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 1pk8_1_B DATA FIRST_RESID 113 DATA SEQUENCE ARVLLVIDEP HTDWAKYFKG KKIHGEIDIK VEQAEFSDLN LVAHANGGFS DATA SEQUENCE VDMEXXXXXX XXVRSLKPDF VLIRQHAFSM ARNGDYRSLV IGLQYAGIPS DATA SEQUENCE VNSLHSVYNF CDKPWVFAQM VRLHKKLGTE EFPLIDQTFY PNHKEMLSST DATA SEQUENCE TYPVVVKMGH AHSGMGKVKV DNQHDFQDIA SVVALTKTYA TAEPFIDAKY DATA SEQUENCE DVRVQKIGQN YKAYMRTXXX XXWKTNTGSA MLEQIAMSDR 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 0.000 177.593 177.584 0.016 0.000 1.274 113 A CA 0.000 52.047 52.037 0.017 0.000 0.836 113 A CB 0.000 19.007 19.000 0.012 0.000 0.831 114 R N 1.101 121.608 120.500 0.013 0.000 2.390 114 R HA 0.464 4.804 4.340 -0.000 0.000 0.291 114 R C -0.267 176.029 176.300 -0.006 0.000 1.070 114 R CA -0.452 55.656 56.100 0.013 0.000 1.014 114 R CB 1.183 31.487 30.300 0.007 0.000 1.007 114 R HN 0.492 nan 8.270 nan 0.000 0.466 115 V N 5.078 124.999 119.914 0.011 0.000 2.383 115 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 115 V C -0.105 175.985 176.094 -0.006 0.000 1.036 115 V CA -0.765 61.533 62.300 -0.005 0.000 0.889 115 V CB 1.343 33.173 31.823 0.012 0.000 0.985 115 V HN 0.457 nan 8.190 nan 0.000 0.459 116 L N 6.875 128.051 121.223 -0.078 0.000 2.298 116 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 116 L C -0.791 176.008 176.870 -0.117 0.000 1.013 116 L CA -0.343 54.429 54.840 -0.113 0.000 0.824 116 L CB 1.436 43.294 42.059 -0.335 0.000 1.221 116 L HN 0.620 nan 8.230 nan 0.000 0.418 117 L N 6.538 127.722 121.223 -0.064 0.000 2.276 117 L HA 0.621 4.961 4.340 -0.000 0.000 0.286 117 L C -1.029 175.753 176.870 -0.147 0.000 1.061 117 L CA 0.016 54.805 54.840 -0.085 0.000 0.807 117 L CB 1.452 43.481 42.059 -0.048 0.000 1.177 117 L HN 0.432 nan 8.230 nan 0.000 0.429 118 V N 7.106 126.910 119.914 -0.183 0.000 2.384 118 V HA 0.407 4.527 4.120 -0.000 0.000 0.287 118 V C 0.170 176.112 176.094 -0.253 0.000 1.020 118 V CA -0.429 61.702 62.300 -0.283 0.000 0.850 118 V CB 1.446 33.034 31.823 -0.392 0.000 0.987 118 V HN 0.610 nan 8.190 nan 0.000 0.436 119 I N 4.982 125.356 120.570 -0.326 0.000 2.291 119 I HA 0.534 4.704 4.170 -0.000 0.000 0.290 119 I C -0.460 175.458 176.117 -0.332 0.000 1.050 119 I CA 0.320 61.370 61.300 -0.417 0.000 1.245 119 I CB 0.871 38.428 38.000 -0.738 0.000 1.405 119 I HN 0.611 nan 8.210 nan 0.000 0.478 120 D N 4.732 125.021 120.400 -0.184 0.000 2.694 120 D HA 0.164 4.804 4.640 -0.000 0.000 0.260 120 D C -0.931 175.387 176.300 0.030 0.000 1.250 120 D CA -0.547 53.431 54.000 -0.036 0.000 0.763 120 D CB 1.569 42.446 40.800 0.129 0.000 1.311 120 D HN 0.513 nan 8.370 nan 0.000 0.420 121 E N 0.905 121.160 120.200 0.091 0.000 2.409 121 E HA 0.238 4.588 4.350 -0.000 0.000 0.257 121 E C -1.675 174.971 176.600 0.075 0.000 1.150 121 E CA -1.279 55.184 56.400 0.105 0.000 0.942 121 E CB 0.746 30.602 29.700 0.261 0.000 0.979 121 E HN 0.204 nan 8.360 nan 0.000 0.447 122 P HA -0.128 nan 4.420 nan 0.000 0.237 122 P C 0.245 177.455 177.300 -0.150 0.000 1.178 122 P CA 1.081 64.109 63.100 -0.119 0.000 0.766 122 P CB -0.020 31.581 31.700 -0.166 0.000 0.876 123 H N -0.677 118.407 119.070 0.024 0.000 2.518 123 H HA 0.027 4.583 4.556 -0.001 0.000 0.289 123 H C 0.312 175.625 175.328 -0.026 0.000 1.051 123 H CA 0.914 56.963 56.048 0.001 0.000 1.280 123 H CB -0.749 29.012 29.762 -0.002 0.000 1.380 123 H HN 0.076 nan 8.280 nan 0.000 0.566 124 T N 0.608 115.197 114.554 0.059 0.000 2.770 124 T HA 0.091 4.441 4.350 -0.000 0.000 0.283 124 T C -0.495 174.135 174.700 -0.117 0.000 0.988 124 T CA -0.810 61.216 62.100 -0.123 0.000 0.957 124 T CB 1.409 70.064 68.868 -0.356 0.000 0.930 124 T HN 0.163 nan 8.240 nan 0.000 0.443 125 D N 2.211 122.575 120.400 -0.061 0.000 2.558 125 D HA 0.189 4.828 4.640 -0.000 0.000 0.221 125 D C 0.363 176.739 176.300 0.127 0.000 1.143 125 D CA -0.631 53.391 54.000 0.038 0.000 1.010 125 D CB 0.045 40.855 40.800 0.017 0.000 1.068 125 D HN 0.589 nan 8.370 nan 0.000 0.511 126 W N 2.658 124.102 121.300 0.240 0.000 2.350 126 W HA -0.141 4.518 4.660 -0.000 0.000 0.289 126 W C 2.383 179.128 176.519 0.376 0.000 1.215 126 W CA 0.810 58.358 57.345 0.339 0.000 1.236 126 W CB -0.162 29.459 29.460 0.268 0.000 1.130 126 W HN 0.480 nan 8.180 nan 0.000 0.541 127 A N 0.649 123.716 122.820 0.411 0.000 1.940 127 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 127 A C 2.036 179.763 177.584 0.238 0.000 1.176 127 A CA 2.112 54.320 52.037 0.285 0.000 0.631 127 A CB -0.862 18.232 19.000 0.157 0.000 0.814 127 A HN 0.355 nan 8.150 nan 0.000 0.446 128 K N -1.567 118.920 120.400 0.145 0.000 2.026 128 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 128 K C 1.767 178.340 176.600 -0.045 0.000 1.048 128 K CA 1.753 58.035 56.287 -0.009 0.000 0.929 128 K CB -0.395 32.009 32.500 -0.160 0.000 0.713 128 K HN 0.490 nan 8.250 nan 0.000 0.439 129 Y N -0.484 119.824 120.300 0.012 0.000 2.421 129 Y HA -0.116 4.434 4.550 -0.000 0.000 0.292 129 Y C 1.640 177.472 175.900 -0.112 0.000 1.136 129 Y CA 1.087 59.137 58.100 -0.083 0.000 1.255 129 Y CB -0.005 38.346 38.460 -0.182 0.000 0.991 129 Y HN 0.051 nan 8.280 nan 0.000 0.552 130 F N -0.144 119.944 119.950 0.230 0.000 2.746 130 F HA 0.134 4.661 4.527 -0.001 0.000 0.297 130 F C 1.206 177.054 175.800 0.079 0.000 1.113 130 F CA -0.187 57.906 58.000 0.153 0.000 1.367 130 F CB 0.020 39.113 39.000 0.154 0.000 1.111 130 F HN -0.319 nan 8.300 nan 0.000 0.590 131 K N 0.412 120.930 120.400 0.196 0.000 2.491 131 K HA 0.208 4.528 4.320 -0.000 0.000 0.279 131 K C 1.282 177.926 176.600 0.075 0.000 1.026 131 K CA 1.144 57.497 56.287 0.110 0.000 1.070 131 K CB 0.018 32.548 32.500 0.050 0.000 0.887 131 K HN 0.420 nan 8.250 nan 0.000 0.481 132 G N 3.356 112.198 108.800 0.070 0.000 2.299 132 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.237 132 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.237 132 G C -0.337 174.598 174.900 0.059 0.000 1.027 132 G CA -0.086 45.043 45.100 0.049 0.000 0.619 132 G HN 0.565 nan 8.290 nan 0.000 0.513 133 K N 1.608 122.063 120.400 0.090 0.000 2.412 133 K HA 0.451 4.771 4.320 -0.000 0.000 0.281 133 K C 0.348 177.000 176.600 0.087 0.000 1.027 133 K CA 0.567 56.911 56.287 0.095 0.000 0.989 133 K CB 0.920 33.516 32.500 0.159 0.000 0.935 133 K HN 0.550 nan 8.250 nan 0.000 0.475 134 K N 2.354 122.787 120.400 0.054 0.000 2.469 134 K HA 0.477 4.797 4.320 -0.000 0.000 0.254 134 K C -0.190 176.417 176.600 0.012 0.000 0.939 134 K CA -0.714 55.596 56.287 0.038 0.000 0.812 134 K CB 1.831 34.355 32.500 0.039 0.000 1.301 134 K HN 0.360 nan 8.250 nan 0.000 0.433 135 I N 2.650 123.214 120.570 -0.010 0.000 2.395 135 I HA 0.107 4.277 4.170 -0.000 0.000 0.289 135 I C 0.343 176.450 176.117 -0.016 0.000 1.023 135 I CA 0.025 61.269 61.300 -0.094 0.000 1.350 135 I CB 0.322 38.235 38.000 -0.144 0.000 1.409 135 I HN 0.821 nan 8.210 nan 0.000 0.507 136 H N 4.004 123.081 119.070 0.013 0.000 3.366 136 H HA -0.221 4.335 4.556 -0.001 0.000 0.233 136 H C 1.363 176.699 175.328 0.013 0.000 1.102 136 H CA 0.792 56.848 56.048 0.013 0.000 1.184 136 H CB -1.107 28.663 29.762 0.013 0.000 1.216 136 H HN 1.112 nan 8.280 nan 0.000 0.317 137 G N -0.404 108.457 108.800 0.103 0.000 2.234 137 