.820 0.356 0.000 1.940 157 A HA -0.259 4.059 4.320 -0.003 0.000 0.219 157 A C 1.814 179.453 177.584 0.090 0.000 1.176 157 A CA 1.830 53.938 52.037 0.120 0.000 0.631 157 A CB -0.668 18.372 19.000 0.065 0.000 0.814 157 A HN 0.831 nan 8.150 nan 0.000 0.446 158 N N -1.088 117.691 118.700 0.133 0.000 2.609 158 N HA 0.220 4.958 4.740 -0.003 0.000 0.190 158 N C 1.024 176.593 175.510 0.099 0.000 1.157 158 N CA 1.599 54.700 53.050 0.085 0.000 0.918 158 N CB -0.333 38.190 38.487 0.059 0.000 0.978 158 N HN 0.812 nan 8.380 nan 0.000 0.448 159 G N -2.281 106.609 108.800 0.150 0.000 2.232 159 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.226 159 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.226 159 G C 0.378 175.455 174.900 0.296 0.000 0.996 159 G CA -0.157 45.048 45.100 0.175 0.000 0.626 159 G HN 0.768 nan 8.290 nan 0.000 0.509 160 G N 0.401 109.365 108.800 0.273 0.000 2.483 160 G HA2 0.718 4.677 3.960 -0.003 0.000 0.248 160 G HA3 0.718 4.677 3.960 -0.003 0.000 0.248 160 G C -0.320 174.890 174.900 0.515 0.000 1.248 160 G CA 0.503 45.773 45.100 0.284 0.000 0.838 160 G HN 1.738 nan 8.290 nan 0.000 0.566 161 F N -0.663 119.393 119.950 0.177 0.000 2.769 161 F HA 0.720 5.246 4.527 -0.002 0.000 0.313 161 F C -0.923 174.927 175.800 0.083 0.000 1.146 161 F CA -1.287 56.795 58.000 0.137 0.000 0.934 161 F CB 1.333 40.387 39.000 0.091 0.000 1.283 161 F HN 0.697 nan 8.300 nan 0.000 0.443 162 S N 1.416 117.160 115.700 0.074 0.000 2.536 162 S HA 0.818 5.286 4.470 -0.003 0.000 0.271 162 S C -2.237 172.433 174.600 0.116 0.000 1.134 162 S CA -0.518 57.651 58.200 -0.051 0.000 0.897 162 S CB 1.852 65.032 63.200 -0.033 0.000 1.094 162 S HN 0.910 nan 8.310 nan 0.000 0.473 163 V N 4.186 124.149 119.914 0.082 0.000 2.409 163 V HA 0.482 4.600 4.120 -0.003 0.000 0.291 163 V C -0.870 175.252 176.094 0.046 0.000 1.020 163 V CA -0.729 61.632 62.300 0.102 0.000 0.848 163 V CB 1.746 33.646 31.823 0.128 0.000 0.990 163 V HN 0.855 nan 8.190 nan 0.000 0.430 164 D N 5.443 125.869 120.400 0.044 0.000 2.280 164 D HA 0.384 5.022 4.640 -0.003 0.000 0.236 164 D C -0.371 175.946 176.300 0.028 0.000 1.082 164 D CA -0.115 53.903 54.000 0.029 0.000 0.834 164 D CB 2.127 42.944 40.800 0.029 0.000 1.100 164 D HN 0.436 nan 8.370 nan 0.000 0.486 165 M N 2.330 121.941 119.600 0.018 0.000 2.167 165 M HA 0.202 4.681 4.480 -0.003 0.000 0.333 165 M C -0.476 175.834 176.300 0.016 0.000 1.030 165 M CA -0.631 54.677 55.300 0.013 0.000 0.963 165 M CB 1.824 34.426 32.600 0.004 0.000 1.589 165 M HN 0.184 nan 8.290 nan 0.000 0.431 166 E N 4.909 125.121 120.200 0.020 0.000 2.259 166 E HA 0.482 4.830 4.350 -0.003 0.000 0.281 166 E C -1.259 175.352 176.600 0.020 0.000 1.037 166 E CA -0.490 55.923 56.400 0.022 0.000 0.854 166 E CB 0.931 30.648 29.700 0.028 0.000 1.051 166 E HN 0.615 nan 8.360 nan 0.000 0.409 167 V N 1.531 121.457 119.914 0.019 0.000 3.156 167 V HA 0.567 4.685 4.120 -0.003 0.000 0.310 167 V C -0.731 175.375 176.094 0.020 0.000 1.234 167 V CA -1.174 61.138 62.300 0.020 0.000 1.065 167 V CB 1.604 33.438 31.823 0.018 0.000 1.088 167 V HN 0.561 nan 8.190 nan 0.000 0.451 168 L N 1.457 122.693 121.223 0.020 0.000 2.313 168 L HA 0.731 5.069 4.340 -0.003 0.000 0.283 168 L C -0.611 176.269 176.870 0.017 0.000 1.013 168 L CA -0.542 54.309 54.840 0.019 0.000 0.816 168 L CB 1.773 43.844 42.059 0.021 0.000 1.236 168 L HN 0.616 nan 8.230 nan 0.000 0.419 169 R N 3.526 124.035 120.500 0.015 0.000 2.422 169 R HA 0.315 4.653 4.340 -0.003 0.000 0.307 169 R C -0.501 175.807 176.300 0.012 0.000 1.004 169 R CA -0.843 55.265 56.100 0.013 0.000 0.882 169 R CB 0.467 30.774 30.300 0.012 0.000 1.164 169 R HN 0.568 nan 8.270 nan 0.000 0.489 170 N N 2.058 120.765 118.700 0.012 0.000 2.740 170 N HA -0.196 4.542 4.740 -0.003 0.000 0.248 170 N C 0.536 176.052 175.510 0.011 0.000 1.062 170 N CA 1.528 54.584 53.050 0.010 0.000 0.704 170 N CB -1.184 37.309 38.487 0.009 0.000 0.968 170 N HN 0.990 nan 8.380 nan 0.000 0.547 171 G N -2.613 106.195 108.800 0.012 0.000 2.162 171 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.260 171 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.260 171 G C -0.037 174.871 174.900 0.013 0.000 0.976 171 G CA 0.468 45.576 45.100 0.013 0.000 0.655 171 G HN 0.876 nan 8.290 nan 0.000 0.533 172 V N 0.384 120.306 119.914 0.013 0.000 2.823 172 V HA 0.652 4.771 4.120 -0.003 0.000 0.312 172 V C -0.159 175.944 176.094 0.015 0.000 1.072 172 V CA -1.274 61.034 62.300 0.013 0.000 0.937 172 V CB 1.690 33.520 31.823 0.012 0.000 1.013 172 V HN 0.191 nan 8.190 nan 0.000 0.430 173 K N 4.666 125.076 120.400 0.016 0.000 2.349 173 K HA 0.463 4.781 4.320 -0.003 0.000 0.288 173 K C -0.525 176.085 176.600 0.016 0.000 1.058 173 K CA -0.051 56.247 56.287 0.018 0.000 0.953 173 K CB 1.349 33.861 32.500 0.020 0.000 0.997 173 K HN 0.659 nan 8.250 nan 0.000 0.477 174 V N -0.463 119.461 119.914 0.016 0.000 3.040 174 V HA 0.599 4.718 4.120 -0.003 0.000 0.312 174 V C -0.524 175.579 176.094 0.015 0.000 1.115 174 V CA -1.028 61.280 62.300 0.014 0.000 0.998 174 V CB 2.176 34.007 31.823 0.012 0.000 1.042 174 V HN 0.325 nan 8.190 nan 0.000 0.433 175 V N 3.620 123.542 119.914 0.014 0.000 2.448 175 V HA 0.664 4.782 4.120 -0.003 0.000 0.295 175 V C 0.000 176.100 176.094 0.010 0.000 1.025 175 V CA -0.596 61.712 62.300 0.014 0.000 0.859 175 V CB 1.466 33.298 31.823 0.016 0.000 0.988 175 V HN 1.124 nan 8.190 nan 0.000 0.431 176 R N 2.528 123.033 120.500 0.008 0.000 2.480 176 R HA 0.758 5.097 4.340 -0.003 0.000 0.306 176 R C -0.364 175.937 176.300 0.001 0.000 0.958 176 R CA -0.433 55.669 56.100 0.003 0.000 0.861 176 R CB 1.714 32.016 30.300 0.003 0.000 1.171 176 R HN 0.630 nan 8.270 nan 0.000 0.445 177 S N 4.237 119.933 115.700 -0.006 0.000 2.578 177 S HA 0.686 5.154 4.470 -0.003 0.000 0.283 177 S C 0.190 174.773 174.600 -0.028 0.000 1.195 177 S CA -0.848 57.343 58.200 -0.013 0.000 1.050 177 S CB 0.944 64.132 63.200 -0.019 0.000 1.012 177 S HN 0.646 nan 8.310 nan 0.000 0.511 178 L N -0.916 120.287 121.223 -0.033 0.000 2.322 178 L HA 0.745 5.083 4.340 -0.003 0.000 0.252 178 L C -0.888 175.927 176.870 -0.092 0.000 1.055 178 L CA -1.245 53.568 54.840 -0.045 0.000 0.849 178 L CB 1.687 43.738 42.059 -0.014 0.000 1.446 178 L HN 0.575 nan 8.230 nan 0.000 0.416 179 K N 0.811 121.144 120.400 -0.110 0.000 2.687 179 K HA 0.425 4.743 4.320 -0.003 0.000 0.197 179 K C -2.646 173.990 176.600 0.060 0.000 1.049 179 K CA -1.484 54.669 56.287 -0.223 0.000 1.030 179 K CB 1.342 33.574 32.500 -0.446 0.000 1.261 179 K HN 0.356 nan 8.250 nan 0.000 0.565 180 P HA -0.023 nan 4.420 nan 0.000 0.267 180 P C -0.148 177.295 177.300 0.238 0.000 1.200 180 P CA 0.071 63.275 63.100 0.175 0.000 0.772 180 P CB 0.735 32.514 31.700 0.132 0.000 0.855 181 D N 0.603 121.103 120.400 0.165 0.000 2.389 181 D HA 0.161 4.799 4.640 -0.003 0.000 0.206 181 D C -0.050 176.373 176.300 0.205 0.000 1.055 181 D CA 0.816 54.920 54.000 0.174 0.000 0.856 181 D CB 0.307 41.191 40.800 0.140 0.000 0.957 181 D HN 0.255 nan 8.370 nan 0.000 0.509 182 F N 0.290 120.232 119.950 -0.014 0.000 2.719 182 F HA 0.296 4.822 4.527 -0.003 0.000 0.309 182 F C -1.703 174.047 175.800 -0.083 0.000 1.138 182 F CA -0.870 57.100 58.000 -0.051 0.000 0.943 182 F CB 1.521 40.480 39.000 -0.068 0.000 1.304 182 F HN -0.415 nan 8.300 nan 0.000 0.445 183 V N 4.147 123.968 119.914 -0.155 0.000 2.789 183 V HA 0.617 4.736 4.120 -0.003 0.000 0.311 183 V C -1.530 174.551 176.094 -0.022 0.000 1.073 183 V CA -0.818 61.432 62.300 -0.083 0.000 0.921 183 V CB 1.902 33.624 31.823 -0.168 0.000 1.009 183 V HN 0.647 nan 8.190 nan 0.000 0.426 184 L N 5.410 126.592 121.223 -0.069 0.000 2.342 184 L HA 0.660 4.998 4.340 -0.003 0.000 0.276 184 L C -0.795 175.949 176.870 -0.210 0.000 0.997 184 L CA 0.078 54.850 54.840 -0.113 0.000 0.838 184 L CB 1.089 43.016 42.059 -0.220 0.000 1.224 184 L HN 0.583 nan 8.230 nan 0.000 0.416 185 I N 5.904 126.380 120.570 -0.158 0.000 2.297 185 I HA 0.411 4.580 4.170 -0.003 0.000 0.291 185 I C 0.682 176.710 176.117 -0.147 0.000 1.033 185 I CA -0.411 60.792 61.300 -0.162 0.000 1.253 185 I CB 0.775 38.745 38.000 -0.050 0.000 1.396 185 I HN 0.584 nan 8.210 nan 0.000 0.476 186 R N 4.147 124.539 120.500 -0.180 0.000 2.437 186 R HA 0.274 4.612 4.340 -0.003 0.000 0.257 186 R C 0.047 176.273 176.300 -0.125 0.000 0.927 186 R CA 0.019 56.041 56.100 -0.129 0.000 1.078 186 R CB 0.543 30.791 30.300 -0.086 0.000 1.161 186 R HN 0.625 nan 8.270 nan 0.000 0.529 187 Q N -0.151 119.588 119.800 -0.101 0.000 2.351 187 Q HA 0.260 4.598 4.340 -0.003 0.000 0.273 187 Q C -0.809 175.253 176.000 0.103 0.000 1.077 187 Q CA -0.770 55.019 55.803 -0.024 0.000 0.843 187 Q CB 1.808 30.573 28.738 0.046 0.000 1.367 187 Q HN 