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.235 137 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.235 137 G C 0.950 175.887 174.900 0.061 0.000 0.997 137 G CA 0.844 45.986 45.100 0.070 0.000 0.623 137 G HN 0.609 nan 8.290 nan 0.000 0.514 138 E N -0.412 119.833 120.200 0.075 0.000 2.505 138 E HA 0.238 4.587 4.350 -0.000 0.000 0.212 138 E C 0.572 177.205 176.600 0.054 0.000 0.825 138 E CA -0.067 56.366 56.400 0.056 0.000 1.333 138 E CB 0.055 29.784 29.700 0.049 0.000 1.319 138 E HN 0.411 nan 8.360 nan 0.000 0.658 139 I N 4.329 124.940 120.570 0.068 0.000 2.452 139 I HA 0.081 4.251 4.170 -0.000 0.000 0.287 139 I C 0.470 176.609 176.117 0.038 0.000 1.079 139 I CA -0.061 61.272 61.300 0.055 0.000 1.387 139 I CB 0.375 38.417 38.000 0.070 0.000 1.404 139 I HN -0.120 nan 8.210 nan 0.000 0.522 140 D N 6.391 126.811 120.400 0.032 0.000 2.358 140 D HA 0.390 5.029 4.640 -0.000 0.000 0.244 140 D C -0.036 176.275 176.300 0.019 0.000 1.163 140 D CA 0.110 54.128 54.000 0.030 0.000 0.945 140 D CB 1.352 42.169 40.800 0.028 0.000 1.152 140 D HN 0.275 nan 8.370 nan 0.000 0.451 141 I N 1.176 121.759 120.570 0.022 0.000 2.436 141 I HA 0.112 4.282 4.170 -0.000 0.000 0.289 141 I C -0.172 175.935 176.117 -0.018 0.000 1.010 141 I CA -0.901 60.391 61.300 -0.014 0.000 1.098 141 I CB 1.761 39.748 38.000 -0.023 0.000 1.266 141 I HN -0.037 nan 8.210 nan 0.000 0.434 142 K N 6.245 126.622 120.400 -0.038 0.000 2.240 142 K HA 0.493 4.813 4.320 -0.000 0.000 0.271 142 K C -1.290 175.270 176.600 -0.067 0.000 1.018 142 K CA -0.415 55.855 56.287 -0.028 0.000 0.874 142 K CB 1.295 33.786 32.500 -0.014 0.000 1.098 142 K HN 0.323 nan 8.250 nan 0.000 0.458 143 V N 4.921 124.806 119.914 -0.048 0.000 2.394 143 V HA 0.385 4.505 4.120 -0.000 0.000 0.282 143 V C -0.238 175.845 176.094 -0.019 0.000 1.031 143 V CA -0.685 61.573 62.300 -0.070 0.000 0.881 143 V CB 1.354 33.171 31.823 -0.009 0.000 0.982 143 V HN 0.714 nan 8.190 nan 0.000 0.451 144 E N 4.077 124.254 120.200 -0.037 0.000 2.187 144 E HA 0.480 4.830 4.350 -0.000 0.000 0.268 144 E C -0.861 175.727 176.600 -0.021 0.000 0.896 144 E CA -0.451 55.939 56.400 -0.017 0.000 0.766 144 E CB 2.772 32.459 29.700 -0.022 0.000 1.142 144 E HN 0.718 nan 8.360 nan 0.000 0.408 145 Q N 1.225 121.028 119.800 0.004 0.000 2.372 145 Q HA 0.728 5.068 4.340 -0.000 0.000 0.273 145 Q C -1.840 174.151 176.000 -0.015 0.000 1.078 145 Q CA -0.664 55.143 55.803 0.006 0.000 0.806 145 Q CB 2.031 30.829 28.738 0.100 0.000 1.332 145 Q HN 0.613 nan 8.270 nan 0.000 0.435 146 A N 2.865 125.651 122.820 -0.056 0.000 2.583 146 A HA 0.416 4.736 4.320 -0.000 0.000 0.292 146 A C -1.516 175.988 177.584 -0.134 0.000 1.045 146 A CA -0.794 51.202 52.037 -0.069 0.000 0.672 146 A CB 1.372 20.338 19.000 -0.057 0.000 1.283 146 A HN 0.772 nan 8.150 nan 0.000 0.419 147 E N -0.025 120.110 120.200 -0.109 0.000 2.345 147 E HA 0.377 4.727 4.350 -0.000 0.000 0.259 147 E C -0.003 176.475 176.600 -0.202 0.000 1.117 147 E CA -0.514 55.794 56.400 -0.154 0.000 0.913 147 E CB 0.392 30.059 29.700 -0.054 0.000 1.057 147 E HN 0.510 nan 8.360 nan 0.000 0.432 148 F N 1.038 120.785 119.950 -0.338 0.000 2.126 148 F HA -0.226 4.300 4.527 -0.001 0.000 0.299 148 F C 2.716 178.229 175.800 -0.478 0.000 1.096 148 F CA 1.729 59.359 58.000 -0.616 0.000 1.255 148 F CB -0.631 37.495 39.000 -1.457 0.000 0.997 148 F HN 0.428 nan 8.300 nan 0.000 0.479 149 S N -1.307 114.327 115.700 -0.110 0.000 2.500 149 S HA -0.150 4.320 4.470 -0.000 0.000 0.239 149 S C 1.141 175.810 174.600 0.115 0.000 0.989 149 S CA 1.472 59.765 58.200 0.156 0.000 0.951 149 S CB -0.381 62.941 63.200 0.203 0.000 0.759 149 S HN 0.344 nan 8.310 nan 0.000 0.523 150 D N 0.664 121.095 120.400 0.051 0.000 2.440 150 D HA 0.395 5.035 4.640 -0.000 0.000 0.216 150 D C -0.220 176.105 176.300 0.042 0.000 1.150 150 D CA 0.024 54.050 54.000 0.044 0.000 0.832 150 D CB 0.478 41.289 40.800 0.018 0.000 0.992 150 D HN 0.406 nan 8.370 nan 0.000 0.502 151 L N 0.213 121.474 121.223 0.063 0.000 2.333 151 L HA 0.489 4.829 4.340 -0.000 0.000 0.269 151 L C 0.016 176.947 176.870 0.102 0.000 1.010 151 L CA -0.689 54.193 54.840 0.070 0.000 0.818 151 L CB 2.086 44.182 42.059 0.062 0.000 1.306 151 L HN -0.222 nan 8.230 nan 0.000 0.430 152 N N 1.077 119.826 118.700 0.083 0.000 2.927 152 N HA 0.783 5.523 4.740 -0.000 0.000 0.248 152 N C -1.876 173.674 175.510 0.067 0.000 1.443 152 N CA -0.369 52.728 53.050 0.078 0.000 0.870 152 N CB 2.564 41.088 38.487 0.061 0.000 1.444 152 N HN 0.482 nan 8.380 nan 0.000 0.519 153 L N -1.743 119.511 121.223 0.052 0.000 2.892 153 L HA 0.840 5.180 4.340 -0.000 0.000 0.269 153 L C -1.573 175.302 176.870 0.009 0.000 1.058 153 L CA -0.929 53.944 54.840 0.055 0.000 0.923 153 L CB 1.224 43.335 42.059 0.087 0.000 1.518 153 L HN 0.159 nan 8.230 nan 0.000 0.402 154 V N -0.067 119.852 119.914 0.008 0.000 2.733 154 V HA 0.984 5.104 4.120 -0.000 0.000 0.306 154 V C -1.004 175.027 176.094 -0.105 0.000 1.084 154 V CA 0.415 62.658 62.300 -0.096 0.000 0.905 154 V CB 1.597 33.364 31.823 -0.094 0.000 1.010 154 V HN 1.523 nan 8.190 nan 0.000 0.424 155 A N 5.580 128.256 122.820 -0.240 0.000 2.401 155 A HA 0.934 5.254 4.320 -0.000 0.000 0.310 155 A C -1.115 176.330 177.584 -0.233 0.000 1.075 155 A CA -0.591 51.385 52.037 -0.102 0.000 0.746 155 A CB 1.486 20.509 19.000 0.038 0.000 1.277 155 A HN 0.977 nan 8.150 nan 0.000 0.425 156 H N 1.072 120.301 119.070 0.266 0.000 2.569 156 H HA 0.518 5.074 4.556 -0.001 0.000 0.357 156 H C 1.052 176.538 175.328 0.263 0.000 1.153 156 H CA 0.056 56.255 56.048 0.252 0.000 1.193 156 H CB 2.199 32.055 29.762 0.157 0.000 1.602 156 H HN 0.780 nan 8.280 nan 0.000 0.523 157 A N 2.779 125.803 122.820 0.340 0.000 2.019 157 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 157 A C 1.699 179.329 177.584 0.077 0.000 1.164 157 A CA 1.670 53.760 52.037 0.089 0.000 0.644 157 A CB -0.629 18.394 19.000 0.038 0.000 0.805 157 A HN 0.801 nan 8.150 nan 0.000 0.449 158 N N -1.306 117.475 118.700 0.135 0.000 2.571 158 N HA 0.252 4.992 4.740 -0.000 0.000 0.189 158 N C 1.026 176.598 175.510 0.103 0.000 1.154 158 N CA 1.408 54.510 53.050 0.087 0.000 0.907 158 N CB -0.200 38.324 38.487 0.061 0.000 0.977 158 N HN 0.700 nan 8.380 nan 0.000 0.449 159 G N -2.023 106.869 108.800 0.153 0.000 2.254 159 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.225 159 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.225 159 G C 0.404 175.494 174.900 0.317 0.000 1.003 159 G CA -0.175 45.032 45.100 0.178 0.000 0.622 159 G HN 0.763 nan 8.290 nan 0.000 0.507 160 G N 0.385 109.366 108.800 0.301 0.000 2.491 160 G HA2 0.720 4.679 3.960 -0.000 0.000 0.242 160 G HA3 0.720 4.679 3.960 -0.000 0.000 0.242 160 G C -0.281 174.962 174.900 0.572 0.000 1.266 160 G CA 0.571 45.874 45.100 0.338 0.000 0.844 160 G HN 1.772 nan 8.290 nan 0.000 0.571 161 F N -1.083 118.984 119.950 0.195 0.000 2.829 161 F HA 0.697 5.223 4.527 -0.000 0.000 0.319 161 F C -0.916 174.930 175.800 0.076 0.000 1.153 161 F CA -1.228 56.844 58.000 0.120 0.000 0.912 161 F CB 1.279 40.321 39.000 0.069 0.000 1.292 161 F HN 0.758 nan 8.300 nan 0.000 0.447 162 S N 1.418 117.154 115.700 0.060 0.000 2.543 162 S HA 0.757 5.227 4.470 -0.000 0.000 0.271 162 S C -2.237 172.423 