0.220 nan 8.270 nan 0.000 0.449 188 H N 0.867 120.043 119.070 0.177 0.000 2.886 188 H HA 0.073 4.628 4.556 -0.003 0.000 0.329 188 H C 0.172 175.672 175.328 0.287 0.000 1.044 188 H CA 0.525 56.661 56.048 0.148 0.000 1.456 188 H CB 1.459 31.172 29.762 -0.083 0.000 1.464 188 H HN 0.821 nan 8.280 nan 0.000 0.573 189 A N 4.192 127.214 122.820 0.336 0.000 2.119 189 A HA 0.011 4.330 4.320 -0.003 0.000 0.216 189 A C 0.213 177.926 177.584 0.215 0.000 1.152 189 A CA 0.582 52.636 52.037 0.028 0.000 0.708 189 A CB 0.123 19.141 19.000 0.030 0.000 0.805 189 A HN 0.463 nan 8.150 nan 0.000 0.460 190 F N -1.319 118.745 119.950 0.190 0.000 2.608 190 F HA 0.594 5.120 4.527 -0.003 0.000 0.309 190 F C -0.651 175.372 175.800 0.371 0.000 1.103 190 F CA -0.806 57.279 58.000 0.143 0.000 0.954 190 F CB 1.862 40.850 39.000 -0.020 0.000 1.267 190 F HN -0.144 nan 8.300 nan 0.000 0.444 191 S N 5.595 120.984 115.700 -0.518 0.000 2.543 191 S HA 0.415 4.884 4.470 -0.003 0.000 0.271 191 S C -0.076 174.029 174.600 -0.826 0.000 1.148 191 S CA -0.646 57.283 58.200 -0.452 0.000 0.914 191 S CB 1.385 64.504 63.200 -0.136 0.000 1.096 191 S HN 0.790 nan 8.310 nan 0.000 0.471 192 M N 3.088 122.288 119.600 -0.666 0.000 2.618 192 M HA 0.208 4.686 4.480 -0.003 0.000 0.240 192 M C 0.960 177.081 176.300 -0.300 0.000 1.123 192 M CA 0.175 55.172 55.300 -0.505 0.000 1.060 192 M CB -0.393 32.007 32.600 -0.334 0.000 1.535 192 M HN 0.726 nan 8.290 nan 0.000 0.507 193 A N 1.179 123.842 122.820 -0.263 0.000 2.346 193 A HA 0.296 4.615 4.320 -0.003 0.000 0.252 193 A C 0.373 177.864 177.584 -0.155 0.000 1.089 193 A CA -0.427 51.510 52.037 -0.166 0.000 0.797 193 A CB 0.199 19.126 19.000 -0.122 0.000 1.047 193 A HN 0.548 nan 8.150 nan 0.000 0.494 194 R N 0.853 121.289 120.500 -0.106 0.000 2.585 194 R HA 0.012 4.350 4.340 -0.003 0.000 0.275 194 R C 0.383 176.629 176.300 -0.091 0.000 1.018 194 R CA 1.016 57.062 56.100 -0.090 0.000 1.072 194 R CB -0.175 30.090 30.300 -0.059 0.000 0.953 194 R HN 0.869 nan 8.270 nan 0.000 0.419 195 N N 1.398 120.034 118.700 -0.106 0.000 2.753 195 N HA -0.146 4.592 4.740 -0.003 0.000 0.251 195 N C 0.147 175.526 175.510 -0.218 0.000 1.097 195 N CA 1.523 54.502 53.050 -0.118 0.000 0.786 195 N CB -1.135 37.330 38.487 -0.036 0.000 1.137 195 N HN 0.835 nan 8.380 nan 0.000 0.566 196 G N -1.101 107.538 108.800 -0.268 0.000 3.337 196 G HA2 0.062 4.020 3.960 -0.003 0.000 0.246 196 G HA3 0.062 4.020 3.960 -0.003 0.000 0.246 196 G C -0.145 174.434 174.900 -0.535 0.000 1.131 196 G CA 0.104 45.005 45.100 -0.333 0.000 0.773 196 G HN 0.392 nan 8.290 nan 0.000 0.544 197 D N 0.326 120.405 120.400 -0.535 0.000 2.380 197 D HA 0.272 4.911 4.640 -0.003 0.000 0.230 197 D C -0.423 175.575 176.300 -0.504 0.000 1.154 197 D CA -0.745 53.116 54.000 -0.231 0.000 0.859 197 D CB 0.580 41.415 40.800 0.057 0.000 1.045 197 D HN 0.195 nan 8.370 nan 0.000 0.495 198 Y N 2.300 122.572 120.300 -0.047 0.000 2.706 198 Y HA 0.288 4.836 4.550 -0.003 0.000 0.255 198 Y C 1.885 177.637 175.900 -0.245 0.000 1.163 198 Y CA -0.481 57.471 58.100 -0.247 0.000 1.174 198 Y CB 0.265 38.304 38.460 -0.702 0.000 1.200 198 Y HN 0.269 nan 8.280 nan 0.000 0.544 199 R N 0.132 120.598 120.500 -0.058 0.000 2.127 199 R HA -0.175 4.163 4.340 -0.003 0.000 0.238 199 R C 2.306 178.601 176.300 -0.008 0.000 1.134 199 R CA 1.767 57.815 56.100 -0.087 0.000 0.975 199 R CB -0.264 29.888 30.300 -0.247 0.000 0.865 199 R HN 0.394 nan 8.270 nan 0.000 0.447 200 S N 0.765 116.462 115.700 -0.005 0.000 2.423 200 S HA -0.069 4.399 4.470 -0.003 0.000 0.231 200 S C 1.982 176.605 174.600 0.039 0.000 1.014 200 S CA 0.802 59.010 58.200 0.014 0.000 0.965 200 S CB -0.292 62.908 63.200 0.001 0.000 0.785 200 S HN 0.233 nan 8.310 nan 0.000 0.495 201 L N 0.844 122.110 121.223 0.072 0.000 2.109 201 L HA 0.017 4.355 4.340 -0.003 0.000 0.207 201 L C 2.679 179.624 176.870 0.124 0.000 1.086 201 L CA 0.722 55.635 54.840 0.121 0.000 0.760 201 L CB -0.643 41.551 42.059 0.226 0.000 0.910 201 L HN 0.234 nan 8.230 nan 0.000 0.437 202 V N 0.304 120.287 119.914 0.115 0.000 2.407 202 V HA -0.279 3.840 4.120 -0.003 0.000 0.248 202 V C 2.335 178.481 176.094 0.087 0.000 1.055 202 V CA 1.710 64.086 62.300 0.127 0.000 1.049 202 V CB -0.265 31.641 31.823 0.137 0.000 0.662 202 V HN 0.316 nan 8.190 nan 0.000 0.455 203 I N 0.616 121.234 120.570 0.080 0.000 2.226 203 I HA -0.162 4.007 4.170 -0.003 0.000 0.245 203 I C 2.586 178.730 176.117 0.045 0.000 1.100 203 I CA 1.697 63.024 61.300 0.045 0.000 1.374 203 I CB -0.906 37.120 38.000 0.042 0.000 1.057 203 I HN 0.413 nan 8.210 nan 0.000 0.413 204 G N 0.998 109.811 108.800 0.021 0.000 2.418 204 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.217 204 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.217 204 G C 1.718 176.622 174.900 0.008 0.000 1.158 204 G CA 0.421 45.516 45.100 -0.009 0.000 0.771 204 G HN 0.258 nan 8.290 nan 0.000 0.545 205 L N -0.228 120.993 121.223 -0.003 0.000 2.083 205 L HA -0.103 4.236 4.340 -0.003 0.000 0.209 205 L C 2.926 179.739 176.870 -0.094 0.000 1.083 205 L CA 1.396 56.195 54.840 -0.068 0.000 0.752 205 L CB -0.304 41.735 42.059 -0.033 0.000 0.899 205 L HN 0.266 nan 8.230 nan 0.000 0.433 206 Q N -0.607 119.171 119.800 -0.037 0.000 2.119 206 Q HA -0.240 4.099 4.340 -0.003 0.000 0.201 206 Q C 2.057 178.030 176.000 -0.046 0.000 0.972 206 Q CA 1.588 57.358 55.803 -0.056 0.000 0.847 206 Q CB -0.386 28.322 28.738 -0.049 0.000 0.903 206 Q HN 0.457 nan 8.270 nan 0.000 0.433 207 Y N -0.293 119.931 120.300 -0.126 0.000 2.224 207 Y HA -0.086 4.462 4.550 -0.003 0.000 0.289 207 Y C 1.869 177.684 175.900 -0.142 0.000 1.146 207 Y CA 1.538 59.570 58.100 -0.113 0.000 1.182 207 Y CB -0.263 38.142 38.460 -0.092 0.000 0.983 207 Y HN 0.223 nan 8.280 nan 0.000 0.524 208 A N -0.768 122.036 122.820 -0.027 0.000 2.208 208 A HA 0.281 4.599 4.320 -0.003 0.000 0.209 208 A C 1.869 179.262 177.584 -0.318 0.000 1.161 208 A CA 0.828 52.703 52.037 -0.270 0.000 0.782 208 A CB -1.208 17.357 19.000 -0.724 0.000 0.816 208 A HN 0.808 nan 8.150 nan 0.000 0.477 209 G N -0.572 108.097 108.800 -0.218 0.000 2.160 209 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.251 209 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.251 209 G C 0.047 174.830 174.900 -0.196 0.000 1.008 209 G CA 0.329 45.323 45.100 -0.178 0.000 0.724 209 G HN 0.511 nan 8.290 nan 0.000 0.514 210 I N 1.647 122.060 120.570 -0.261 0.000 2.396 210 I HA 0.252 4.420 4.170 -0.003 0.000 0.289 210 I C -1.514 174.436 176.117 -0.278 0.000 1.056 210 I CA -2.111 59.038 61.300 -0.252 0.000 1.365 210 I CB 0.897 38.728 38.000 -0.282 0.000 1.407 210 I HN -0.084 nan 8.210 nan 0.000 0.509 211 P HA 0.129 nan 4.420 nan 0.000 0.269 211 P C -0.577 176.107 177.300 -1.027 0.000 1.215 211 P CA -0.167 62.624 63.100 -0.515 0.000 0.780 211 P CB 0.909 32.401 31.700 -0.346 0.000 0.898 212 S N 0.899 116.101 115.700 -0.829 0.000 2.596 212 S HA 0.627 5.096 4.470 -0.003 0.000 0.270 212 S C -1.805 172.651 174.600 -0.240 0.000 1.155 212 S CA -0.616 57.168 58.200 -0.692 0.000 0.827 212 S CB 1.029 64.029 63.200 -0.333 0.000 1.130 212 S HN 0.085 nan 8.310 nan 0.000 0.467 213 V N 3.848 123.737 119.914 -0.041 0.000 2.524 213 V HA 0.482 4.601 4.120 -0.003 0.000 0.297 213 V C -0.408 175.682 176.094 -0.007 0.000 1.035 213 V CA -0.938 61.400 62.300 0.064 0.000 0.867 213 V CB 1.628 33.561 31.823 0.184 0.000 1.004 213 V HN 0.897 nan 8.190 nan 0.000 0.426 214 N N 1.882 120.565 118.700 -0.028 0.000 2.294 214 N HA 0.209 4.948 4.740 -0.003 0.000 0.248 214 N C 0.556 176.063 175.510 -0.005 0.000 1.300 214 N CA -0.021 53.022 53.050 -0.011 0.000 0.925 214 N CB 0.590 39.048 38.487 -0.049 0.000 1.188 214 N HN 0.815 nan 8.380 nan 0.000 0.512 215 S N -0.320 115.397 115.700 0.029 0.000 2.563 215 S HA 0.044 4.512 4.470 -0.003 0.000 0.284 215 S C 1.719 176.347 174.600 0.047 0.000 1.331 215 S CA -0.468 57.751 58.200 0.033 0.000 1.047 215 S CB 0.110 63.367 63.200 0.094 0.000 0.859 215 S HN 0.437 nan 8.310 nan 0.000 0.514 216 L N 0.959 122.195 121.223 0.022 0.000 2.079 216 L HA -0.137 4.201 4.340 -0.003 0.000 0.210 216 L C 2.692 179.624 176.870 0.103 0.000 1.081 216 L CA 2.045 56.913 54.840 0.045 0.000 0.752 216 L CB -0.925 41.136 42.059 0.003 0.000 0.896 216 L HN 0.923 nan 8.230 nan 0.000 0.433 217 H N 0.345 119.431 119.070 0.028 0.000 2.319 217 H HA -0.183 4.372 4.556 -0.003 0.000 0.299 217 H C 2.470 177.863 175.328 0.109 0.000 1.092 217 H CA 1.953 58.029 56.048 0.047 0.000 1.302 217 H CB 0.031 29.819 29.762 0.042 0.000 1.373 217 H HN 0.372 nan 8.280 nan 0.000 0.497 218 S N -0.841 114.935 115.700 0.126 0.000 2.383 218 S HA -0.108 4.360 4.470 -0.003 0.000 0.227 218 S C 2.318 177.013 174.600 0.158 0.000 1.026 218 S CA 1.109 59.412 58.200 0.172 0.000 0.981 218 S CB -0.817 62.545 63.200 0.269 0.000 0.818 218 S HN 0.222 nan 8.310 nan 0.000 0.472 219 V N 0.984 120.959 119.914 0.103 0.000 2.343 219 V HA -0.159 3.959 4.120 -0.003 0.000 0.247 219 V C 2.278 178.461 176.094 0.149 0.000 1.051 219 V CA 2.155 64.528 62.300 0.122 0.000 1.036 219 V CB -1.052 30.834 31.823 0.106 0.000 0.654 219 V HN 0.654 nan 8.190 nan 0.000 0.451 220 Y N 1.434 121.706 120.300 -0.047 0.000 2.145 220 Y HA -0.195 4.353 4.550 -0.003 0.000 0.286 220 Y C 2.404 178.193 175.900 -0.184 0.000 1.145 220 Y CA 2.001 60.029 58.100 -0.119 0.000 1.148 220 Y CB -0.276 38.092 38.460 -0.154 0.000 0.981 220 Y HN 0.266 nan 8.280 nan 0.000 0.507 221 N N -0.593 118.012 118.700 -0.159 0.000 2.550 221 N HA -0.118 4.620 4.740 -0.003 0.000 0.186 221 N C 0.675 176.092 175.510 -0.155 0.000 1.110 221 N CA 0.603 53.415 53.050 -0.397 0.000 0.912 221 N CB -0.217 37.555 38.487 -1.192 0.000 0.968 221 N HN 0.326 nan 8.380 nan 0.000 0.448 222 F N 0.045 119.945 119.950 -0.084 0.000 2.765 222 F HA 0.129 4.654 4.527 -0.003 0.000 0.302 222 F C 1.605 177.504 175.800 0.166 0.000 1.111 222 F CA -0.198 57.904 58.000 0.171 0.000 1.359 222 F CB 0.085 39.227 39.000 0.237 0.000 1.097 222 F HN -0.005 nan 8.300 nan 0.000 0.577 223 C N 0.416 119.731 119.300 0.025 0.000 2.536 223 C HA 0.060 4.518 4.460 -0.003 0.000 0.285 223 C C 0.059 174.746 174.990 -0.505 0.000 1.371 223 C CA 0.334 59.212 59.018 -0.233 0.000 1.675 223 C CB -1.647 25.825 27.740 -0.446 0.000 1.689 223 C HN 0.174 nan 8.230 nan 0.000 0.589 224 D N -0.377 119.939 120.400 -0.140 0.000 2.375 224 D HA 0.093 4.731 4.640 -0.003 0.000 0.241 224 D C 0.351 176.838 176.300 0.313 0.000 1.361 224 D CA -0.272 53.791 54.000 0.105 0.000 0.995 224 D CB 0.901 41.710 40.800 0.016 0.000 1.312 224 D HN 0.140 nan 8.370 nan 0.000 0.576 225 K N 1.243 121.993 120.400 0.583 0.000 2.059 225 K HA -0.154 4.164 4.320 -0.003 0.000 0.212 225 K C -0.916 175.802 176.600 0.198 0.000 1.050 225 K CA 1.566 58.071 56.287 0.364 0.000 0.927 225 K CB -0.357 32.338 32.500 0.325 0.000 0.714 225 K HN 0.247 nan 8.250 nan 0.000 0.447 226 P HA -0.193 nan 4.420 nan 0.000 0.222 226 P C 0.601 177.875 177.300 -0.043 0.000 1.147 226 P CA 0.846 63.889 63.100 -0.094 0.000 0.790 226 P CB -0.074 31.378 31.700 -0.412 0.000 0.780 227 W N -0.005 121.187 121.300 -0.180 0.000 2.418 227 W HA -0.108 4.551 4.660 -0.002 0.000 0.292 227 W C 1.326 177.858 176.519 0.021 0.000 1.213 227 W CA 0.779 58.059 57.345 -0.108 0.000 1.283 227 W CB -0.201 29.200 29.460 -0.100 0.000 1.119 227 W HN -0.252 nan 8.180 nan 0.000 0.542 228 V N 0.645 120.608 119.914 0.082 0.000 2.379 228 V HA -0.295 3.823 4.120 -0.003 0.000 0.245 228 V C 1.950 177.971 176.094 -0.120 0.000 1.044 228 V CA 1.866 64.099 62.300 -0.113 0.000 1.036 228 V CB -1.221 30.406 31.823 -0.327 0.000 0.664 228 V HN 0.079 nan 8.190 nan 0.000 0.453 229 F N 1.351 121.222 119.950 -0.132 0.000 2.216 229 F HA -0.157 4.369 4.527 -0.002 0.000 0.300 229 F C 2.295 178.002 175.800 -0.156 0.000 1.085 229 F CA 1.269 59.205 58.000 -0.106 0.000 1.326 229 F CB -0.306 38.654 39.000 -0.068 0.000 1.027 229 F HN 0.095 nan 8.300 nan 0.000 0.497 230 A N -0.447 122.348 122.820 -0.041 0.000 1.978 230 A HA -0.216 4.103 4.320 -0.003 0.000 0.220 230 A C 2.125 179.542 177.584 -0.278 0.000 1.170 230 A CA 1.524 53.463 52.037 -0.164 0.000 0.636 230 A CB -0.577 18.264 19.000 -0.265 0.000 0.810 230 A HN 0.421 nan 8.150 nan 0.000 0.448 231 Q N -0.728 118.852 119.800 -0.367 0.000 2.119 231 Q HA -0.054 4.284 4.340 -0.003 0.000 0.201 231 Q C 2.106 177.904 176.000 -0.337 0.000 0.972 231 Q CA 1.478 57.031 55.803 -0.418 0.000 0.847 231 Q CB -0.392 27.993 28.738 -0.588 0.000 0.903 231 Q HN 0.795 nan 8.270 nan 0.000 0.433 232 M N -0.525 118.880 119.600 -0.326 0.000 2.254 232 M HA -0.103 4.375 4.480 -0.003 0.000 0.265 232 M C 2.194 178.363 176.300 -0.218 0.000 1.066 232 M CA 0.709 55.853 55.300 -0.260 0.000 1.123 232 M CB -0.112 32.280 32.600 -0.346 0.000 1.388 232 M HN -0.052 nan 8.290 nan 0.000 0.425 233 V N 0.575 120.333 119.914 -0.261 0.000 2.343 233 V HA -0.291 3.827 4.120 -0.003 0.000 0.247 233 V C 2.448 178.493 176.094 -0.082 0.000 1.051 233 V CA 2.015 64.238 62.300 -0.129 0.000 1.036 233 V CB -0.778 31.003 31.823 -0.069 0.000 0.654 233 V HN 0.491 nan 8.190 nan 0.000 0.451 234 R N -0.191 120.219 120.500 -0.150 0.000 2.081 234 R HA -0.116 4.222 4.340 -0.003 0.000 0.235 234 R C 2.246 178.435 176.300 -0.185 0.000 1.131 234 R CA 1.545 57.556 56.100 -0.148 0.000 0.960 234 R CB -0.254 29.936 30.300 -0.183 0.000 0.856 234 R HN 0.458 nan 8.270 nan 0.000 0.436 235 L N -0.084 120.963 121.223 -0.293 0.000 2.141 235 L HA -0.187 4.151 4.340 -0.003 0.000 0.209 235 L C 2.817 179.420 176.870 -0.446 0.000 1.094 235 L CA 1.224 55.780 54.840 -0.474 0.000 0.763 235 L CB -0.786 40.782 42.059 -0.819 0.000 0.908 235 L HN 0.418 nan 8.230 nan 0.000 0.437 236 H N 1.019 119.906 119.070 -0.304 0.000 2.389 236 H HA -0.143 4.412 4.556 -0.002 0.000 0.299 236 H C 2.065 177.363 175.328 -0.049 0.000 1.081 236 H CA 1.535 57.560 56.048 -0.037 0.000 1.345 236 H CB 0.392 30.220 29.762 0.110 0.000 1.393 236 H HN 0.104 nan 8.280 nan 0.000 0.520 237 K N 0.978 121.403 120.400 0.043 0.000 2.057 237 K HA -0.108 4.210 4.320 -0.003 0.000 0.207 237 K C 2.421 178.962 176.600 -0.097 0.000 1.049 237 K CA 1.287 57.576 56.287 0.004 0.000 0.931 237 K CB -0.079 32.427 32.500 0.011 0.000 0.714 237 K HN 0.228 nan 8.250 nan 0.000 0.440 238 K N 0.326 120.649 120.400 -0.129 0.000 2.062 238 K HA -0.058 4.261 4.320 -0.003 0.000 0.205 238 K C 1.631 178.147 176.600 -0.139 0.000 1.051 238 K CA 1.175 57.384 56.287 -0.131 0.000 0.941 238 K CB 0.094 32.505 32.500 -0.148 0.000 0.719 238 K HN 0.077 nan 8.250 nan 0.000 0.440 239 L N -0.236 120.877 121.223 -0.183 0.000 2.416 239 L HA 0.238 4.576 4.340 -0.003 0.000 0.216 239 L C 0.836 177.627 176.870 -0.131 0.000 1.098 239 L CA 0.204 54.965 54.840 -0.132 0.000 0.840 239 L CB -0.029 41.963 42.059 -0.111 0.000 0.981 239 L HN 0.447 nan 8.230 nan 0.000 0.462 240 G N -0.113 108.527 108.800 -0.266 0.000 2.712 240 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.686 240 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.686 240 G C 0.330 175.061 174.900 -0.281 0.000 1.321 240 G CA -0.237 44.685 45.100 -0.297 0.000 0.813 240 G HN -0.018 nan 8.290 nan 0.000 0.599 241 T N 0.365 114.792 114.554 -0.212 0.000 2.759 241 T HA -0.108 4.241 4.350 -0.003 0.000 0.269 241 T C 2.122 176.860 174.700 0.064 0.000 1.042 241 T CA 2.214 64.334 62.100 0.033 0.000 1.140 241 T CB -0.172 68.787 68.868 0.152 0.000 0.864 241 T HN 0.652 nan 8.240 nan 0.000 0.455 242 E N 1.190 121.416 120.200 0.044 0.000 2.085 242 E HA -0.119 4.229 4.350 -0.003 0.000 0.194 242 E C 2.177 178.856 176.600 0.132 0.000 0.994 242 E CA 1.274 57.715 56.400 0.069 0.000 0.801 242 E CB -0.035 29.689 29.700 0.041 0.000 0.743 242 E HN 0.578 nan 8.360 nan 0.000 0.453 243 E N -1.774 118.515 120.200 0.148 0.000 2.276 243 E HA 0.007 4.355 4.350 -0.003 0.000 0.193 243 E C -0.138 176.741 176.600 0.464 0.000 0.983 243 E CA 0.130 56.684 56.400 0.255 0.000 0.861 243 E CB 0.376 30.181 29.700 0.175 0.000 0.817 243 E HN 0.127 nan 8.360 nan 0.000 0.485 244 F N 2.476 122.487 119.950 0.102 0.000 2.809 244 F HA 0.241 4.767 4.527 -0.001 0.000 0.369 244 F C -2.480 173.302 175.800 -0.029 0.000 1.225 244 F CA -2.544 55.447 58.000 -0.015 0.000 1.201 244 F CB 1.614 40.592 39.000 -0.036 0.000 1.527 244 F HN -0.237 nan 8.300 nan 0.000 0.565 245 P HA 0.021 nan 4.420 nan 0.000 0.235 245 P C -0.153 176.990 177.300 -0.261 0.000 1.765 245 P CA -0.007 63.006 63.100 -0.145 0.000 1.034 245 P CB 0.270 31.869 31.700 -0.169 0.000 1.984 246 L N 3.102 124.244 121.223 -0.135 0.000 2.490 246 L HA 0.112 4.450 4.340 -0.003 0.000 0.274 246 L C 0.504 177.314 176.870 -0.100 0.000 1.201 246 L CA -0.354 54.355 54.840 -0.218 0.000 0.869 246 L CB -0.071 41.897 42.059 -0.151 0.000 1.123 246 L HN 0.176 nan 8.230 nan 0.000 0.484 247 I N 3.966 124.537 120.570 0.001 0.000 2.836 247 I HA 0.018 4.186 4.170 -0.003 0.000 0.285 247 I C 0.295 176.459 176.117 0.079 0.000 1.174 247 I CA -0.168 61.180 61.300 0.081 0.000 1.405 247 I CB 0.321 38.374 38.000 0.088 0.000 1.385 247 I HN 0.625 nan 8.210 nan 0.000 0.594 248 D N 6.081 126.493 120.400 0.020 0.000 2.399 248 D HA 0.144 4.783 4.640 -0.003 0.000 0.241 248 D C -0.530 175.769 176.300 -0.001 0.000 1.133 248 D CA 0.521 54.517 54.000 -0.005 0.000 0.890 248 D CB 1.221 41.999 40.800 -0.037 0.000 1.201 248 D HN 0.487 nan 8.370 nan 0.000 0.432 249 Q N 0.280 120.070 119.800 -0.017 0.000 2.426 249 Q HA 0.297 4.635 4.340 -0.003 0.000 0.278 249 Q C -1.762 174.165 176.000 -0.121 0.000 1.007 249 Q CA -0.619 55.115 