174.600 0.099 0.000 1.148 162 S CA -0.513 57.650 58.200 -0.061 0.000 0.914 162 S CB 1.684 64.861 63.200 -0.039 0.000 1.096 162 S HN 0.957 nan 8.310 nan 0.000 0.471 163 V N 4.649 124.611 119.914 0.081 0.000 2.370 163 V HA 0.475 4.595 4.120 -0.000 0.000 0.283 163 V C -0.670 175.451 176.094 0.045 0.000 1.023 163 V CA -0.643 61.718 62.300 0.101 0.000 0.857 163 V CB 1.598 33.496 31.823 0.125 0.000 0.985 163 V HN 0.858 nan 8.190 nan 0.000 0.443 164 D N 5.409 125.835 120.400 0.043 0.000 2.193 164 D HA 0.440 5.080 4.640 -0.000 0.000 0.244 164 D C -0.338 175.979 176.300 0.028 0.000 1.064 164 D CA -0.159 53.858 54.000 0.028 0.000 0.845 164 D CB 2.272 43.089 40.800 0.028 0.000 1.148 164 D HN 0.433 nan 8.370 nan 0.000 0.464 165 M N 2.072 121.683 119.600 0.018 0.000 2.393 165 M HA 0.292 4.772 4.480 -0.000 0.000 0.316 165 M C -0.649 175.659 176.300 0.014 0.000 1.087 165 M CA -0.063 55.245 55.300 0.014 0.000 0.937 165 M CB 1.815 34.417 32.600 0.003 0.000 1.668 165 M HN 0.546 nan 8.290 nan 0.000 0.438 176 R N 2.200 122.703 120.500 0.005 0.000 2.621 176 R HA 0.893 5.233 4.340 -0.000 0.000 0.292 176 R C -0.437 175.863 176.300 -0.001 0.000 0.969 176 R CA -0.560 55.540 56.100 0.001 0.000 0.887 176 R CB 2.238 32.538 30.300 -0.001 0.000 1.180 176 R HN 0.666 nan 8.270 nan 0.000 0.450 177 S N 3.783 119.479 115.700 -0.007 0.000 2.509 177 S HA 0.728 5.198 4.470 -0.000 0.000 0.297 177 S C 0.098 174.682 174.600 -0.028 0.000 1.118 177 S CA -0.837 57.355 58.200 -0.013 0.000 1.074 177 S CB 1.064 64.253 63.200 -0.017 0.000 1.038 177 S HN 0.675 nan 8.310 nan 0.000 0.498 178 L N -0.791 120.413 121.223 -0.032 0.000 2.301 178 L HA 0.748 5.088 4.340 -0.000 0.000 0.249 178 L C -0.683 176.129 176.870 -0.096 0.000 1.069 178 L CA -1.198 53.613 54.840 -0.047 0.000 0.865 178 L CB 1.787 43.836 42.059 -0.017 0.000 1.467 178 L HN 0.688 nan 8.230 nan 0.000 0.419 179 K N 1.102 121.434 120.400 -0.113 0.000 2.752 179 K HA 0.467 4.787 4.320 -0.000 0.000 0.199 179 K C -2.644 173.978 176.600 0.037 0.000 1.069 179 K CA -1.563 54.585 56.287 -0.232 0.000 1.033 179 K CB 1.300 33.557 32.500 -0.405 0.000 1.229 179 K HN 0.391 nan 8.250 nan 0.000 0.572 180 P HA 0.008 nan 4.420 nan 0.000 0.265 180 P C -0.252 177.187 177.300 0.233 0.000 1.193 180 P CA 0.053 63.257 63.100 0.173 0.000 0.765 180 P CB 0.706 32.489 31.700 0.139 0.000 0.823 181 D N 1.267 121.765 120.400 0.164 0.000 2.354 181 D HA 0.118 4.758 4.640 -0.000 0.000 0.209 181 D C 0.049 176.471 176.300 0.204 0.000 1.015 181 D CA 0.982 55.086 54.000 0.174 0.000 0.867 181 D CB 0.244 41.129 40.800 0.141 0.000 0.933 181 D HN 0.272 nan 8.370 nan 0.000 0.520 182 F N 0.113 120.056 119.950 -0.012 0.000 2.719 182 F HA 0.282 4.808 4.527 -0.001 0.000 0.309 182 F C -1.672 174.081 175.800 -0.078 0.000 1.138 182 F CA -0.887 57.085 58.000 -0.048 0.000 0.943 182 F CB 1.494 40.454 39.000 -0.066 0.000 1.304 182 F HN -0.417 nan 8.300 nan 0.000 0.445 183 V N 4.022 123.875 119.914 -0.102 0.000 2.789 183 V HA 0.640 4.759 4.120 -0.000 0.000 0.311 183 V C -1.547 174.560 176.094 0.021 0.000 1.073 183 V CA -0.835 61.435 62.300 -0.050 0.000 0.921 183 V CB 1.916 33.655 31.823 -0.141 0.000 1.009 183 V HN 0.659 nan 8.190 nan 0.000 0.426 184 L N 5.058 126.251 121.223 -0.050 0.000 2.343 184 L HA 0.671 5.011 4.340 -0.000 0.000 0.278 184 L C -0.861 175.892 176.870 -0.196 0.000 0.996 184 L CA 0.028 54.809 54.840 -0.099 0.000 0.831 184 L CB 1.214 43.134 42.059 -0.232 0.000 1.232 184 L HN 0.586 nan 8.230 nan 0.000 0.413 185 I N 6.065 126.551 120.570 -0.141 0.000 2.330 185 I HA 0.416 4.586 4.170 -0.000 0.000 0.286 185 I C 0.617 176.655 176.117 -0.132 0.000 1.025 185 I CA -0.531 60.680 61.300 -0.149 0.000 1.197 185 I CB 1.019 39.000 38.000 -0.032 0.000 1.358 185 I HN 0.632 nan 8.210 nan 0.000 0.467 186 R N 3.515 123.907 120.500 -0.180 0.000 2.365 186 R HA 0.208 4.548 4.340 -0.000 0.000 0.223 186 R C 0.306 176.532 176.300 -0.124 0.000 0.899 186 R CA 0.096 56.122 56.100 -0.122 0.000 1.059 186 R CB 0.360 30.609 30.300 -0.084 0.000 1.086 186 R HN 0.600 nan 8.270 nan 0.000 0.522 187 Q N 0.266 119.994 119.800 -0.120 0.000 2.226 187 Q HA 0.177 4.517 4.340 -0.000 0.000 0.256 187 Q C -0.785 175.302 176.000 0.145 0.000 0.962 187 Q CA -0.672 55.099 55.803 -0.052 0.000 0.887 187 Q CB 1.173 29.886 28.738 -0.043 0.000 1.282 187 Q HN 0.170 nan 8.270 nan 0.000 0.449 188 H N 1.474 120.655 119.070 0.184 0.000 2.929 188 H HA 0.052 4.607 4.556 -0.001 0.000 0.317 188 H C 0.197 175.732 175.328 0.344 0.000 1.031 188 H CA 0.562 56.698 56.048 0.147 0.000 1.466 188 H CB 1.323 30.982 29.762 -0.173 0.000 1.482 188 H HN 0.823 nan 8.280 nan 0.000 0.561 189 A N 4.098 127.176 122.820 0.430 0.000 2.119 189 A HA 0.023 4.342 4.320 -0.000 0.000 0.216 189 A C 0.220 177.960 177.584 0.260 0.000 1.152 189 A CA 0.536 52.654 52.037 0.135 0.000 0.708 189 A CB 0.084 19.166 19.000 0.136 0.000 0.805 189 A HN 0.457 nan 8.150 nan 0.000 0.460 190 F N -1.195 118.893 119.950 0.230 0.000 2.596 190 F HA 0.588 5.115 4.527 -0.000 0.000 0.311 190 F C -0.660 175.385 175.800 0.408 0.000 1.116 190 F CA -0.767 57.335 58.000 0.170 0.000 0.957 190 F CB 1.735 40.726 39.000 -0.015 0.000 1.250 190 F HN -0.136 nan 8.300 nan 0.000 0.444 191 S N 5.579 120.902 115.700 -0.628 0.000 2.536 191 S HA 0.471 4.941 4.470 -0.000 0.000 0.271 191 S C -0.065 174.016 174.600 -0.864 0.000 1.134 191 S CA -0.665 57.238 58.200 -0.495 0.000 0.897 191 S CB 1.595 64.743 63.200 -0.086 0.000 1.094 191 S HN 0.804 nan 8.310 nan 0.000 0.473 192 M N 2.888 122.118 119.600 -0.617 0.000 2.563 192 M HA 0.251 4.730 4.480 -0.000 0.000 0.231 192 M C 0.782 176.929 176.300 -0.255 0.000 1.136 192 M CA 0.063 55.104 55.300 -0.433 0.000 1.026 192 M CB -0.257 32.184 32.600 -0.264 0.000 1.597 192 M HN 0.698 nan 8.290 nan 0.000 0.495 193 A N 1.095 123.780 122.820 -0.226 0.000 2.351 193 A HA 0.357 4.677 4.320 -0.000 0.000 0.257 193 A C 0.278 177.786 177.584 -0.127 0.000 1.087 193 A CA -0.485 51.471 52.037 -0.134 0.000 0.798 193 A CB 0.289 19.238 19.000 -0.086 0.000 1.033 193 A HN 0.512 nan 8.150 nan 0.000 0.488 194 R N 0.898 121.347 120.500 -0.085 0.000 2.583 194 R HA -0.009 4.331 4.340 -0.000 0.000 0.274 194 R C -0.010 176.246 176.300 -0.073 0.000 0.998 194 R CA 1.080 57.136 56.100 -0.074 0.000 1.081 194 R CB -0.173 30.100 30.300 -0.046 0.000 0.940 194 R HN 0.874 nan 8.270 nan 0.000 0.413 195 N N 1.206 119.848 118.700 -0.096 0.000 2.936 195 N HA -0.154 4.585 4.740 -0.000 0.000 0.236 195 N C 0.433 175.798 175.510 -0.242 0.000 0.930 195 N CA 1.596 54.578 53.050 -0.112 0.000 0.966 195 N CB -1.277 37.203 38.487 -0.012 0.000 1.090 195 N HN 0.817 nan 8.380 nan 0.000 0.592 196 G N -0.791 107.853 108.800 -0.260 0.000 3.233 196 G HA2 0.025 3.985 3.960 -0.000 0.000 0.227 196 G HA3 0.025 3.985 3.960 -0.000 0.000 0.227 196 G C -0.130 174.455 174.900 -0.524 0.000 1.175 196 G CA 0.131 45.037 45.100 -0.323 0.000 0.781 196 G HN 0.294 nan 8.290 nan 0.000 0.542 197 D N 0.215 120.292 120.400 -0.539 0.000 2.428 197 D HA 0.260 4.900 4.640 -0.000 0.000 0.221 197 D C -0.377 175.634 176.300 -0.481 0.000 1.123 197 D CA -0.778 53.089 54.000 -0.222 0.000 0.869 197 D CB 0.543 41.368 40.800 0.041 0.000 1.032 197 D HN 0.192 nan 8.370 nan 0.000 0.506 198 Y N 2.199 