55.803 -0.114 0.000 0.850 249 Q CB 1.861 30.398 28.738 -0.336 0.000 1.427 249 Q HN 0.312 nan 8.270 nan 0.000 0.391 250 T N 2.513 116.963 114.554 -0.173 0.000 2.841 250 T HA 0.531 4.880 4.350 -0.003 0.000 0.283 250 T C -1.482 172.994 174.700 -0.374 0.000 1.000 250 T CA -0.349 61.591 62.100 -0.267 0.000 0.977 250 T CB 0.562 69.229 68.868 -0.334 0.000 0.979 250 T HN 0.403 nan 8.240 nan 0.000 0.446 251 F N 3.742 123.404 119.950 -0.481 0.000 2.427 251 F HA 0.636 5.162 4.527 -0.002 0.000 0.346 251 F C -1.666 173.883 175.800 -0.419 0.000 1.120 251 F CA -1.244 56.528 58.000 -0.380 0.000 1.033 251 F CB 0.767 39.644 39.000 -0.205 0.000 1.126 251 F HN 0.491 nan 8.300 nan 0.000 0.462 252 Y N 7.189 127.037 120.300 -0.753 0.000 2.328 252 Y HA 0.376 4.925 4.550 -0.002 0.000 0.333 252 Y C -1.943 173.411 175.900 -0.910 0.000 0.958 252 Y CA -2.506 55.240 58.100 -0.590 0.000 1.167 252 Y CB 1.248 39.558 38.460 -0.250 0.000 1.151 252 Y HN 0.468 nan 8.280 nan 0.000 0.470 253 P HA -0.118 nan 4.420 nan 0.000 0.220 253 P C -0.740 176.544 177.300 -0.025 0.000 1.148 253 P CA 1.407 64.370 63.100 -0.229 0.000 0.803 253 P CB 0.333 32.050 31.700 0.028 0.000 0.782 254 N N -4.055 114.626 118.700 -0.031 0.000 3.116 254 N HA 0.006 4.744 4.740 -0.003 0.000 0.244 254 N C 0.786 176.278 175.510 -0.030 0.000 1.485 254 N CA -0.794 52.266 53.050 0.018 0.000 0.884 254 N CB -0.434 38.069 38.487 0.027 0.000 1.415 254 N HN -0.130 nan 8.380 nan 0.000 0.524 255 H N -0.358 118.658 119.070 -0.090 0.000 2.489 255 H HA 0.054 4.609 4.556 -0.003 0.000 0.293 255 H C 0.382 175.628 175.328 -0.136 0.000 1.066 255 H CA 1.275 57.233 56.048 -0.150 0.000 1.305 255 H CB 0.005 29.683 29.762 -0.139 0.000 1.386 255 H HN 0.622 nan 8.280 nan 0.000 0.551 256 K N 0.361 120.304 120.400 -0.762 0.000 2.211 256 K HA -0.092 4.227 4.320 -0.003 0.000 0.204 256 K C 1.734 178.202 176.600 -0.221 0.000 1.047 256 K CA 1.203 57.181 56.287 -0.515 0.000 0.935 256 K CB 0.218 32.477 32.500 -0.402 0.000 0.728 256 K HN 0.334 nan 8.250 nan 0.000 0.452 257 E N -0.004 120.106 120.200 -0.150 0.000 2.474 257 E HA 0.053 4.401 4.350 -0.003 0.000 0.194 257 E C 0.325 176.863 176.600 -0.103 0.000 1.041 257 E CA 0.239 56.631 56.400 -0.014 0.000 0.874 257 E CB 0.298 30.087 29.700 0.149 0.000 0.914 257 E HN 0.303 nan 8.360 nan 0.000 0.498 258 M N 1.744 121.110 119.600 -0.390 0.000 3.011 258 M HA 0.133 4.611 4.480 -0.003 0.000 0.292 258 M C 0.859 177.094 176.300 -0.109 0.000 1.440 258 M CA -0.016 54.906 55.300 -0.631 0.000 1.552 258 M CB 0.128 32.269 32.600 -0.766 0.000 1.187 258 M HN -0.007 nan 8.290 nan 0.000 0.520 259 L N 0.016 121.279 121.223 0.067 0.000 2.269 259 L HA 0.211 4.550 4.340 -0.003 0.000 0.200 259 L C 0.932 177.953 176.870 0.252 0.000 1.069 259 L CA 0.197 55.119 54.840 0.136 0.000 0.804 259 L CB 0.078 42.180 42.059 0.071 0.000 0.987 259 L HN 0.618 nan 8.230 nan 0.000 0.468 260 S N -2.329 113.455 115.700 0.139 0.000 2.643 260 S HA 0.494 4.962 4.470 -0.003 0.000 0.270 260 S C -0.873 173.419 174.600 -0.513 0.000 1.166 260 S CA -0.712 57.375 58.200 -0.188 0.000 0.815 260 S CB 2.049 65.215 63.200 -0.058 0.000 1.139 260 S HN -0.059 nan 8.310 nan 0.000 0.472 261 S N -0.027 115.232 115.700 -0.734 0.000 2.521 261 S HA 0.581 5.049 4.470 -0.003 0.000 0.295 261 S C 0.984 175.251 174.600 -0.554 0.000 1.098 261 S CA 0.072 57.834 58.200 -0.730 0.000 0.999 261 S CB 1.366 63.874 63.200 -1.153 0.000 1.034 261 S HN 1.228 nan 8.310 nan 0.000 0.483 262 T N 0.398 114.731 114.554 -0.368 0.000 3.055 262 T HA 0.152 4.500 4.350 -0.003 0.000 0.265 262 T C 0.802 175.329 174.700 -0.289 0.000 1.111 262 T CA 0.983 62.935 62.100 -0.247 0.000 1.118 262 T CB -0.594 68.184 68.868 -0.149 0.000 0.909 262 T HN 0.805 nan 8.240 nan 0.000 0.501 263 T N -1.119 113.157 114.554 -0.464 0.000 2.903 263 T HA 0.686 5.035 4.350 -0.003 0.000 0.299 263 T C -1.741 172.556 174.700 -0.672 0.000 1.093 263 T CA -0.963 60.905 62.100 -0.386 0.000 1.002 263 T CB 1.864 70.609 68.868 -0.205 0.000 1.127 263 T HN 0.157 nan 8.240 nan 0.000 0.488 264 Y N 0.582 120.836 120.300 -0.076 0.000 2.553 264 Y HA 0.682 5.230 4.550 -0.002 0.000 0.347 264 Y C -2.123 173.750 175.900 -0.044 0.000 1.019 264 Y CA -1.925 56.132 58.100 -0.072 0.000 1.032 264 Y CB 1.563 39.969 38.460 -0.090 0.000 1.284 264 Y HN 0.669 nan 8.280 nan 0.000 0.466 265 P HA 0.534 nan 4.420 nan 0.000 0.278 265 P C -1.140 176.219 177.300 0.097 0.000 1.258 265 P CA -0.417 62.751 63.100 0.113 0.000 0.811 265 P CB 1.675 33.281 31.700 -0.157 0.000 1.063 266 V N -2.618 117.355 119.914 0.098 0.000 3.102 266 V HA 0.621 4.740 4.120 -0.003 0.000 0.312 266 V C -0.621 175.493 176.094 0.033 0.000 1.135 266 V CA -0.996 61.343 62.300 0.065 0.000 1.022 266 V CB 1.819 33.670 31.823 0.048 0.000 1.056 266 V HN 0.263 nan 8.190 nan 0.000 0.436 267 V N 2.020 121.956 119.914 0.037 0.000 2.384 267 V HA 0.494 4.612 4.120 -0.003 0.000 0.287 267 V C -0.114 176.028 176.094 0.078 0.000 1.020 267 V CA -0.454 61.844 62.300 -0.004 0.000 0.850 267 V CB 1.555 33.399 31.823 0.035 0.000 0.987 267 V HN 0.755 nan 8.190 nan 0.000 0.436 268 V N 6.020 125.984 119.914 0.084 0.000 2.407 268 V HA 0.418 4.537 4.120 -0.003 0.000 0.278 268 V C 0.073 176.225 176.094 0.098 0.000 1.037 268 V CA -0.675 61.685 62.300 0.099 0.000 0.900 268 V CB 1.579 33.429 31.823 0.044 0.000 0.983 268 V HN 0.802 nan 8.190 nan 0.000 0.459 269 K N 5.962 126.421 120.400 0.099 0.000 2.425 269 K HA 0.561 4.879 4.320 -0.003 0.000 0.259 269 K C -0.787 175.869 176.600 0.093 0.000 0.978 269 K CA -0.342 56.001 56.287 0.093 0.000 0.883 269 K CB 1.648 34.201 32.500 0.089 0.000 1.110 269 K HN 0.602 nan 8.250 nan 0.000 0.436 270 M N 2.382 122.012 119.600 0.049 0.000 2.146 270 M HA 0.183 4.662 4.480 -0.003 0.000 0.357 270 M C 1.039 177.335 176.300 -0.006 0.000 1.261 270 M CA 0.301 55.613 55.300 0.020 0.000 1.106 270 M CB 0.954 33.535 32.600 -0.032 0.000 1.612 270 M HN 0.956 nan 8.290 nan 0.000 0.470 271 G N 2.088 110.875 108.800 -0.021 0.000 2.594 271 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.297 271 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.297 271 G C -0.665 174.292 174.900 0.094 0.000 1.273 271 G CA 0.109 45.081 45.100 -0.215 0.000 0.974 271 G HN 0.898 nan 8.290 nan 0.000 0.552 272 H N 0.384 119.394 119.070 -0.100 0.000 2.762 272 H HA 0.696 5.250 4.556 -0.003 0.000 0.310 272 H C 0.157 175.290 175.328 -0.325 0.000 1.004 272 H CA 0.739 56.762 56.048 -0.041 0.000 1.267 272 H CB 0.502 30.364 29.762 0.167 0.000 1.437 272 H HN 1.210 nan 8.280 nan 0.000 0.498 273 A N 4.544 126.944 122.820 -0.701 0.000 2.609 273 A HA 0.534 4.852 4.320 -0.003 0.000 0.291 273 A C -1.471 175.516 177.584 -0.994 0.000 1.096 273 A CA -0.847 50.703 52.037 -0.813 0.000 0.684 273 A CB 1.440 20.217 19.000 -0.372 0.000 1.282 273 A HN 0.771 nan 8.150 nan 0.000 0.412 274 H N -0.386 118.521 119.070 -0.272 0.000 2.864 274 H HA 0.622 5.176 4.556 -0.003 0.000 0.354 274 H C 0.044 175.304 175.328 -0.114 0.000 1.208 274 H CA -0.181 55.726 56.048 -0.236 0.000 1.191 274 H CB 1.485 30.946 29.762 -0.502 0.000 1.889 274 H HN 0.894 nan 8.280 nan 0.000 0.574 275 S N -0.143 115.611 115.700 0.090 0.000 3.631 275 S HA -0.196 4.273 4.470 -0.003 0.000 0.366 275 S C 1.339 175.941 174.600 0.004 0.000 0.993 275 S CA 1.263 59.495 58.200 0.054 0.000 1.167 275 S CB -1.566 61.671 63.200 0.062 0.000 0.909 275 S HN 1.287 nan 8.310 nan 0.000 0.478 276 G N 0.156 108.950 108.800 -0.009 0.000 2.267 276 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.257 276 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.257 276 G C 0.175 175.056 174.900 -0.031 0.000 0.998 276 G CA 0.511 45.588 45.100 -0.038 0.000 0.620 276 G HN 0.761 nan 8.290 nan 0.000 0.529 277 M N 1.095 120.669 119.600 -0.044 0.000 2.251 277 M HA 0.404 4.882 4.480 -0.003 0.000 0.343 277 M C 1.586 177.851 176.300 -0.057 0.000 1.245 277 M CA 2.014 57.280 55.300 -0.057 0.000 1.061 277 M CB 0.174 32.722 32.600 -0.087 0.000 1.723 277 M HN 1.625 nan 8.290 nan 0.000 0.449 278 G N 3.403 112.182 108.800 -0.036 0.000 2.153 278 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.252 278 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.252 278 G C -0.424 174.495 174.900 0.030 0.000 0.994 278 G CA 0.368 45.454 45.100 -0.024 0.000 0.698 278 G HN 0.669 nan 8.290 nan 0.000 0.521 279 K N -0.098 120.350 120.400 0.080 0.000 2.323 279 K HA 0.684 5.002 4.320 -0.003 0.000 0.259 279 K C -0.030 176.757 176.600 0.313 0.000 0.947 279 K CA -0.540 55.859 56.287 0.187 0.000 0.819 279 K CB 2.977 35.608 32.500 0.217 0.000 1.109 279 K HN 0.657 nan 8.250 nan 0.000 0.429 280 V N -0.950 119.132 119.914 0.280 0.000 3.078 280 V HA 0.538 4.656 4.120 -0.003 0.000 0.311 280 V C -1.019 175.066 176.094 -0.016 0.000 1.138 280 V CA -1.168 61.285 62.300 0.255 0.000 1.007 280 V CB 1.963 33.855 31.823 0.115 0.000 1.045 280 V HN 0.737 nan 8.190 nan 0.000 0.432 281 K N 1.789 122.045 120.400 -0.241 0.000 2.211 281 K HA 0.753 5.071 4.320 -0.003 0.000 0.275 281 K C -1.464 174.987 176.600 -0.247 0.000 1.024 281 K CA -0.554 55.398 56.287 -0.559 0.000 0.887 281 K CB 1.773 33.586 32.500 -1.146 0.000 1.084 281 K HN 0.729 nan 8.250 nan 0.000 0.463 282 V N 4.561 124.398 119.914 -0.130 0.000 2.409 282 V HA 0.137 4.255 4.120 -0.003 0.000 0.291 282 V C -0.197 175.899 176.094 0.003 0.000 1.020 282 V CA -0.661 61.640 62.300 0.001 0.000 0.848 282 V CB 1.512 33.458 31.823 0.206 0.000 0.990 282 V HN 0.875 nan 8.190 nan 0.000 0.430 283 D N 3.001 123.332 120.400 -0.114 0.000 2.346 283 D HA 0.085 4.723 4.640 -0.003 0.000 0.206 283 D C 0.429 176.504 176.300 -0.374 0.000 1.001 283 D CA 0.703 54.605 54.000 -0.164 0.000 0.871 283 D CB 0.478 41.175 40.800 -0.172 0.000 0.943 283 D HN 0.806 nan 8.370 nan 0.000 0.518 284 N N -1.518 116.811 118.700 -0.618 0.000 3.020 284 N HA 0.060 4.798 4.740 -0.003 0.000 0.248 284 N C 0.313 175.252 175.510 -0.951 0.000 1.480 284 N CA -0.612 51.842 53.050 -0.993 0.000 0.874 284 N CB 1.210 39.409 38.487 -0.480 0.000 1.433 284 N HN -0.402 nan 8.380 nan 0.000 0.530 285 Q N -0.117 119.222 119.800 -0.768 0.000 2.096 285 Q HA -0.118 4.220 4.340 -0.003 0.000 0.204 285 Q C 1.068 177.111 176.000 0.072 0.000 0.982 285 Q CA 2.084 57.769 55.803 -0.196 0.000 0.850 285 Q CB -0.594 28.101 28.738 -0.072 0.000 0.901 285 Q HN 0.785 nan 8.270 nan 0.000 0.422 286 H N -0.725 118.293 119.070 -0.088 0.000 2.353 286 H HA -0.109 4.445 4.556 -0.003 0.000 0.300 286 H C 1.257 176.568 175.328 -0.028 0.000 1.090 286 H CA 0.858 56.881 56.048 -0.041 0.000 1.327 286 H CB 0.249 29.976 29.762 -0.059 0.000 1.383 286 H HN 0.369 nan 8.280 nan 0.000 0.508 287 D N 0.356 120.799 120.400 0.073 0.000 2.178 287 D HA -0.134 4.504 4.640 -0.003 0.000 0.202 287 D C 1.865 178.203 176.300 0.063 0.000 0.974 287 D CA 0.545 54.561 54.000 0.028 0.000 0.841 287 D CB -0.426 40.360 40.800 -0.025 0.000 0.953 287 D HN 0.249 nan 8.370 nan 0.000 0.478 288 F N 1.730 121.659 119.950 -0.035 0.000 2.134 288 F HA -0.185 4.340 4.527 -0.003 0.000 0.299 288 F C 2.338 178.140 175.800 0.003 0.000 1.097 288 F CA 1.492 59.508 58.000 0.027 0.000 1.264 288 F CB -0.066 39.016 39.000 0.138 0.000 1.001 288 F HN -0.099 nan 8.300 nan 0.000 0.479 289 Q N -0.265 119.622 119.800 0.145 0.000 2.124 289 Q HA -0.202 4.136 4.340 -0.003 0.000 0.202 289 Q C 1.783 177.745 176.000 -0.062 0.000 0.977 289 Q CA 1.613 57.437 55.803 0.034 0.000 0.850 289 Q CB -0.247 28.538 28.738 0.077 0.000 0.901 289 Q HN 0.393 nan 8.270 nan 0.000 0.429 290 D N 0.354 120.725 120.400 -0.050 0.000 2.117 290 D HA -0.117 4.522 4.640 -0.003 0.000 0.198 290 D C 1.763 177.995 176.300 -0.114 0.000 0.982 290 D CA 0.811 54.767 54.000 -0.073 0.000 0.828 290 D CB 0.012 40.781 40.800 -0.051 0.000 0.967 290 D HN 0.159 nan 8.370 nan 0.000 0.464 291 I N 1.146 121.627 120.570 -0.150 0.000 2.315 291 I HA -0.136 4.033 4.170 -0.003 0.000 0.248 291 I C 2.395 178.356 176.117 -0.260 0.000 1.117 291 I CA 0.524 61.709 61.300 -0.192 0.000 1.404 291 I CB -1.202 36.674 38.000 -0.207 0.000 1.071 291 I HN -0.127 nan 8.210 nan 0.000 0.419 292 A N 0.913 123.520 122.820 -0.355 0.000 1.972 292 A HA -0.204 4.114 4.320 -0.003 0.000 0.219 292 A C 2.520 179.994 177.584 -0.185 0.000 1.169 292 A CA 2.135 53.975 52.037 -0.328 0.000 0.635 292 A CB -0.719 18.070 19.000 -0.351 0.000 0.810 292 A HN 0.552 nan 8.150 nan 0.000 0.446 293 S N -0.651 114.954 115.700 -0.158 0.000 2.428 293 S HA -0.065 4.403 4.470 -0.003 0.000 0.230 293 S C 1.687 176.178 174.600 -0.181 0.000 1.014 293 S CA 1.238 59.344 58.200 -0.156 0.000 0.957 293 S CB -0.597 62.535 63.200 -0.114 0.000 0.784 293 S HN 0.227 nan 8.310 nan 0.000 0.499 294 V N 1.569 121.389 119.914 -0.156 0.000 2.453 294 V HA -0.077 4.041 4.120 -0.003 0.000 0.247 294 V C 2.647 178.649 176.094 -0.153 0.000 1.048 294 V CA 1.386 63.604 62.300 -0.138 0.000 1.049 294 V CB -0.694 31.063 31.823 -0.111 0.000 0.672 294 V HN 0.454 nan 8.190 nan 0.000 0.457 295 V N 0.557 120.375 119.914 -0.161 0.000 2.392 295 V HA -0.300 3.818 4.120 -0.003 0.000 0.249 295 V C 2.728 178.715 176.094 -0.178 0.000 1.059 295 V CA 2.006 64.223 62.300 -0.139 0.000 1.051 295 V CB -1.105 30.648 31.823 -0.117 0.000 0.658 295 V HN 0.573 nan 8.190 nan 0.000 0.455 296 A N -0.213 122.413 122.820 -0.323 0.000 1.940 296 A HA -0.190 4.129 4.320 -0.003 0.000 0.219 296 A C 2.155 179.552 177.584 -0.313 0.000 1.176 296 A CA 1.894 53.572 52.037 -0.598 0.000 0.631 296 A CB -0.516 17.928 19.000 -0.926 0.000 0.814 296 A HN 0.543 nan 8.150 nan 0.000 0.446 297 L N -0.125 120.964 121.223 -0.224 0.000 2.291 297 L HA -0.099 4.239 4.340 -0.003 0.000 0.214 297 L C 2.758 179.554 176.870 -0.123 0.000 1.120 297 L CA 1.541 56.290 54.840 -0.152 0.000 0.799 297 L CB -0.732 41.251 42.059 -0.126 0.000 0.925 297 L HN 0.662 nan 8.230 nan 0.000 0.446 298 T N -3.998 110.481 114.554 -0.126 0.000 3.067 298 T HA -0.059 4.289 4.350 -0.003 0.000 0.261 298 T C 1.058 175.695 174.700 -0.104 0.000 1.110 298 T CA 0.025 62.058 62.100 -0.112 0.000 1.113 298 T CB -0.105 68.693 68.868 -0.118 0.000 0.917 298 T HN 0.209 nan 8.240 nan 0.000 0.499 299 K N 0.922 121.263 120.400 -0.098 0.000 3.035 299 K HA -0.158 4.160 4.320 -0.003 0.000 0.262 299 K C 0.122 176.689 176.600 -0.055 0.000 1.024 299 K CA 0.855 57.105 56.287 -0.061 0.000 0.748 299 K CB -1.998 30.469 32.500 -0.054 0.000 1.247 299 K HN 0.613 nan 8.250 nan 0.000 0.482 300 T N -1.593 112.912 114.554 -0.082 0.000 2.654 300 T HA 0.553 4.902 4.350 -0.003 0.000 0.289 300 T C -0.978 173.673 174.700 -0.082 0.000 1.062 300 T CA -0.750 61.265 62.100 -0.141 0.000 1.041 300 T CB 0.658 69.339 68.868 -0.313 0.000 1.417 300 T HN 0.207 nan 8.240 nan 0.000 0.510 301 Y N 0.401 120.724 120.300 0.039 0.000 2.289 301 Y HA 0.820 5.369 4.550 -0.002 0.000 0.332 301 Y C -0.068 175.835 175.900 0.005 0.000 1.324 301 Y CA -0.991 57.097 58.100 -0.019 0.000 1.478 301 Y CB -0.066 38.413 38.460 0.032 0.000 1.378 301 Y HN 0.811 nan 8.280 nan 0.000 0.558 302 A N 0.195 123.186 122.820 0.284 0.000 2.601 302 A HA 0.732 5.050 4.320 -0.003 0.000 0.291 302 A C -0.783 176.937 177.584 0.227 0.000 1.075 302 A CA -0.292 51.894 52.037 0.248 0.000 0.671 302 A CB 0.947 20.025 19.000 0.130 0.000 1.277 302 A HN 1.357 nan 8.150 nan 0.000 0.417 303 T N -1.691 112.984 114.554 0.202 0.000 2.906 303 T HA 0.926 5.274 4.350 -0.003 0.000 0.295 303 T C -0.426 174.367 174.700 0.155 0.000 1.075 303 T CA -0.117 62.049 62.100 0.110 0.000 1.005 303 T CB 1.760 70.627 68.868 -0.002 0.000 1.136 303 T HN 2.334 nan 8.240 nan 0.000 0.498 304 A N 1.500 124.394 122.820 0.123 0.000 2.449 304 A HA 0.852 5.170 4.320 -0.003 0.000 0.302 304 A C -0.684 176.921 177.584 0.035 0.000 1.048 304 A CA -0.904 51.239 52.037 0.177 0.000 0.708 304 A CB 1.393 20.642 19.000 0.415 0.000 1.274 304 A HN 1.142 nan 8.150 nan 0.000 0.410 305 E N 1.399 121.612 120.200 0.021 0.000 2.390 305 E HA 0.614 4.962 4.350 -0.003 0.000 0.277 305 E C -3.108 173.473 176.600 -0.032 0.000 0.939 305 E CA -2.275 54.106 56.400 -0.032 0.000 0.769 305 E CB 1.790 31.462 29.700 -0.047 0.000 1.251 305 E HN 0.253 nan 8.360 nan 0.000 0.450 306 P HA -0.020 nan 4.420 nan 0.000 0.266 306 P C -0.950 176.315 177.300 -0.058 0.000 1.195 306 P CA -0.027 63.026 63.100 -0.079 0.000 0.768 306 P CB 0.104 31.726 31.700 -0.130 0.000 0.838 307 F N 4.475 124.340 119.950 -0.142 0.000 2.467 307 F HA 0.276 4.802 4.527 -0.003 0.000 0.362 307 F C -0.315 175.401 175.800 -0.141 0.000 1.090 307 F CA -0.442 57.471 58.000 -0.147 0.000 1.202 307 F CB 0.075 38.973 39.000 -0.171 0.000 1.113 307 F HN 0.099 nan 8.300 nan 0.000 0.541 308 I N 5.531 125.537 120.570 -0.940 0.000 2.315 308 I HA 0.089 4.257 4.170 -0.003 0.000 0.291 308 I C -0.228 175.270 176.117 -1.032 0.000 1.006 308 I CA -0.469 60.353 61.300 -0.796 0.000 1.265 308 I CB 0.828 38.510 38.000 -0.530 0.000 1.387 308 I HN 0.525 nan 8.210 nan 0.000 0.475 309 D N 6.178 126.222 120.400 -0.592 0.000 2.435 309 D HA 0.351 4.989 4.640 -0.003 0.000 0.230 309 D C 0.069 176.269 176.300 -0.166 0.000 1.215 309 D CA -0.054 53.782 54.000 -0.274 0.000 0.947 309 D CB 0.475 41.276 40.800 0.001 0.000 1.048 309 D HN 0.619 nan 8.370 nan 0.000 0.512 310 A N 4.053 126.781 122.820 -0.154 0.000 2.328 310 A HA 0.219 4.538 4.320 -0.003 0.000 0.284 310 A C 1.404 178.995 177.584 0.012 0.000 1.160 310 A CA -0.530 51.460 52.037 -0.078 0.000 0.818 310 A CB 0.822 19.786 19.000 -0.061 0.000 1.087 310 A HN 0.593 nan 8.150 nan 0.000 0.504 311 K N 0.757 121.156 120.400 -0.002 0.000 2.062 311 K HA 0.008 4.327 