122.464 120.300 -0.058 0.000 2.636 198 Y HA 0.272 4.822 4.550 -0.001 0.000 0.260 198 Y C 1.945 177.703 175.900 -0.236 0.000 1.177 198 Y CA -0.420 57.513 58.100 -0.279 0.000 1.209 198 Y CB 0.265 38.213 38.460 -0.854 0.000 1.166 198 Y HN 0.257 nan 8.280 nan 0.000 0.531 199 R N 0.044 120.526 120.500 -0.030 0.000 2.105 199 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 199 R C 2.369 178.678 176.300 0.014 0.000 1.135 199 R CA 1.759 57.831 56.100 -0.047 0.000 0.967 199 R CB -0.349 29.840 30.300 -0.185 0.000 0.861 199 R HN 0.388 nan 8.270 nan 0.000 0.442 200 S N 0.879 116.582 115.700 0.005 0.000 2.419 200 S HA -0.089 4.380 4.470 -0.000 0.000 0.233 200 S C 1.995 176.618 174.600 0.038 0.000 1.016 200 S CA 0.880 59.090 58.200 0.016 0.000 0.974 200 S CB -0.307 62.894 63.200 0.001 0.000 0.786 200 S HN 0.244 nan 8.310 nan 0.000 0.492 201 L N 0.744 122.009 121.223 0.070 0.000 2.109 201 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 201 L C 2.694 179.636 176.870 0.120 0.000 1.086 201 L CA 0.739 55.648 54.840 0.115 0.000 0.760 201 L CB -0.553 41.630 42.059 0.207 0.000 0.910 201 L HN 0.246 nan 8.230 nan 0.000 0.437 202 V N 0.245 120.228 119.914 0.114 0.000 2.427 202 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 202 V C 2.310 178.457 176.094 0.089 0.000 1.051 202 V CA 1.664 64.042 62.300 0.131 0.000 1.048 202 V CB -0.225 31.689 31.823 0.152 0.000 0.666 202 V HN 0.306 nan 8.190 nan 0.000 0.456 203 I N 0.598 121.217 120.570 0.080 0.000 2.179 203 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 203 I C 2.629 178.769 176.117 0.040 0.000 1.088 203 I CA 1.731 63.056 61.300 0.042 0.000 1.357 203 I CB -0.971 37.051 38.000 0.037 0.000 1.051 203 I HN 0.402 nan 8.210 nan 0.000 0.409 204 G N 1.115 109.924 108.800 0.015 0.000 2.440 204 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 204 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 204 G C 1.713 176.613 174.900 0.001 0.000 1.154 204 G CA 0.617 45.707 45.100 -0.016 0.000 0.767 204 G HN 0.272 nan 8.290 nan 0.000 0.552 205 L N -0.293 120.929 121.223 -0.001 0.000 2.046 205 L HA -0.102 4.237 4.340 -0.000 0.000 0.208 205 L C 2.925 179.740 176.870 -0.092 0.000 1.077 205 L CA 1.450 56.253 54.840 -0.063 0.000 0.747 205 L CB -0.357 41.686 42.059 -0.026 0.000 0.896 205 L HN 0.260 nan 8.230 nan 0.000 0.432 206 Q N -0.621 119.157 119.800 -0.036 0.000 2.119 206 Q HA -0.237 4.103 4.340 -0.000 0.000 0.201 206 Q C 2.061 178.037 176.000 -0.039 0.000 0.972 206 Q CA 1.578 57.348 55.803 -0.054 0.000 0.847 206 Q CB -0.376 28.334 28.738 -0.045 0.000 0.903 206 Q HN 0.467 nan 8.270 nan 0.000 0.433 207 Y N -0.320 119.904 120.300 -0.127 0.000 2.224 207 Y HA -0.064 4.486 4.550 -0.000 0.000 0.289 207 Y C 1.867 177.678 175.900 -0.147 0.000 1.146 207 Y CA 1.500 59.532 58.100 -0.114 0.000 1.182 207 Y CB -0.268 38.137 38.460 -0.091 0.000 0.983 207 Y HN 0.214 nan 8.280 nan 0.000 0.524 208 A N -0.604 122.204 122.820 -0.020 0.000 2.206 208 A HA 0.258 4.577 4.320 -0.000 0.000 0.211 208 A C 1.863 179.239 177.584 -0.347 0.000 1.158 208 A CA 0.844 52.714 52.037 -0.278 0.000 0.761 208 A CB -1.292 17.297 19.000 -0.685 0.000 0.801 208 A HN 0.822 nan 8.150 nan 0.000 0.473 209 G N -0.544 108.118 108.800 -0.229 0.000 2.198 209 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 209 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 209 G C 0.033 174.804 174.900 -0.215 0.000 1.025 209 G CA 0.358 45.343 45.100 -0.192 0.000 0.769 209 G HN 0.522 nan 8.290 nan 0.000 0.507 210 I N 1.384 121.788 120.570 -0.277 0.000 2.396 210 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 210 I C -1.561 174.378 176.117 -0.297 0.000 1.056 210 I CA -2.148 58.991 61.300 -0.268 0.000 1.365 210 I CB 0.951 38.780 38.000 -0.284 0.000 1.407 210 I HN -0.091 nan 8.210 nan 0.000 0.509 211 P HA 0.113 nan 4.420 nan 0.000 0.269 211 P C -0.541 176.109 177.300 -1.084 0.000 1.209 211 P CA -0.068 62.699 63.100 -0.556 0.000 0.776 211 P CB 0.882 32.340 31.700 -0.403 0.000 0.876 212 S N 1.008 116.202 115.700 -0.844 0.000 2.625 212 S HA 0.663 5.133 4.470 -0.000 0.000 0.271 212 S C -1.789 172.699 174.600 -0.185 0.000 1.161 212 S CA -0.607 57.197 58.200 -0.660 0.000 0.820 212 S CB 1.051 64.069 63.200 -0.303 0.000 1.137 212 S HN 0.085 nan 8.310 nan 0.000 0.470 213 V N 3.680 123.604 119.914 0.016 0.000 2.567 213 V HA 0.472 4.591 4.120 -0.000 0.000 0.298 213 V C -0.502 175.602 176.094 0.016 0.000 1.047 213 V CA -0.959 61.399 62.300 0.097 0.000 0.880 213 V CB 1.685 33.632 31.823 0.207 0.000 1.009 213 V HN 0.889 nan 8.190 nan 0.000 0.429 214 N N 1.855 120.551 118.700 -0.006 0.000 2.317 214 N HA 0.212 4.951 4.740 -0.000 0.000 0.245 214 N C 0.542 176.060 175.510 0.014 0.000 1.294 214 N CA -0.024 53.031 53.050 0.008 0.000 0.924 214 N CB 0.675 39.143 38.487 -0.032 0.000 1.186 214 N HN 0.815 nan 8.380 nan 0.000 0.495 215 S N -0.220 115.506 115.700 0.043 0.000 2.558 215 S HA 0.036 4.505 4.470 -0.000 0.000 0.288 215 S C 1.743 176.378 174.600 0.059 0.000 1.318 215 S CA -0.468 57.758 58.200 0.043 0.000 1.056 215 S CB 0.098 63.357 63.200 0.099 0.000 0.853 215 S HN 0.442 nan 8.310 nan 0.000 0.505 216 L N 1.030 122.270 121.223 0.028 0.000 2.127 216 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 216 L C 2.675 179.613 176.870 0.114 0.000 1.089 216 L CA 1.993 56.866 54.840 0.055 0.000 0.757 216 L CB -0.894 41.170 42.059 0.009 0.000 0.899 216 L HN 0.909 nan 8.230 nan 0.000 0.434 217 H N 0.389 119.477 119.070 0.030 0.000 2.290 217 H HA -0.188 4.368 4.556 -0.000 0.000 0.298 217 H C 2.492 177.884 175.328 0.106 0.000 1.087 217 H CA 1.983 58.057 56.048 0.044 0.000 1.291 217 H CB -0.051 29.736 29.762 0.042 0.000 1.369 217 H HN 0.364 nan 8.280 nan 0.000 0.492 218 S N -0.728 115.049 115.700 0.130 0.000 2.382 218 S HA -0.121 4.348 4.470 -0.000 0.000 0.228 218 S C 2.314 177.015 174.600 0.169 0.000 1.027 218 S CA 1.236 59.541 58.200 0.174 0.000 0.991 218 S CB -0.867 62.497 63.200 0.274 0.000 0.823 218 S HN 0.225 nan 8.310 nan 0.000 0.469 219 V N 0.859 120.843 119.914 0.116 0.000 2.343 219 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 219 V C 2.266 178.465 176.094 0.175 0.000 1.051 219 V CA 2.083 64.467 62.300 0.141 0.000 1.036 219 V CB -1.071 30.830 31.823 0.131 0.000 0.654 219 V HN 0.652 nan 8.190 nan 0.000 0.451 220 Y N 1.473 121.756 120.300 -0.028 0.000 2.145 220 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 220 Y C 2.423 178.221 175.900 -0.170 0.000 1.145 220 Y CA 2.018 60.056 58.100 -0.102 0.000 1.148 220 Y CB -0.295 38.082 38.460 -0.138 0.000 0.981 220 Y HN 0.261 nan 8.280 nan 0.000 0.507 221 N N -0.602 118.016 118.700 -0.136 0.000 2.550 221 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 221 N C 0.738 176.176 175.510 -0.119 0.000 1.110 221 N CA 0.621 53.446 53.050 -0.375 0.000 0.912 221 N CB -0.230 37.571 38.487 -1.144 0.000 0.968 221 N HN 0.321 nan 8.380 nan 0.000 0.448 222 F N 0.129 120.041 119.950 -0.063 0.000 2.797 222 F HA 0.110 4.636 4.527 -0.001 0.000 0.302 222 F C 1.658 177.566 175.800 0.180 0.000 1.130 222 F CA -0.144 57.969 58.000 0.188 0.000 1.387 222 F CB 0.021 39.172 39.000 0.253 0.000 1.107 222 F HN 0.010 nan 8.300 nan 0.000 0.577 223 C N 0.157 119.479 119.300 0.036 0.000 2.546 223 C HA 