4.320 -0.003 0.000 0.205 311 K C -0.253 176.493 176.600 0.243 0.000 1.051 311 K CA 1.676 58.041 56.287 0.131 0.000 0.941 311 K CB -0.080 32.538 32.500 0.197 0.000 0.719 311 K HN 0.853 nan 8.250 nan 0.000 0.440 312 Y N -1.582 118.814 120.300 0.160 0.000 2.779 312 Y HA 0.316 4.865 4.550 -0.003 0.000 0.340 312 Y C -1.978 174.015 175.900 0.156 0.000 1.252 312 Y CA -1.974 56.206 58.100 0.132 0.000 1.072 312 Y CB 0.606 39.129 38.460 0.105 0.000 1.343 312 Y HN 0.009 nan 8.280 nan 0.000 0.450 313 D N -0.264 120.340 120.400 0.339 0.000 2.477 313 D HA 0.712 5.350 4.640 -0.003 0.000 0.234 313 D C -1.621 174.876 176.300 0.328 0.000 1.048 313 D CA -0.857 53.293 54.000 0.250 0.000 0.959 313 D CB 2.523 43.419 40.800 0.160 0.000 1.408 313 D HN 0.564 nan 8.370 nan 0.000 0.496 314 V N -0.109 119.962 119.914 0.262 0.000 2.789 314 V HA 0.582 4.700 4.120 -0.003 0.000 0.311 314 V C -0.597 175.581 176.094 0.141 0.000 1.073 314 V CA -0.906 61.514 62.300 0.200 0.000 0.921 314 V CB 1.817 33.749 31.823 0.182 0.000 1.009 314 V HN 0.613 nan 8.190 nan 0.000 0.426 315 R N 2.470 123.036 120.500 0.110 0.000 2.476 315 R HA 0.751 5.090 4.340 -0.003 0.000 0.305 315 R C -1.813 174.532 176.300 0.075 0.000 0.965 315 R CA -0.398 55.775 56.100 0.122 0.000 0.867 315 R CB 2.017 32.411 30.300 0.156 0.000 1.176 315 R HN 0.564 nan 8.270 nan 0.000 0.447 316 V N 5.538 125.503 119.914 0.084 0.000 2.370 316 V HA 0.256 4.375 4.120 -0.003 0.000 0.283 316 V C -0.085 176.095 176.094 0.143 0.000 1.023 316 V CA -0.621 61.719 62.300 0.067 0.000 0.857 316 V CB 1.326 33.206 31.823 0.094 0.000 0.985 316 V HN 0.770 nan 8.190 nan 0.000 0.443 317 Q N 3.829 123.709 119.800 0.133 0.000 2.297 317 Q HA 0.743 5.082 4.340 -0.003 0.000 0.268 317 Q C -0.947 175.090 176.000 0.062 0.000 1.045 317 Q CA -1.074 54.799 55.803 0.116 0.000 0.861 317 Q CB 2.774 31.587 28.738 0.124 0.000 1.344 317 Q HN 0.580 nan 8.270 nan 0.000 0.452 318 K N 2.661 123.054 120.400 -0.012 0.000 2.687 318 K HA 0.398 4.716 4.320 -0.003 0.000 0.249 318 K C -1.781 174.736 176.600 -0.137 0.000 0.994 318 K CA -0.397 55.777 56.287 -0.189 0.000 0.913 318 K CB 1.174 33.535 32.500 -0.232 0.000 1.202 318 K HN 0.778 nan 8.250 nan 0.000 0.460 319 I N 4.716 125.201 120.570 -0.143 0.000 2.359 319 I HA 0.283 4.451 4.170 -0.003 0.000 0.284 319 I C 0.980 177.032 176.117 -0.108 0.000 1.018 319 I CA -0.020 61.232 61.300 -0.080 0.000 1.173 319 I CB 1.258 39.240 38.000 -0.031 0.000 1.326 319 I HN 1.047 nan 8.210 nan 0.000 0.462 320 G N 5.903 114.650 108.800 -0.088 0.000 2.602 320 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.310 320 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.310 320 G C 0.536 175.354 174.900 -0.137 0.000 1.183 320 G CA 0.002 45.057 45.100 -0.075 0.000 0.979 320 G HN 0.524 nan 8.290 nan 0.000 0.545 321 Q N 1.466 121.201 119.800 -0.109 0.000 2.188 321 Q HA 0.228 4.566 4.340 -0.003 0.000 0.212 321 Q C 0.566 176.488 176.000 -0.131 0.000 0.846 321 Q CA -0.144 55.593 55.803 -0.109 0.000 0.989 321 Q CB 0.178 28.927 28.738 0.018 0.000 1.114 321 Q HN 0.557 nan 8.270 nan 0.000 0.488 322 N N 0.369 118.949 118.700 -0.199 0.000 2.421 322 N HA 0.206 4.945 4.740 -0.003 0.000 0.285 322 N C -1.368 174.018 175.510 -0.207 0.000 1.027 322 N CA -0.059 52.935 53.050 -0.093 0.000 0.918 322 N CB 0.748 39.211 38.487 -0.039 0.000 1.152 322 N HN -0.136 nan 8.380 nan 0.000 0.485 323 Y N 1.569 121.872 120.300 0.005 0.000 2.509 323 Y HA 0.509 5.058 4.550 -0.003 0.000 0.341 323 Y C 0.058 175.942 175.900 -0.028 0.000 1.038 323 Y CA -0.684 57.419 58.100 0.004 0.000 1.089 323 Y CB 1.819 40.284 38.460 0.007 0.000 1.241 323 Y HN 0.225 nan 8.280 nan 0.000 0.468 324 K N 1.103 121.574 120.400 0.119 0.000 2.557 324 K HA 0.812 5.131 4.320 -0.003 0.000 0.261 324 K C -1.694 174.839 176.600 -0.112 0.000 0.932 324 K CA -0.942 55.314 56.287 -0.053 0.000 0.829 324 K CB 2.686 35.143 32.500 -0.072 0.000 1.358 324 K HN 0.723 nan 8.250 nan 0.000 0.430 325 A N 2.352 125.011 122.820 -0.268 0.000 2.355 325 A HA 0.753 5.072 4.320 -0.003 0.000 0.317 325 A C -1.822 175.536 177.584 -0.378 0.000 1.094 325 A CA -0.500 51.380 52.037 -0.261 0.000 0.764 325 A CB 0.647 19.485 19.000 -0.270 0.000 1.230 325 A HN 0.588 nan 8.150 nan 0.000 0.448 326 Y N 0.890 121.169 120.300 -0.036 0.000 2.391 326 Y HA 0.537 5.085 4.550 -0.003 0.000 0.341 326 Y C 0.134 176.035 175.900 0.001 0.000 0.965 326 Y CA -0.559 57.539 58.100 -0.003 0.000 1.067 326 Y CB 2.339 40.812 38.460 0.022 0.000 1.199 326 Y HN 0.748 nan 8.280 nan 0.000 0.450 327 M N 4.748 124.449 119.600 0.167 0.000 2.144 327 M HA 0.476 4.954 4.480 -0.003 0.000 0.356 327 M C -0.805 175.569 176.300 0.123 0.000 1.217 327 M CA -0.545 54.813 55.300 0.097 0.000 1.087 327 M CB 0.638 33.190 32.600 -0.080 0.000 1.609 327 M HN 0.783 nan 8.290 nan 0.000 0.467 328 R N 3.792 124.388 120.500 0.160 0.000 2.320 328 R HA 0.487 4.825 4.340 -0.003 0.000 0.319 328 R C -1.405 174.990 176.300 0.159 0.000 0.969 328 R CA -0.198 55.978 56.100 0.127 0.000 0.857 328 R CB 1.281 31.650 30.300 0.114 0.000 1.160 328 R HN 0.805 nan 8.270 nan 0.000 0.491 336 K N 4.578 124.283 120.400 -1.158 0.000 2.083 336 K HA 0.204 4.523 4.320 -0.003 0.000 0.246 336 K C 0.772 177.123 176.600 -0.414 0.000 1.160 336 K CA 0.697 56.339 56.287 -1.076 0.000 1.060 336 K CB 0.342 31.992 32.500 -1.417 0.000 1.417 336 K HN 0.116 nan 8.250 nan 0.000 0.329 345 E N 1.487 121.763 120.200 0.127 0.000 2.292 345 E HA 0.417 4.765 4.350 -0.003 0.000 0.272 345 E C -1.394 175.330 176.600 0.206 0.000 0.881 345 E CA -0.605 55.872 56.400 0.128 0.000 0.754 345 E CB 2.873 32.599 29.700 0.043 0.000 1.201 345 E HN 0.428 nan 8.360 nan 0.000 0.425 346 Q N 2.840 122.748 119.800 0.180 0.000 2.317 346 Q HA 0.567 4.906 4.340 -0.003 0.000 0.229 346 Q C -0.649 175.325 176.000 -0.044 0.000 0.984 346 Q CA -0.476 55.326 55.803 -0.002 0.000 0.911 346 Q CB 0.837 29.544 28.738 -0.053 0.000 1.217 346 Q HN 0.626 nan 8.270 nan 0.000 0.501 347 I N -1.447 119.057 120.570 -0.109 0.000 2.894 347 I HA 0.709 4.877 4.170 -0.003 0.000 0.302 347 I C -1.003 175.091 176.117 -0.039 0.000 1.188 347 I CA -1.410 59.864 61.300 -0.045 0.000 1.014 347 I CB 1.851 39.850 38.000 -0.001 0.000 1.242 347 I HN 0.680 nan 8.210 nan 0.000 0.430 348 A N 6.283 129.094 122.820 -0.014 0.000 2.511 348 A HA 0.403 4.722 4.320 -0.003 0.000 0.242 348 A C 0.456 178.053 177.584 0.022 0.000 1.069 348 A CA -0.209 51.817 52.037 -0.019 0.000 0.763 348 A CB 0.170 19.149 19.000 -0.035 0.000 1.001 348 A HN 0.707 nan 8.150 nan 0.000 0.498 349 M N 2.051 121.651 119.600 0.000 0.000 2.252 349 M HA 0.170 4.648 4.480 -0.003 0.000 0.333 349 M C 0.861 177.126 176.300 -0.058 0.000 1.111 349 M CA 0.670 55.984 55.300 0.023 0.000 1.140 349 M CB 0.401 32.969 32.600 -0.054 0.000 1.538 349 M HN 0.962 nan 8.290 nan 0.000 0.448 350 S N 0.646 116.277 115.700 -0.116 0.000 2.667 350 S HA 0.461 4.930 4.470 -0.003 0.000 0.292 350 S C 0.232 174.679 174.600 -0.256 0.000 1.126 350 S CA -0.908 57.136 58.200 -0.261 0.000 0.881 350 S CB 1.736 64.635 63.200 -0.503 0.000 1.132 350 S HN 0.620 nan 8.310 nan 0.000 0.492 351 D N 0.247 120.503 120.400 -0.240 0.000 2.269 351 D HA -0.037 4.601 4.640 -0.003 0.000 0.208 351 D C 1.810 177.971 176.300 -0.232 0.000 0.963 351 D CA 0.611 54.490 54.000 -0.203 0.000 0.864 351 D CB -0.071 40.639 40.800 -0.150 0.000 0.936 351 D HN 0.604 nan 8.370 nan 0.000 0.505 352 R N -0.071 120.220 120.500 -0.349 0.000 2.066 352 R HA -0.161 4.178 4.340 -0.003 0.000 0.232 352 R C 1.946 177.812 176.300 -0.723 0.000 1.131 352 R CA 1.041 56.862 56.100 -0.464 0.000 0.955 352 R CB -0.164 29.810 30.300 -0.543 0.000 0.851 352 R HN 0.093 nan 8.270 nan 0.000 0.432 353 Y N 1.102 120.980 120.300 -0.704 0.000 2.200 353 Y HA -0.121 4.427 4.550 -0.003 0.000 0.290 353 Y C 2.340 178.072 175.900 -0.280 0.000 1.137 353 Y CA 1.199 58.890 58.100 -0.682 0.000 1.163 353 Y CB -0.628 37.597 38.460 -0.391 0.000 0.988 353 Y HN 0.092 nan 8.280 nan 0.000 0.518 354 K N 0.007 120.364 120.400 -0.073 0.000 2.063 354 K HA -0.206 4.112 4.320 -0.003 0.000 0.208 354 K C 2.084 178.723 176.600 0.065 0.000 1.048 354 K CA 1.263 57.505 56.287 -0.076 0.000 0.928 354 K CB -0.447 31.889 32.500 -0.273 0.000 0.713 354 K HN 0.190 nan 8.250 nan 0.000 0.442 355 L N 0.421 121.665 121.223 0.036 0.000 2.046 355 L HA -0.156 4.183 4.340 -0.003 0.000 0.208 355 L C 1.755 178.846 176.870 0.368 0.000 1.077 355 L CA 1.656 56.589 54.840 0.155 0.000 0.747 355 L CB -0.672 41.465 42.059 0.129 0.000 0.896 355 L HN 0.323 nan 8.230 nan 0.000 0.432 356 W N -0.950 120.488 121.300 0.230 0.000 2.317 356 W HA -0.185 4.473 4.660 -0.004 0.000 0.318 356 W C 2.816 179.503 176.519 0.280 0.000 1.227 356 W CA 1.510 59.032 57.345 0.296 0.000 1.269 356 W CB -1.530 28.040 29.460 0.183 0.000 1.155 356 W HN 0.087 nan 8.180 nan 0.000 0.484 357 V N 0.476 120.678 119.914 0.480 0.000 2.591 357 V HA -0.193 3.926 4.120 -0.003 0.000 0.249 357 V C 1.892 178.160 176.094 0.290 0.000 1.053 357 V CA 2.221 64.735 62.300 0.356 0.000 1.068 357 V CB -0.502 31.519 31.823 0.330 0.000 0.689 357 V HN -0.096 nan 8.190 nan 0.000 0.462 358 D N 0.268 120.847 120.400 0.299 0.000 2.097 358 D HA -0.155 4.483 4.640 -0.003 0.000 0.195 358 D C 2.341 178.734 176.300 0.154 0.000 0.989 358 D CA 2.198 56.335 54.000 0.227 0.000 0.827 358 D CB -0.479 40.443 40.800 0.203 0.000 0.966 358 D HN 0.677 nan 8.370 nan 0.000 0.456 359 T N -1.617 113.030 114.554 0.154 0.000 2.777 359 T HA -0.132 4.216 4.350 -0.003 0.000 0.266 359 T C 2.415 177.137 174.700 0.037 0.000 1.040 359 T CA 1.027 63.160 62.100 0.055 0.000 1.141 359 T CB -0.903 67.955 68.868 -0.016 0.000 0.868 359 T HN 0.120 nan 8.240 nan 0.000 0.444 360 C N 2.459 121.839 119.300 0.133 0.000 2.435 360 C HA 0.037 4.496 4.460 -0.003 0.000 0.279 360 C C 3.356 178.410 174.990 0.106 0.000 1.321 360 C CA 0.978 60.067 59.018 0.119 0.000 1.752 360 C CB -1.349 26.523 27.740 0.220 0.000 1.959 360 C HN 0.823 nan 8.230 nan 0.000 0.500 361 S N 0.725 116.497 115.700 0.121 0.000 2.547 361 S HA -0.098 4.371 4.470 -0.003 0.000 0.235 361 S C 1.275 175.921 174.600 0.076 0.000 0.980 361 S CA 1.131 59.392 58.200 0.103 0.000 0.941 361 S CB -0.619 62.634 63.200 0.089 0.000 0.763 361 S HN 0.741 nan 8.310 nan 0.000 0.532 362 E N 1.002 121.229 120.200 0.045 0.000 2.442 362 E HA 0.207 4.556 4.350 -0.003 0.000 0.195 362 E C 0.915 177.511 176.600 -0.007 0.000 1.030 362 E CA 0.010 56.422 56.400 0.021 0.000 0.869 362 E CB -0.050 29.648 29.700 -0.004 0.000 0.857 362 E HN 0.828 nan 8.360 nan 0.000 0.505 363 I N -1.777 118.757 120.570 -0.061 0.000 2.938 363 I HA -0.009 4.159 4.170 -0.003 0.000 0.285 363 I C -0.277 175.824 176.117 -0.028 0.000 1.182 363 I CA -0.612 60.556 61.300 -0.221 0.000 1.388 363 I CB 0.092 37.769 38.000 -0.539 0.000 1.390 363 I HN -0.021 nan 8.210 nan 0.000 0.600 364 F N 3.499 123.532 119.950 0.137 0.000 3.090 364 F HA -0.154 4.372 4.527 -0.002 0.000 0.282 364 F C 1.488 177.454 175.800 0.277 0.000 0.923 364 F CA 1.112 59.258 58.000 0.244 0.000 0.977 364 F CB -2.266 36.889 39.000 0.257 0.000 0.954 364 F HN 1.066 nan 8.300 nan 0.000 0.695 365 G N -1.726 107.246 108.800 0.287 0.000 2.176 365 G HA2 0.297 4.255 3.960 -0.003 0.000 0.253 365 G HA3 0.297 4.255 3.960 -0.003 0.000 0.253 365 G C 0.974 175.963 174.900 0.148 0.000 0.979 365 G CA 0.708 45.920 45.100 0.187 0.000 0.641 365 G HN 2.397 nan 8.290 nan 0.000 0.530 366 G N -1.199 107.698 108.800 0.162 0.000 3.014 366 G HA2 0.347 4.305 3.960 -0.003 0.000 0.683 366 G HA3 0.347 4.305 3.960 -0.003 0.000 0.683 366 G C -0.667 174.311 174.900 0.131 0.000 1.271 366 G CA -0.322 44.850 45.100 0.120 0.000 0.843 366 G HN 1.201 nan 8.290 nan 0.000 0.612 367 L N 2.635 123.920 121.223 0.104 0.000 2.298 367 L HA 0.409 4.748 4.340 -0.003 0.000 0.284 367 L C 0.602 177.494 176.870 0.036 0.000 1.013 367 L CA -1.057 53.824 54.840 0.069 0.000 0.824 367 L CB 1.512 43.614 42.059 0.071 0.000 1.221 367 L HN 0.590 nan 8.230 nan 0.000 0.418 368 D N 3.027 123.441 120.400 0.024 0.000 2.183 368 D HA 0.083 4.722 4.640 -0.003 0.000 0.203 368 D C 0.534 176.828 176.300 -0.009 0.000 0.969 368 D CA 1.486 55.495 54.000 0.014 0.000 0.842 368 D CB 0.804 41.623 40.800 0.031 0.000 0.957 368 D HN 0.357 nan 8.370 nan 0.000 0.484 369 I N 0.975 121.535 120.570 -0.017 0.000 2.478 369 I HA 0.248 4.416 4.170 -0.003 0.000 0.287 369 I C -0.311 175.792 176.117 -0.023 0.000 1.042 369 I CA -0.602 60.684 61.300 -0.022 0.000 1.067 369 I CB 2.191 40.177 38.000 -0.025 0.000 1.233 369 I HN 0.065 nan 8.210 nan 0.000 0.431 370 C N 4.004 123.310 119.300 0.009 0.000 3.306 370 C HA 0.996 5.454 4.460 -0.003 0.000 0.335 370 C C -1.138 173.906 174.990 0.089 0.000 1.382 370 C CA -0.455 58.593 59.018 0.049 0.000 1.254 370 C CB 1.182 28.971 27.740 0.080 0.000 1.555 370 C HN 1.018 nan 8.230 nan 0.000 0.463 371 A N 0.582 123.483 122.820 0.135 0.000 2.594 371 A HA 0.860 5.178 4.320 -0.003 0.000 0.295 371 A C -1.546 176.147 177.584 0.183 0.000 1.071 371 A CA -0.458 51.671 52.037 0.153 0.000 0.685 371 A CB 1.391 20.474 19.000 0.139 0.000 1.285 371 A HN 1.874 nan 8.150 nan 0.000 0.405 372 V N 1.076 121.104 119.914 0.189 0.000 2.495 372 V HA 0.557 4.675 4.120 -0.003 0.000 0.298 372 V C -0.327 175.856 176.094 0.149 0.000 1.031 372 V CA -0.433 61.971 62.300 0.174 0.000 0.871 372 V CB 1.552 33.507 31.823 0.220 0.000 0.988 372 V HN 0.951 nan 8.190 nan 0.000 0.432 373 E N 2.723 122.986 120.200 0.105 0.000 2.166 373 E HA 0.770 5.118 4.350 -0.003 0.000 0.275 373 E C -0.489 176.134 176.600 0.039 0.000 0.941 373 E CA -0.125 56.335 56.400 0.100 0.000 0.784 373 E CB 1.735 31.504 29.700 0.115 0.000 1.115 373 E HN 0.956 nan 8.360 nan 0.000 0.399 374 A N 4.169 127.034 122.820 0.074 0.000 2.475 374 A HA 0.667 4.985 4.320 -0.003 0.000 0.301 374 A C -1.467 176.178 177.584 0.103 0.000 1.059 374 A CA -0.731 51.322 52.037 0.027 0.000 0.710 374 A CB 0.937 19.933 19.000 -0.008 0.000 1.288 374 A HN 0.584 nan 8.150 nan 0.000 0.408 375 L N 1.496 122.769 121.223 0.083 0.000 2.317 375 L HA 0.442 4.780 4.340 -0.003 0.000 0.281 375 L C -0.417 176.496 176.870 0.072 0.000 1.024 375 L CA -0.723 54.163 54.840 0.076 0.000 0.810 375 L CB 1.683 43.762 42.059 0.034 0.000 1.240 375 L HN 0.898 nan 8.230 nan 0.000 0.427 376 H N 1.605 120.566 119.070 -0.182 0.000 2.597 376 H HA 0.437 4.991 4.556 -0.003 0.000 0.303 376 H C 0.254 175.432 175.328 -0.251 0.000 1.057 376 H CA -0.303 55.554 56.048 -0.319 0.000 1.261 376 H CB 1.273 30.483 29.762 -0.919 0.000 1.397 376 H HN 0.694 nan 8.280 nan 0.000 0.461 377 G N 3.220 111.805 108.800 -0.359 0.000 2.569 377 G HA2 0.020 3.978 3.960 -0.003 0.000 0.249 377 G HA3 0.020 3.978 3.960 -0.003 0.000 0.249 377 G C 0.364 175.141 174.900 -0.205 0.000 1.216 377 G CA -0.705 44.272 45.100 -0.204 0.000 0.845 377 G HN 0.787 nan 8.290 nan 0.000 0.568 378 K N -0.047 120.309 120.400 -0.074 0.000 2.515 378 K HA -0.066 4.253 4.320 -0.003 0.000 0.196 378 K C 1.139 177.736 176.600 -0.006 0.000 1.038 378 K CA 1.079 57.366 56.287 -0.000 0.000 0.967 378 K CB 0.260 32.778 32.500 0.030 0.000 0.780 378 K HN 0.667 nan 8.250 nan 0.000 0.483 379 D N -0.861 119.508 120.400 -0.052 0.000 2.368 379 D HA 0.028 4.666 4.640 -0.003 0.000 0.218 379 D C 0.986 177.248 176.300 -0.064 0.000 1.112 379 D CA 0.471 54.451 54.000 -0.033 0.000 0.834 379 D CB 0.333 41.121 40.800 -0.019 0.000 0.953 379 D HN 0.182 nan 8.370 nan 0.000 0.505 380 G N 0.779 109.490 108.800 -0.148 0.000 2.179 380 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.260 380 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.260 380 G C 0.238 174.958 174.900 -0.300 0.000 0.977 380 G CA -0.050 44.959 45.100 -0.151 0.000 0.641 380 G HN 0.448 nan 8.290 nan 0.000 0.533 381 R N 0.526 120.799 120.500 -0.379 0.000 2.486 381 R HA 0.507 4.845 4.340 -0.003 0.000 0.286 381 R C -0.874 175.093 176.300 -0.555 0.000 0.999 381 R CA -0.764 55.114 56.100 -0.370 0.000 0.993 381 R CB 0.890 30.999 30.300 -0.317 0.000 1.084 381 R HN 0.149 nan 8.270 nan 0.000 0.487 382 D N 1.347 121.503 120.400 -0.407 0.000 2.181 382 D HA 0.283 4.921 4.640 -0.003 0.000 0.248 382 D C -0.395 175.533 176.300 -0.619 0.000 1.020 382 D CA -0.070 53.778 54.000 -0.254 0.000 0.891 382 D CB 1.362 42.264 40.800 0.171 0.000 1.187 382 D HN 0.435 nan 8.370 nan 0.000 0.443 383 H N 1.457 120.453 119.070 -0.124 0.000 3.177 383 H HA 0.292 4.846 4.556 -0.003 0.000 0.314 383 H C -0.045 175.148 175.328 -0.226 0.000 1.059 383 H CA -0.390 55.556 56.048 -0.170 0.000 1.515 383 H CB 0.979 30.667 29.762 -0.124 0.000 1.672 383 H HN 0.222 nan 8.280 nan 0.000 0.514 384 I N 4.704 125.084 120.570 -0.317 0.000 2.598 384 I HA -0.053 4.116 4.170 -0.003 0.000 0.284 384 I C 1.780 177.819 176.117 -0.131 0.000 1.140 384 I CA 0.385 61.449 61.300 -0.394 0.000 1.420 384 I CB 0.604 38.123 38.000 -0.801 0.000 1.387 384 I HN 0.634 nan 8.210 nan 0.000 0.553 385 I N 2.189 122.752 120.570 -0.012 0.000 4.288 385 I HA 0.454 4.622 4.170 -0.003 0.000 0.331 385 I C 0.385 176.639 176.117 0.228 0.000 1.322 385 I CA 0.073 61.460 61.300 0.145 0.000 1.149 385 I CB 0.510 38.582 38.000 0.119 0.000 1.112 385 I HN 0.621 nan 8.210 nan 0.000 0.403 386 E N 0.638 120.921 120.200 0.138 0.000 2.392 386 E HA 0.433 4.782 4.350 -0.003 0.000 0.281 386 E C -1.974 174.718 176.600 0.154 0.000 1.088 386 E CA -0.712 55.802 56.400 0.189 0.000 0.850 386 E CB 3.196 33.019 29.700 0.205 0.000 1.267 386 E HN -0.039 nan 8.360 nan 0.000 0.438 387 V N 3.483 123.521 119.914 0.207 0.000 2.531 387 V HA 0.702 4.820 