0.059 4.519 4.460 -0.000 0.000 0.275 223 C C 0.174 174.818 174.990 -0.577 0.000 1.393 223 C CA 0.274 59.155 59.018 -0.227 0.000 1.703 223 C CB -1.450 26.028 27.740 -0.437 0.000 1.710 223 C HN 0.161 nan 8.230 nan 0.000 0.581 224 D N -0.110 120.187 120.400 -0.172 0.000 2.402 224 D HA 0.105 4.745 4.640 -0.000 0.000 0.252 224 D C 0.428 176.927 176.300 0.331 0.000 1.294 224 D CA -0.254 53.789 54.000 0.072 0.000 0.948 224 D CB 0.896 41.685 40.800 -0.018 0.000 1.202 224 D HN 0.184 nan 8.370 nan 0.000 0.561 225 K N 1.230 122.013 120.400 0.638 0.000 2.089 225 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 225 K C -0.912 175.824 176.600 0.227 0.000 1.048 225 K CA 1.521 58.035 56.287 0.379 0.000 0.926 225 K CB -0.382 32.297 32.500 0.300 0.000 0.714 225 K HN 0.259 nan 8.250 nan 0.000 0.448 226 P HA -0.189 nan 4.420 nan 0.000 0.221 226 P C 0.737 178.033 177.300 -0.007 0.000 1.150 226 P CA 0.839 63.921 63.100 -0.029 0.000 0.800 226 P CB -0.098 31.422 31.700 -0.300 0.000 0.787 227 W N 0.268 121.465 121.300 -0.173 0.000 2.381 227 W HA -0.136 4.524 4.660 -0.001 0.000 0.301 227 W C 1.400 177.923 176.519 0.007 0.000 1.205 227 W CA 0.866 58.141 57.345 -0.117 0.000 1.285 227 W CB -0.339 29.053 29.460 -0.112 0.000 1.133 227 W HN -0.251 nan 8.180 nan 0.000 0.521 228 V N 0.863 120.830 119.914 0.088 0.000 2.307 228 V HA -0.333 3.786 4.120 -0.000 0.000 0.245 228 V C 2.026 178.040 176.094 -0.132 0.000 1.045 228 V CA 2.133 64.361 62.300 -0.120 0.000 1.024 228 V CB -1.443 30.195 31.823 -0.307 0.000 0.651 228 V HN 0.110 nan 8.190 nan 0.000 0.449 229 F N 1.379 121.249 119.950 -0.133 0.000 2.154 229 F HA -0.247 4.280 4.527 -0.000 0.000 0.301 229 F C 2.314 178.017 175.800 -0.161 0.000 1.087 229 F CA 1.434 59.369 58.000 -0.108 0.000 1.274 229 F CB -0.434 38.529 39.000 -0.061 0.000 1.009 229 F HN 0.087 nan 8.300 nan 0.000 0.485 230 A N -0.287 122.494 122.820 -0.064 0.000 1.940 230 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 230 A C 2.114 179.507 177.584 -0.319 0.000 1.176 230 A CA 1.723 53.642 52.037 -0.196 0.000 0.631 230 A CB -0.620 18.194 19.000 -0.309 0.000 0.814 230 A HN 0.478 nan 8.150 nan 0.000 0.446 231 Q N -0.569 118.982 119.800 -0.414 0.000 2.119 231 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 231 Q C 2.112 177.886 176.000 -0.377 0.000 0.972 231 Q CA 1.471 56.999 55.803 -0.457 0.000 0.847 231 Q CB -0.549 27.808 28.738 -0.634 0.000 0.903 231 Q HN 0.771 nan 8.270 nan 0.000 0.433 232 M N -0.027 119.350 119.600 -0.371 0.000 2.296 232 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 232 M C 2.159 178.288 176.300 -0.284 0.000 1.064 232 M CA 0.770 55.875 55.300 -0.325 0.000 1.109 232 M CB -0.159 32.234 32.600 -0.345 0.000 1.396 232 M HN -0.027 nan 8.290 nan 0.000 0.430 233 V N 0.412 120.148 119.914 -0.297 0.000 2.407 233 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 233 V C 2.402 178.438 176.094 -0.096 0.000 1.055 233 V CA 1.919 64.141 62.300 -0.131 0.000 1.049 233 V CB -0.810 30.973 31.823 -0.066 0.000 0.662 233 V HN 0.493 nan 8.190 nan 0.000 0.455 234 R N -0.109 120.282 120.500 -0.182 0.000 2.073 234 R HA -0.069 4.270 4.340 -0.000 0.000 0.229 234 R C 2.280 178.441 176.300 -0.231 0.000 1.120 234 R CA 1.344 57.333 56.100 -0.184 0.000 0.967 234 R CB -0.236 29.940 30.300 -0.207 0.000 0.862 234 R HN 0.435 nan 8.270 nan 0.000 0.436 235 L N -0.139 120.879 121.223 -0.342 0.000 2.042 235 L HA -0.213 4.126 4.340 -0.000 0.000 0.210 235 L C 2.643 179.235 176.870 -0.464 0.000 1.076 235 L CA 1.820 56.356 54.840 -0.506 0.000 0.749 235 L CB -0.806 40.731 42.059 -0.871 0.000 0.893 235 L HN 0.401 nan 8.230 nan 0.000 0.432 236 H N 0.674 119.495 119.070 -0.414 0.000 2.352 236 H HA -0.177 4.378 4.556 -0.000 0.000 0.299 236 H C 2.203 177.484 175.328 -0.077 0.000 1.097 236 H CA 1.767 57.756 56.048 -0.098 0.000 1.311 236 H CB 0.068 29.870 29.762 0.068 0.000 1.377 236 H HN 0.099 nan 8.280 nan 0.000 0.504 237 K N -0.131 120.121 120.400 -0.247 0.000 2.211 237 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 237 K C 2.195 178.662 176.600 -0.222 0.000 1.050 237 K CA 1.268 57.397 56.287 -0.264 0.000 0.945 237 K CB 0.082 32.502 32.500 -0.133 0.000 0.732 237 K HN 0.289 nan 8.250 nan 0.000 0.451 238 K N 0.727 121.006 120.400 -0.201 0.000 2.099 238 K HA -0.007 4.312 4.320 -0.000 0.000 0.203 238 K C 1.894 178.412 176.600 -0.136 0.000 1.047 238 K CA 0.608 56.802 56.287 -0.155 0.000 0.963 238 K CB 0.144 32.553 32.500 -0.152 0.000 0.759 238 K HN 0.003 nan 8.250 nan 0.000 0.451 239 L N 0.316 121.450 121.223 -0.147 0.000 2.072 239 L HA 0.102 4.442 4.340 -0.000 0.000 0.205 239 L C 0.875 177.724 176.870 -0.034 0.000 1.079 239 L CA 0.636 55.439 54.840 -0.063 0.000 0.752 239 L CB -0.400 41.651 42.059 -0.014 0.000 0.906 239 L HN 0.549 nan 8.230 nan 0.000 0.436 240 G N -1.173 107.560 108.800 -0.111 0.000 2.675 240 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 240 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 240 G C 0.282 175.224 174.900 0.070 0.000 1.215 240 G CA -0.316 44.718 45.100 -0.109 0.000 0.777 240 G HN -0.029 nan 8.290 nan 0.000 0.638 241 T N 0.555 115.189 114.554 0.134 0.000 2.803 241 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 241 T C 2.047 176.846 174.700 0.164 0.000 1.052 241 T CA 2.246 64.508 62.100 0.270 0.000 1.136 241 T CB -0.182 68.821 68.868 0.224 0.000 0.864 241 T HN 0.657 nan 8.240 nan 0.000 0.467 242 E N 0.455 120.728 120.200 0.121 0.000 2.150 242 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 242 E C 2.294 178.993 176.600 0.165 0.000 0.985 242 E CA 0.755 57.221 56.400 0.111 0.000 0.814 242 E CB 0.049 29.792 29.700 0.072 0.000 0.752 242 E HN 0.514 nan 8.360 nan 0.000 0.466 243 E N -0.409 119.914 120.200 0.205 0.000 2.162 243 E HA 0.025 4.374 4.350 -0.000 0.000 0.193 243 E C 0.070 176.967 176.600 0.496 0.000 0.953 243 E CA 0.314 56.887 56.400 0.289 0.000 0.849 243 E CB 0.286 30.118 29.700 0.220 0.000 0.810 243 E HN 0.070 nan 8.360 nan 0.000 0.470 244 F N 3.267 123.334 119.950 0.195 0.000 2.564 244 F HA 0.275 4.802 4.527 0.000 0.000 0.368 244 F C -2.363 173.421 175.800 -0.027 0.000 1.127 244 F CA -2.619 55.414 58.000 0.054 0.000 1.170 244 F CB 1.652 40.682 39.000 0.050 0.000 1.397 244 F HN -0.248 nan 8.300 nan 0.000 0.493 245 P HA 0.060 nan 4.420 nan 0.000 0.237 245 P C -0.333 176.668 177.300 -0.500 0.000 1.788 245 P CA -0.091 62.827 63.100 -0.304 0.000 1.061 245 P CB 0.496 32.048 31.700 -0.247 0.000 1.967 246 L N 3.635 124.565 121.223 -0.487 0.000 2.453 246 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 246 L C 0.474 177.198 176.870 -0.243 0.000 1.182 246 L CA -0.424 54.152 54.840 -0.440 0.000 0.858 246 L CB 0.057 41.885 42.059 -0.386 0.000 1.120 246 L HN 0.197 nan 8.230 nan 0.000 0.474 247 I N 3.770 124.310 120.570 -0.051 0.000 2.836 247 I HA -0.008 4.162 4.170 -0.000 0.000 0.285 247 I C 0.200 176.365 176.117 0.080 0.000 1.174 247 I CA -0.055 61.286 61.300 0.069 0.000 1.405 247 I CB 0.398 38.455 38.000 0.097 0.000 1.385 247 I HN 0.608 nan 8.210 nan 0.000 0.594 248 D N 7.382 127.805 120.400 0.038 0.000 2.489 248 D HA 0.015 4.655 4.640 -0.000 0.000 0.237 248 D C -0.219 176.082 176.300 0.001 0.000 1.212 248 D CA 0.448 54.458 54.000 0.017 0.000 1.058 248 D CB 0.267 41.064 40.800 -0.005 0.000 1.098 248 D HN 0.509 nan 8.370 nan 0.000 0.509 249 Q N 0.647 120.457 119.800 0.017 0.000 2.214 249 Q HA 0.342 4.682 4.340 -0.000 0.000 0.251 249 Q C -0.806 175.139 176.000 -0.091 0.000 0.936 249 Q CA -0.454 55.289 55.803 -0.100 0.000 0.894 249 Q CB 1.426 29.930 28.738 -0.390 0.000 1.252 249 Q HN 0.094 nan 8.270 nan 0.000 0.448 250 T N 2.882 117.355 114.554 -0.134 0.000 2.841 250 T HA 0.370 4.720 4.350 -0.000 0.000 0.285 250 T C -1.440 173.063 174.700 -0.328 0.000 0.991 250 T CA -0.372 61.591 62.100 -0.229 0.000 0.966 250 T CB 0.408 69.090 68.868 -0.310 0.000 0.962 250 T HN 0.428 nan 8.240 nan 0.000 0.438 251 F N 4.025 123.719 119.950 -0.427 0.000 2.410 251 F HA 0.599 5.126 4.527 -0.000 0.000 0.349 251 F C -1.443 174.115 175.800 -0.403 0.000 1.117 251 F CA -1.205 56.599 58.000 -0.327 0.000 1.104 251 F CB 0.577 39.473 39.000 -0.173 0.000 1.122 251 F HN 0.495 nan 8.300 nan 0.000 0.483 252 Y N 7.612 127.460 120.300 -0.753 0.000 2.345 252 Y HA 0.352 4.902 4.550 -0.000 0.000 0.331 252 Y C -1.840 173.542 175.900 -0.863 0.000 0.959 252 Y CA -2.393 55.365 58.100 -0.570 0.000 1.204 252 Y CB 1.159 39.475 38.460 -0.239 0.000 1.135 252 Y HN 0.487 nan 8.280 nan 0.000 0.477 253 P HA -0.166 nan 4.420 nan 0.000 0.217 253 P C -0.650 176.642 177.300 -0.013 0.000 1.148 253 P CA 1.626 64.607 63.100 -0.198 0.000 0.828 253 P CB 0.306 32.031 31.700 0.042 0.000 0.783 254 N N -4.237 114.453 118.700 -0.017 0.000 3.106 254 N HA 0.013 4.752 4.740 -0.000 0.000 0.253 254 N C 0.812 176.312 175.510 -0.017 0.000 1.506 254 N CA -0.777 52.288 53.050 0.026 0.000 0.876 254 N CB -0.452 38.058 38.487 0.038 0.000 1.452 254 N HN -0.102 nan 8.380 nan 0.000 0.542 255 H N -0.331 118.686 119.070 -0.087 0.000 2.456 255 H HA 0.059 4.615 4.556 -0.000 0.000 0.296 255 H C 0.398 175.647 175.328 -0.132 0.000 1.079 255 H CA 1.329 57.286 56.048 -0.152 0.000 1.322 255 H CB -0.014 29.659 29.762 -0.149 0.000 1.388 255 H HN 0.627 nan 8.280 nan 0.000 0.538 256 K N 0.409 120.338 120.400 -0.786 0.000 2.211 256 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 256 K C 1.858 178.334 176.600 -0.207 0.000 1.047 256 K CA 1.307 57.278 56.287 -0.526 0.000 0.935 256 K CB 0.194 32.451 32.500 -0.405 0.000 0.728 256 K HN 0.313 nan 8.250 nan 0.000 0.452 257 E N 0.136 120.268 120.200 -0.115 0.000 2.478 257 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 257 E C 0.276 176.885 176.600 0.014 0.000 1.045 257 E CA 0.356 56.782 56.400 0.043 0.000 0.868 257 E CB 0.203 30.025 29.700 0.202 0.000 0.885 257 E HN 0.353 nan 8.360 nan 0.000 0.505 258 M N 1.681 121.121 119.600 -0.267 0.000 2.775 258 M HA 0.127 4.607 4.480 -0.000 0.000 0.313 258 M C 0.981 177.270 176.300 -0.018 0.000 1.429 258 M CA 0.062 55.088 55.300 -0.456 0.000 1.494 258 M CB 0.264 32.434 32.600 -0.716 0.000 1.274 258 M HN -0.025 nan 8.290 nan 0.000 0.491 259 L N 0.075 121.399 121.223 0.168 0.000 2.347 259 L HA 0.221 4.561 4.340 -0.000 0.000 0.196 259 L C 1.040 178.089 176.870 0.298 0.000 1.072 259 L CA 0.305 55.261 54.840 0.194 0.000 0.817 259 L CB 0.027 42.154 42.059 0.113 0.000 1.029 259 L HN 0.663 nan 8.230 nan 0.000 0.478 260 S N -2.223 113.575 115.700 0.163 0.000 2.757 260 S HA 0.544 5.014 4.470 -0.000 0.000 0.285 260 S C -0.770 173.563 174.600 -0.446 0.000 1.196 260 S CA -0.644 57.483 58.200 -0.121 0.000 0.856 260 S CB 2.148 65.342 63.200 -0.010 0.000 1.212 260 S HN -0.012 nan 8.310 nan 0.000 0.516 261 S N -0.320 115.067 115.700 -0.520 0.000 2.546 261 S HA 0.535 5.004 4.470 -0.000 0.000 0.272 261 S C 0.881 175.191 174.600 -0.482 0.000 1.140 261 S CA 0.034 57.863 58.200 -0.618 0.000 0.920 261 S CB 1.155 63.707 63.200 -1.079 0.000 1.083 261 S HN 0.978 nan 8.310 nan 0.000 0.476 262 T N 1.874 116.240 114.554 -0.314 0.000 2.635 262 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 262 T C 1.162 175.707 174.700 -0.258 0.000 1.040 262 T CA 1.984 63.958 62.100 -0.211 0.000 1.156 262 T CB -1.020 67.761 68.868 -0.144 0.000 0.863 262 T HN 0.943 nan 8.240 nan 0.000 0.430 263 T N -1.236 113.098 114.554 -0.367 0.000 2.926 263 T HA 0.682 5.032 4.350 -0.000 0.000 0.289 263 T C -1.516 172.831 174.700 -0.589 0.000 1.054 263 T CA -1.068 60.839 62.100 -0.322 0.000 1.015 263 T CB 1.817 70.586 68.868 -0.165 0.000 1.167 263 T HN 0.235 nan 8.240 nan 0.000 0.526 264 Y N 0.223 120.473 120.300 -0.083 0.000 2.553 264 Y HA 0.632 5.182 4.550 -0.000 0.000 0.347 264 Y C -2.141 173.723 175.900 -0.060 0.000 1.019 264 Y CA -1.914 56.134 58.100 -0.087 0.000 1.032 264 Y CB 1.629 40.027 38.460 -0.104 0.000 1.284 264 Y HN 0.669 nan 8.280 nan 0.000 0.466 265 P HA 0.505 nan 4.420 nan 0.000 0.276 265 P C -1.082 176.255 177.300 0.061 0.000 1.261 265 P CA -0.389 62.764 63.100 0.088 0.000 0.800 265 P CB 1.672 33.262 31.700 -0.183 0.000 1.066 266 V N -2.517 117.435 119.914 0.064 0.000 3.102 266 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 266 V C -0.681 175.433 176.094 0.032 0.000 1.135 266 V CA -0.968 61.352 62.300 0.034 0.000 1.022 266 V CB 1.855 33.676 31.823 -0.002 0.000 1.056 266 V HN 0.265 nan 8.190 nan 0.000 0.436 267 V N 2.115 122.060 119.914 0.052 0.000 2.409 267 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 267 V C -0.135 176.032 176.094 0.122 0.000 1.020 267 V CA -0.459 61.869 62.300 0.047 0.000 0.848 267 V CB 1.564 33.438 31.823 0.084 0.000 0.990 267 V HN 0.776 nan 8.190 nan 0.000 0.430 268 V N 5.900 125.896 119.914 0.136 0.000 2.439 268 V HA 0.441 4.561 4.120 -0.000 0.000 0.282 268 V C 0.054 176.224 176.094 0.128 0.000 1.039 268 V CA -0.701 61.683 62.300 0.140 0.000 0.913 268 V CB 1.627 33.504 31.823 0.090 0.000 0.983 268 V HN 0.804 nan 8.190 nan 0.000 0.460 269 K N 5.954 126.427 120.400 0.121 0.000 2.483 269 K HA 0.566 4.885 4.320 -0.000 0.000 0.256 269 K C -0.893 175.767 176.600 0.101 0.000 0.961 269 K CA -0.397 55.953 56.287 0.105 0.000 0.873 269 K CB 1.773 34.333 32.500 0.100 0.000 1.107 269 K HN 0.597 nan 8.250 nan 0.000 0.432 270 M N 2.247 121.878 119.600 0.052 0.000 2.146 270 M HA 0.186 4.666 4.480 -0.000 0.000 0.357 270 M C 1.082 177.370 176.300 -0.020 0.000 1.261 270 M CA 0.306 55.614 55.300 0.013 0.000 1.106 270 M CB 0.935 33.514 32.600 -0.035 0.000 1.612 270 M HN 0.963 nan 8.290 nan 0.000 0.470 271 G N 2.053 110.811 108.800 -0.070 0.000 2.614 271 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.303 271 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.303 271 G C -0.631 174.315 174.900 0.076 0.000 1.270 271 G CA 0.209 45.155 45.100 -0.257 0.000 0.988 271 G HN 0.899 nan 8.290 nan 0.000 0.551 272 H N 0.331 119.347 119.070 -0.089 0.000 2.860 272 H HA 0.693 5.249 4.556 -0.000 0.000 0.312 272 H C 0.081 175.215 175.328 -0.323 0.000 0.995 272 H CA 0.762 56.783 56.048 -0.044 0.000 1.311 272 H CB 0.569 30.441 29.762 0.183 0.000 1.478 272 H HN 1.219 nan 8.280 nan 0.000 0.508 273 A N 4.371 126.801 122.820 -0.649 0.000 2.602 273 A HA 0.553 4.872 4.320 -0.000 0.000 0.290 273 A C -1.444 175.582 177.584 -0.930 0.000 1.114 273 A CA -0.836 50.751 52.037 -0.750 0.000 0.683 273 A CB 1.464 20.265 19.000 -0.331 0.000 1.281 273 A HN 0.757 nan 8.150 nan 0.000 0.416 274 H N -0.393 118.549 119.070 -0.214 0.000 2.812 274 H HA 0.602 5.158 4.556 -0.001 0.000 0.355 274 H C 