4.120 -0.003 0.000 0.301 387 V C -0.911 175.432 176.094 0.414 0.000 1.034 387 V CA -0.275 62.181 62.300 0.260 0.000 0.865 387 V CB 1.416 33.387 31.823 0.247 0.000 0.995 387 V HN 0.555 nan 8.190 nan 0.000 0.424 388 V N 4.355 124.491 119.914 0.370 0.000 2.850 388 V HA 1.049 5.167 4.120 -0.003 0.000 0.315 388 V C 0.584 176.804 176.094 0.210 0.000 1.064 388 V CA 0.315 62.846 62.300 0.386 0.000 0.979 388 V CB 1.158 33.132 31.823 0.252 0.000 1.039 388 V HN 1.024 nan 8.190 nan 0.000 0.452 389 G N 0.878 109.659 108.800 -0.031 0.000 2.849 389 G HA2 0.381 4.340 3.960 -0.003 0.000 0.174 389 G HA3 0.381 4.340 3.960 -0.003 0.000 0.174 389 G C 0.993 175.785 174.900 -0.180 0.000 1.370 389 G CA 0.155 45.029 45.100 -0.377 0.000 1.040 389 G HN 1.451 nan 8.290 nan 0.000 0.582 390 S N -0.718 114.863 115.700 -0.198 0.000 2.537 390 S HA -0.108 4.360 4.470 -0.003 0.000 0.240 390 S C 1.887 176.424 174.600 -0.105 0.000 0.981 390 S CA 1.545 59.677 58.200 -0.113 0.000 0.948 390 S CB -0.342 62.800 63.200 -0.097 0.000 0.759 390 S HN 0.914 nan 8.310 nan 0.000 0.531 391 S N 1.290 116.906 115.700 -0.140 0.000 2.605 391 S HA 0.275 4.743 4.470 -0.003 0.000 0.217 391 S C 0.728 175.241 174.600 -0.146 0.000 0.958 391 S CA -0.618 57.458 58.200 -0.208 0.000 0.919 391 S CB -0.912 62.007 63.200 -0.469 0.000 0.780 391 S HN 0.748 nan 8.310 nan 0.000 0.507 392 M N 2.204 121.773 119.600 -0.052 0.000 2.260 392 M HA 0.324 4.803 4.480 -0.003 0.000 0.348 392 M C -2.435 173.877 176.300 0.020 0.000 1.342 392 M CA -1.195 54.115 55.300 0.016 0.000 1.040 392 M CB -0.413 32.217 32.600 0.050 0.000 1.810 392 M HN -0.084 nan 8.290 nan 0.000 0.453 393 P HA 0.169 nan 4.420 nan 0.000 0.271 393 P C -1.135 176.183 177.300 0.030 0.000 1.218 393 P CA -0.122 62.998 63.100 0.033 0.000 0.780 393 P CB 0.675 32.401 31.700 0.042 0.000 0.901 394 L N 3.978 125.212 121.223 0.020 0.000 2.276 394 L HA 0.494 4.833 4.340 -0.003 0.000 0.286 394 L C 0.872 177.718 176.870 -0.040 0.000 1.061 394 L CA -0.708 54.137 54.840 0.008 0.000 0.807 394 L CB 0.455 42.519 42.059 0.008 0.000 1.177 394 L HN 0.389 nan 8.230 nan 0.000 0.429 395 I N -0.477 120.034 120.570 -0.098 0.000 3.206 395 I HA 1.000 5.169 4.170 -0.003 0.000 0.313 395 I C 0.450 176.311 176.117 -0.427 0.000 1.103 395 I CA -0.632 60.531 61.300 -0.228 0.000 0.985 395 I CB 2.049 39.894 38.000 -0.259 0.000 1.240 395 I HN 0.678 nan 8.210 nan 0.000 0.464 396 G N 2.108 110.623 108.800 -0.475 0.000 2.741 396 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.222 396 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.222 396 G C -0.296 174.453 174.900 -0.253 0.000 1.364 396 G CA 0.176 44.977 45.100 -0.499 0.000 0.866 396 G HN 0.852 nan 8.290 nan 0.000 0.555 397 D N 0.536 120.778 120.400 -0.264 0.000 2.319 397 D HA 0.094 4.733 4.640 -0.003 0.000 0.230 397 D C 0.726 176.759 176.300 -0.446 0.000 1.094 397 D CA 0.450 54.246 54.000 -0.340 0.000 0.856 397 D CB -0.032 40.543 40.800 -0.375 0.000 0.915 397 D HN 0.470 nan 8.370 nan 0.000 0.517 398 H N -0.033 119.078 119.070 0.069 0.000 2.575 398 H HA 0.199 4.753 4.556 -0.003 0.000 0.256 398 H C 1.299 176.657 175.328 0.049 0.000 1.162 398 H CA -0.136 55.959 56.048 0.078 0.000 0.969 398 H CB 0.524 30.364 29.762 0.129 0.000 1.796 398 H HN 0.164 nan 8.280 nan 0.000 0.607 399 Q N 0.472 120.315 119.800 0.071 0.000 2.096 399 Q HA -0.180 4.158 4.340 -0.003 0.000 0.204 399 Q C 1.650 177.649 176.000 -0.002 0.000 0.982 399 Q CA 2.059 57.875 55.803 0.020 0.000 0.850 399 Q CB 0.186 28.907 28.738 -0.028 0.000 0.901 399 Q HN 0.371 nan 8.270 nan 0.000 0.422 400 D N 0.555 120.971 120.400 0.027 0.000 2.123 400 D HA -0.233 4.405 4.640 -0.003 0.000 0.196 400 D C 1.799 178.134 176.300 0.059 0.000 0.992 400 D CA 1.407 55.439 54.000 0.053 0.000 0.833 400 D CB 0.000 40.864 40.800 0.106 0.000 0.954 400 D HN 0.277 nan 8.370 nan 0.000 0.455 401 E N -0.329 119.922 120.200 0.085 0.000 2.077 401 E HA -0.214 4.135 4.350 -0.003 0.000 0.193 401 E C 1.394 178.016 176.600 0.036 0.000 0.989 401 E CA 1.362 57.804 56.400 0.070 0.000 0.800 401 E CB -0.037 29.712 29.700 0.080 0.000 0.746 401 E HN 0.302 nan 8.360 nan 0.000 0.452 402 D N 0.612 121.038 120.400 0.043 0.000 2.149 402 D HA -0.148 4.490 4.640 -0.003 0.000 0.198 402 D C 1.826 178.120 176.300 -0.010 0.000 0.990 402 D CA 1.079 55.098 54.000 0.031 0.000 0.839 402 D CB -0.078 40.756 40.800 0.057 0.000 0.948 402 D HN 0.209 nan 8.370 nan 0.000 0.460 403 K N 0.325 120.657 120.400 -0.114 0.000 2.057 403 K HA -0.118 4.201 4.320 -0.003 0.000 0.207 403 K C 2.244 178.748 176.600 -0.159 0.000 1.049 403 K CA 0.889 57.016 56.287 -0.267 0.000 0.931 403 K CB -0.065 31.864 32.500 -0.950 0.000 0.714 403 K HN 0.230 nan 8.250 nan 0.000 0.440 404 Q N 0.593 120.345 119.800 -0.080 0.000 2.119 404 Q HA -0.081 4.257 4.340 -0.003 0.000 0.201 404 Q C 2.157 178.144 176.000 -0.020 0.000 0.972 404 Q CA 1.004 56.808 55.803 0.002 0.000 0.847 404 Q CB -0.053 28.718 28.738 0.055 0.000 0.903 404 Q HN 0.301 nan 8.270 nan 0.000 0.433 405 L N 0.207 121.426 121.223 -0.007 0.000 2.093 405 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 405 L C 2.242 179.109 176.870 -0.004 0.000 1.085 405 L CA 0.844 55.680 54.840 -0.006 0.000 0.755 405 L CB -0.262 41.798 42.059 0.001 0.000 0.904 405 L HN 0.263 nan 8.230 nan 0.000 0.435 406 I N -1.056 119.527 120.570 0.020 0.000 2.286 406 I HA -0.259 3.910 4.170 -0.003 0.000 0.248 406 I C 2.448 178.568 176.117 0.005 0.000 1.115 406 I CA 0.901 62.226 61.300 0.041 0.000 1.392 406 I CB -0.163 37.916 38.000 0.131 0.000 1.065 406 I HN 0.014 nan 8.210 nan 0.000 0.418 407 V N 0.695 120.561 119.914 -0.080 0.000 2.287 407 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 407 V C 2.520 178.543 176.094 -0.119 0.000 1.053 407 V CA 1.815 63.911 62.300 -0.340 0.000 1.027 407 V CB -0.580 30.914 31.823 -0.547 0.000 0.646 407 V HN 0.401 nan 8.190 nan 0.000 0.447 408 E N -0.251 119.906 120.200 -0.071 0.000 2.077 408 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 408 E C 2.080 178.669 176.600 -0.019 0.000 0.989 408 E CA 1.131 57.512 56.400 -0.032 0.000 0.800 408 E CB -0.576 29.109 29.700 -0.026 0.000 0.746 408 E HN 0.473 nan 8.360 nan 0.000 0.452 409 L N 0.734 121.949 121.223 -0.013 0.000 2.017 409 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 409 L C 2.265 179.122 176.870 -0.022 0.000 1.073 409 L CA 1.433 56.267 54.840 -0.009 0.000 0.745 409 L CB -0.754 41.306 42.059 0.000 0.000 0.894 409 L HN -0.093 nan 8.230 nan 0.000 0.432 410 V N -1.018 118.896 119.914 0.000 0.000 2.255 410 V HA -0.293 3.825 4.120 -0.003 0.000 0.247 410 V C 2.601 178.584 176.094 -0.184 0.000 1.051 410 V CA 1.731 63.988 62.300 -0.072 0.000 1.018 410 V CB -0.654 31.248 31.823 0.132 0.000 0.641 410 V HN 0.358 nan 8.190 nan 0.000 0.445 411 V N 0.727 120.634 119.914 -0.012 0.000 2.282 411 V HA -0.297 3.821 4.120 -0.003 0.000 0.249 411 V C 2.392 178.412 176.094 -0.123 0.000 1.057 411 V CA 2.358 64.630 62.300 -0.047 0.000 1.032 411 V CB -0.828 31.014 31.823 0.031 0.000 0.645 411 V HN 0.598 nan 8.190 nan 0.000 0.447 412 N N -0.131 118.517 118.700 -0.088 0.000 2.084 412 N HA -0.150 4.588 4.740 -0.003 0.000 0.190 412 N C 1.873 177.326 175.510 -0.095 0.000 1.030 412 N CA 1.166 54.169 53.050 -0.079 0.000 0.849 412 N CB -0.330 38.133 38.487 -0.040 0.000 1.012 412 N HN 0.356 nan 8.380 nan 0.000 0.423 413 K N 0.991 121.322 120.400 -0.114 0.000 2.057 413 K HA 0.026 4.344 4.320 -0.003 0.000 0.207 413 K C 2.072 178.572 176.600 -0.166 0.000 1.049 413 K CA 0.741 56.982 56.287 -0.077 0.000 0.931 413 K CB -0.337 32.172 32.500 0.014 0.000 0.714 413 K HN 0.290 nan 8.250 nan 0.000 0.440 414 M N 0.193 119.519 119.600 -0.456 0.000 2.213 414 M HA -0.123 4.355 4.480 -0.003 0.000 0.263 414 M C 1.825 178.032 176.300 -0.155 0.000 1.062 414 M CA 1.403 56.461 55.300 -0.404 0.000 1.105 414 M CB -0.384 31.920 32.600 -0.494 0.000 1.385 414 M HN 0.010 nan 8.290 nan 0.000 0.417 415 T N 0.621 115.072 114.554 -0.171 0.000 2.946 415 T HA -0.136 4.212 4.350 -0.003 0.000 0.271 415 T C 0.667 175.329 174.700 -0.064 0.000 1.104 415 T CA 0.922 62.907 62.100 -0.193 0.000 1.114 415 T CB -0.247 68.463 68.868 -0.263 0.000 0.867 415 T HN 0.508 nan 8.240 nan 0.000 0.513 416 Q N 1.144 120.938 119.800 -0.010 0.000 2.810 416 Q HA 0.621 4.959 4.340 -0.003 0.000 0.236 416 Q C -0.274 175.772 176.000 0.076 0.000 1.278 416 Q CA -0.483 55.348 55.803 0.047 0.000 1.065 416 Q CB 0.469 29.238 28.738 0.052 0.000 1.364 416 Q HN 0.394 nan 8.270 nan 0.000 0.570 417 A N 0.000 122.868 122.820 0.079 0.000 2.254 417 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 417 A CA 0.000 52.090 52.037 0.087 0.000 0.836 417 A CB 0.000 19.066 19.000 0.110 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486