0.112 175.403 175.328 -0.063 0.000 1.207 274 H CA -0.154 55.785 56.048 -0.182 0.000 1.217 274 H CB 1.486 31.042 29.762 -0.343 0.000 1.874 274 H HN 0.869 nan 8.280 nan 0.000 0.581 275 S N -0.183 115.588 115.700 0.120 0.000 3.614 275 S HA -0.205 4.265 4.470 -0.000 0.000 0.360 275 S C 1.334 175.937 174.600 0.004 0.000 1.023 275 S CA 1.262 59.502 58.200 0.067 0.000 1.114 275 S CB -1.552 61.698 63.200 0.083 0.000 0.907 275 S HN 1.282 nan 8.310 nan 0.000 0.470 276 G N 0.102 108.892 108.800 -0.017 0.000 2.234 276 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.260 276 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.260 276 G C 0.141 175.016 174.900 -0.042 0.000 0.987 276 G CA 0.452 45.520 45.100 -0.053 0.000 0.625 276 G HN 0.788 nan 8.290 nan 0.000 0.532 277 M N 1.033 120.608 119.600 -0.042 0.000 2.248 277 M HA 0.405 4.885 4.480 -0.000 0.000 0.345 277 M C 1.615 177.885 176.300 -0.050 0.000 1.243 277 M CA 2.045 57.316 55.300 -0.048 0.000 1.090 277 M CB 0.180 32.742 32.600 -0.064 0.000 1.683 277 M HN 1.628 nan 8.290 nan 0.000 0.450 278 G N 3.493 112.275 108.800 -0.030 0.000 2.168 278 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.263 278 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.263 278 G C -0.332 174.585 174.900 0.028 0.000 0.977 278 G CA 0.494 45.583 45.100 -0.019 0.000 0.659 278 G HN 0.674 nan 8.290 nan 0.000 0.533 279 K N 0.068 120.508 120.400 0.066 0.000 2.235 279 K HA 0.674 4.993 4.320 -0.000 0.000 0.266 279 K C -0.007 176.753 176.600 0.267 0.000 0.980 279 K CA -0.431 55.953 56.287 0.161 0.000 0.849 279 K CB 2.849 35.454 32.500 0.174 0.000 1.098 279 K HN 0.687 nan 8.250 nan 0.000 0.445 280 V N -0.752 119.334 119.914 0.287 0.000 2.925 280 V HA 0.500 4.620 4.120 -0.000 0.000 0.311 280 V C -1.016 175.167 176.094 0.149 0.000 1.104 280 V CA -1.163 61.317 62.300 0.300 0.000 0.954 280 V CB 1.872 33.780 31.823 0.141 0.000 1.022 280 V HN 0.738 nan 8.190 nan 0.000 0.427 281 K N 2.367 122.757 120.400 -0.018 0.000 2.201 281 K HA 0.739 5.059 4.320 -0.000 0.000 0.278 281 K C -1.322 175.161 176.600 -0.196 0.000 1.027 281 K CA -0.507 55.522 56.287 -0.429 0.000 0.909 281 K CB 1.658 33.534 32.500 -1.040 0.000 1.062 281 K HN 0.743 nan 8.250 nan 0.000 0.465 282 V N 4.623 124.469 119.914 -0.114 0.000 2.444 282 V HA 0.129 4.248 4.120 -0.000 0.000 0.294 282 V C -0.257 175.835 176.094 -0.003 0.000 1.022 282 V CA -0.671 61.634 62.300 0.008 0.000 0.850 282 V CB 1.544 33.492 31.823 0.209 0.000 0.992 282 V HN 0.881 nan 8.190 nan 0.000 0.426 283 D N 2.947 123.287 120.400 -0.100 0.000 2.346 283 D HA 0.081 4.720 4.640 -0.000 0.000 0.206 283 D C 0.423 176.533 176.300 -0.317 0.000 1.001 283 D CA 0.738 54.650 54.000 -0.147 0.000 0.871 283 D CB 0.414 41.114 40.800 -0.167 0.000 0.943 283 D HN 0.802 nan 8.370 nan 0.000 0.518 284 N N -1.550 116.828 118.700 -0.537 0.000 3.020 284 N HA 0.070 4.809 4.740 -0.000 0.000 0.248 284 N C 0.382 175.315 175.510 -0.961 0.000 1.480 284 N CA -0.648 51.815 53.050 -0.978 0.000 0.874 284 N CB 1.232 39.427 38.487 -0.486 0.000 1.433 284 N HN -0.370 nan 8.380 nan 0.000 0.530 285 Q N 0.081 119.361 119.800 -0.866 0.000 2.045 285 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 285 Q C 1.111 177.131 176.000 0.034 0.000 0.991 285 Q CA 2.261 57.906 55.803 -0.264 0.000 0.851 285 Q CB -0.716 27.927 28.738 -0.158 0.000 0.911 285 Q HN 0.774 nan 8.270 nan 0.000 0.418 286 H N -0.734 118.284 119.070 -0.087 0.000 2.319 286 H HA -0.133 4.423 4.556 -0.001 0.000 0.299 286 H C 1.533 176.848 175.328 -0.021 0.000 1.092 286 H CA 0.852 56.877 56.048 -0.038 0.000 1.302 286 H CB 0.086 29.813 29.762 -0.058 0.000 1.373 286 H HN 0.395 nan 8.280 nan 0.000 0.497 287 D N 0.273 120.722 120.400 0.081 0.000 2.144 287 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 287 D C 1.854 178.203 176.300 0.080 0.000 0.984 287 D CA 0.680 54.703 54.000 0.039 0.000 0.834 287 D CB -0.461 40.332 40.800 -0.012 0.000 0.955 287 D HN 0.236 nan 8.370 nan 0.000 0.465 288 F N 1.454 121.393 119.950 -0.018 0.000 2.134 288 F HA -0.197 4.330 4.527 -0.001 0.000 0.299 288 F C 2.303 178.108 175.800 0.008 0.000 1.097 288 F CA 1.506 59.528 58.000 0.036 0.000 1.264 288 F CB -0.193 38.895 39.000 0.145 0.000 1.001 288 F HN -0.076 nan 8.300 nan 0.000 0.479 289 Q N -0.108 119.759 119.800 0.112 0.000 2.084 289 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 289 Q C 1.896 177.847 176.000 -0.083 0.000 0.978 289 Q CA 1.804 57.609 55.803 0.004 0.000 0.844 289 Q CB -0.294 28.489 28.738 0.076 0.000 0.898 289 Q HN 0.373 nan 8.270 nan 0.000 0.426 290 D N 0.305 120.671 120.400 -0.056 0.000 2.097 290 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 290 D C 1.729 177.959 176.300 -0.117 0.000 0.989 290 D CA 0.881 54.835 54.000 -0.076 0.000 0.827 290 D CB -0.058 40.712 40.800 -0.051 0.000 0.966 290 D HN 0.157 nan 8.370 nan 0.000 0.456 291 I N 1.081 121.565 120.570 -0.144 0.000 2.493 291 I HA -0.139 4.030 4.170 -0.000 0.000 0.254 291 I C 2.318 178.279 176.117 -0.261 0.000 1.160 291 I CA 0.475 61.669 61.300 -0.178 0.000 1.445 291 I CB -1.083 36.818 38.000 -0.165 0.000 1.086 291 I HN -0.133 nan 8.210 nan 0.000 0.433 292 A N 0.639 123.243 122.820 -0.359 0.000 1.930 292 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 292 A C 2.491 179.955 177.584 -0.200 0.000 1.175 292 A CA 1.828 53.651 52.037 -0.356 0.000 0.627 292 A CB -0.688 18.061 19.000 -0.418 0.000 0.815 292 A HN 0.522 nan 8.150 nan 0.000 0.443 293 S N -0.528 115.069 115.700 -0.171 0.000 2.447 293 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 293 S C 1.650 176.127 174.600 -0.205 0.000 1.006 293 S CA 1.327 59.422 58.200 -0.175 0.000 0.957 293 S CB -0.515 62.611 63.200 -0.122 0.000 0.773 293 S HN 0.216 nan 8.310 nan 0.000 0.507 294 V N 1.322 121.133 119.914 -0.172 0.000 2.407 294 V HA -0.041 4.079 4.120 -0.000 0.000 0.245 294 V C 2.626 178.621 176.094 -0.164 0.000 1.041 294 V CA 1.219 63.429 62.300 -0.150 0.000 1.040 294 V CB -0.609 31.145 31.823 -0.115 0.000 0.671 294 V HN 0.442 nan 8.190 nan 0.000 0.455 295 V N 0.809 120.621 119.914 -0.170 0.000 2.380 295 V HA -0.330 3.790 4.120 -0.000 0.000 0.251 295 V C 2.766 178.753 176.094 -0.178 0.000 1.063 295 V CA 2.135 64.348 62.300 -0.144 0.000 1.055 295 V CB -1.199 30.552 31.823 -0.121 0.000 0.657 295 V HN 0.571 nan 8.190 nan 0.000 0.455 296 A N -0.433 122.187 122.820 -0.333 0.000 1.948 296 A HA -0.195 4.124 4.320 -0.000 0.000 0.220 296 A C 2.170 179.575 177.584 -0.297 0.000 1.177 296 A CA 1.917 53.607 52.037 -0.578 0.000 0.636 296 A CB -0.506 17.844 19.000 -1.084 0.000 0.815 296 A HN 0.541 nan 8.150 nan 0.000 0.449 297 L N -0.162 120.928 121.223 -0.222 0.000 2.313 297 L HA -0.082 4.258 4.340 -0.000 0.000 0.214 297 L C 2.710 179.510 176.870 -0.117 0.000 1.119 297 L CA 1.487 56.238 54.840 -0.148 0.000 0.809 297 L CB -0.625 41.359 42.059 -0.125 0.000 0.933 297 L HN 0.669 nan 8.230 nan 0.000 0.449 298 T N -3.988 110.494 114.554 -0.120 0.000 3.055 298 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 298 T C 0.986 175.628 174.700 -0.097 0.000 1.111 298 T CA -0.047 61.989 62.100 -0.107 0.000 1.118 298 T CB -0.116 68.682 68.868 -0.116 0.000 0.909 298 T HN 0.213 nan 8.240 nan 0.000 0.501 299 K N 1.052 121.399 120.400 -0.089 0.000 3.077 299 K HA -0.153 4.166 4.320 -0.000 0.000 0.264 299 K C 0.018 176.585 176.600 -0.055 0.000 1.008 299 K CA 0.786 57.041 56.287 -0.054 0.000 0.740 299 K CB -2.105 30.368 32.500 -0.046 0.000 1.273 299 K HN 0.606 nan 8.250 nan 0.000 0.477 300 T N -1.500 113.004 114.554 -0.084 0.000 2.681 300 T HA 0.522 4.872 4.350 -0.000 0.000 0.296 300 T C -1.022 173.612 174.700 -0.111 0.000 1.157 300 T CA -0.817 61.193 62.100 -0.150 0.000 1.025 300 T CB 0.736 69.412 68.868 -0.320 0.000 1.441 300 T HN 0.221 nan 8.240 nan 0.000 0.504 301 Y N 0.547 120.872 120.300 0.042 0.000 2.240 301 Y HA 0.819 5.369 4.550 -0.000 0.000 0.341 301 Y C -0.022 175.877 175.900 -0.000 0.000 1.326 301 Y CA -0.773 57.311 58.100 -0.026 0.000 1.569 301 Y CB -0.102 38.358 38.460 0.001 0.000 1.426 301 Y HN 0.835 nan 8.280 nan 0.000 0.587 302 A N 0.044 123.034 122.820 0.283 0.000 2.586 302 A HA 0.716 5.036 4.320 -0.000 0.000 0.290 302 A C -0.812 176.931 177.584 0.264 0.000 1.086 302 A CA -0.321 51.868 52.037 0.254 0.000 0.665 302 A CB 0.885 19.954 19.000 0.116 0.000 1.279 302 A HN 1.336 nan 8.150 nan 0.000 0.423 303 T N -1.612 113.091 114.554 0.249 0.000 2.906 303 T HA 0.929 5.279 4.350 -0.000 0.000 0.295 303 T C -0.350 174.487 174.700 0.228 0.000 1.075 303 T CA -0.108 62.105 62.100 0.188 0.000 1.005 303 T CB 1.755 70.653 68.868 0.050 0.000 1.136 303 T HN 2.317 nan 8.240 nan 0.000 0.498 304 A N 1.376 124.326 122.820 0.216 0.000 2.475 304 A HA 0.892 5.211 4.320 -0.000 0.000 0.301 304 A C -0.744 176.884 177.584 0.073 0.000 1.059 304 A CA -0.922 51.255 52.037 0.233 0.000 0.710 304 A CB 1.441 20.712 19.000 0.452 0.000 1.288 304 A HN 1.172 nan 8.150 nan 0.000 0.408 305 E N 0.880 121.105 120.200 0.043 0.000 2.390 305 E HA 0.542 4.892 4.350 -0.000 0.000 0.280 305 E C -3.138 173.445 176.600 -0.028 0.000 0.992 305 E CA -2.187 54.202 56.400 -0.017 0.000 0.790 305 E CB 1.566 31.245 29.700 -0.034 0.000 1.248 305 E HN 0.242 nan 8.360 nan 0.000 0.447 306 P HA -0.025 nan 4.420 nan 0.000 0.264 306 P C -0.950 176.309 177.300 -0.069 0.000 1.183 306 P CA 0.037 63.086 63.100 -0.084 0.000 0.763 306 P CB 0.061 31.686 31.700 -0.126 0.000 0.807 307 F N 4.899 124.749 119.950 -0.166 0.000 2.456 307 F HA 0.263 4.790 4.527 -0.000 0.000 0.358 307 F C -0.276 175.417 175.800 -0.178 0.000 1.095 307 F CA -0.308 57.581 58.000 -0.185 0.000 1.216 307 F CB 0.147 39.014 39.000 -0.223 0.000 1.125 307 F HN 0.120 nan 8.300 nan 0.000 0.549 308 I N 5.599 125.599 120.570 -0.951 0.000 2.336 308 I HA 0.093 4.263 4.170 -0.000 0.000 0.292 308 I C -0.153 175.372 176.117 -0.986 0.000 0.991 308 I CA -0.548 60.278 61.300 -0.791 0.000 1.227 308 I CB 0.969 38.618 38.000 -0.585 0.000 1.366 308 I HN 0.512 nan 8.210 nan 0.000 0.466 309 D N 6.210 126.288 120.400 -0.537 0.000 2.498 309 D HA 0.286 4.925 4.640 -0.000 0.000 0.229 309 D C 0.128 176.313 176.300 -0.192 0.000 1.188 309 D CA -0.048 53.794 54.000 -0.264 0.000 1.028 309 D CB 0.220 40.992 40.800 -0.047 0.000 1.087 309 D HN 0.583 nan 8.370 nan 0.000 0.510 310 A N 3.513 126.206 122.820 -0.211 0.000 2.366 310 A HA 0.189 4.509 4.320 -0.000 0.000 0.272 310 A C 1.456 179.025 177.584 -0.025 0.000 1.135 310 A CA -0.515 51.447 52.037 -0.125 0.000 0.804 310 A CB 0.744 19.678 19.000 -0.110 0.000 1.064 310 A HN 0.527 nan 8.150 nan 0.000 0.499 311 K N 0.984 121.359 120.400 -0.041 0.000 2.103 311 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 311 K C -0.295 176.435 176.600 0.218 0.000 1.052 311 K CA 1.671 58.013 56.287 0.093 0.000 0.945 311 K CB -0.093 32.494 32.500 0.145 0.000 0.722 311 K HN 0.864 nan 8.250 nan 0.000 0.443 312 Y N -1.671 118.723 120.300 0.157 0.000 2.810 312 Y HA 0.277 4.827 4.550 -0.001 0.000 0.355 312 Y C -2.182 173.809 175.900 0.152 0.000 1.211 312 Y CA -2.026 56.154 58.100 0.133 0.000 1.112 312 Y CB 0.441 38.969 38.460 0.114 0.000 1.383 312 Y HN 0.042 nan 8.280 nan 0.000 0.458 313 D N 0.480 121.089 120.400 0.348 0.000 2.419 313 D HA 0.664 5.304 4.640 -0.000 0.000 0.234 313 D C -0.990 175.515 176.300 0.342 0.000 1.014 313 D CA -0.854 53.299 54.000 0.254 0.000 0.919 313 D CB 2.682 43.576 40.800 0.157 0.000 1.366 313 D HN 1.023 nan 8.370 nan 0.000 0.490 314 V N -2.213 117.857 119.914 0.259 0.000 2.962 314 V HA 0.759 4.879 4.120 -0.000 0.000 0.313 314 V C -0.797 175.365 176.094 0.113 0.000 1.099 314 V CA -1.097 61.314 62.300 0.186 0.000 0.971 314 V CB 1.854 33.751 31.823 0.123 0.000 1.028 314 V HN 0.785 nan 8.190 nan 0.000 0.430 315 R N 1.770 122.328 120.500 0.097 0.000 2.502 315 R HA 0.746 5.086 4.340 -0.000 0.000 0.300 315 R C -1.953 174.390 176.300 0.072 0.000 0.984 315 R CA -0.486 55.677 56.100 0.105 0.000 0.882 315 R CB 2.221 32.608 30.300 0.144 0.000 1.180 315 R HN 0.777 nan 8.270 nan 0.000 0.444 316 V N 5.705 125.649 119.914 0.051 0.000 2.350 316 V HA 0.236 4.356 4.120 -0.000 0.000 0.276 316 V C -0.006 176.164 176.094 0.126 0.000 1.028 316 V CA -0.552 61.777 62.300 0.048 0.000 0.860 316 V CB 1.252 33.094 31.823 0.030 0.000 0.990 316 V HN 0.754 nan 8.190 nan 0.000 0.453 317 Q N 4.006 123.880 119.800 0.124 0.000 2.248 317 Q HA 0.751 5.091 4.340 -0.000 0.000 0.263 317 Q C -0.895 175.121 176.000 0.027 0.000 1.007 317 Q CA -1.073 54.790 55.803 0.099 0.000 0.877 317 Q CB 2.694 31.501 28.738 0.115 0.000 1.315 317 Q HN 0.584 nan 8.270 nan 0.000 0.454 318 K N 2.514 122.883 120.400 -0.052 0.000 2.601 318 K HA 0.431 4.750 4.320 -0.000 0.000 0.249 318 K C -1.820 174.684 176.600 -0.160 0.000 0.966 318 K CA -0.444 55.690 56.287 -0.256 0.000 0.827 318 K CB 1.319 33.625 32.500 -0.325 0.000 1.178 318 K HN 0.790 nan 8.250 nan 0.000 0.437 319 I N 5.029 125.500 120.570 -0.164 0.000 2.420 319 I HA 0.297 4.467 4.170 -0.000 0.000 0.282 319 I C 0.863 176.919 176.117 -0.102 0.000 1.019 319 I CA -0.160 61.090 61.300 -0.083 0.000 1.130 319 I CB 1.289 39.270 38.000 -0.032 0.000 1.262 319 I HN 1.078 nan 8.210 nan 0.000 0.454 320 G N 5.870 114.621 108.800 -0.081 0.000 2.574 320 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.301 320 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.301 320 G C 0.495 175.328 174.900 -0.113 0.000 1.166 320 G CA 0.021 45.084 45.100 -0.061 0.000 0.971 320 G HN 0.521 nan 8.290 nan 0.000 0.542 321 Q N 1.397 121.151 119.800 -0.078 0.000 2.172 321 Q HA 0.228 4.568 4.340 -0.000 0.000 0.217 321 Q C 0.510 176.492 176.000 -0.031 0.000 0.832 321 Q CA -0.161 55.614 55.803 -0.048 0.000 1.010 321 Q CB 0.284 29.061 28.738 0.065 0.000 1.133 321 Q HN 0.584 nan 8.270 nan 0.000 0.489 322 N N 0.434 119.057 118.700 -0.128 0.000 2.419 322 N HA 0.193 4.932 4.740 -0.000 0.000 0.277 322 N C -1.395 174.042 175.510 -0.122 0.000 1.006 322 N CA -0.067 52.968 53.050 -0.024 0.000 0.923 322 N CB 0.732 39.212 38.487 -0.012 0.000 1.140 322 N HN -0.147 nan 8.380 nan 0.000 0.488 323 Y N 1.740 122.036 120.300 -0.006 0.000 2.468 323 Y HA 0.490 5.040 4.550 -0.001 0.000 0.342 323 Y C 0.113 175.988 175.900 -0.042 0.000 1.021 323 Y CA -0.650 57.447 58.100 -0.005 0.000 1.079 323 Y CB 1.758 40.218 38.460 0.001 0.000 1.226 323 Y HN 0.242 nan 8.280 nan 0.000 0.460 324 K N 1.286 121.752 120.400 0.109 0.000 2.532 324 K HA 0.892 5.212 4.320 -0.000 0.000 0.265 324 K C -1.602 174.961 176.600 -0.062 0.000 0.948 324 K CA -1.147 55.111 56.287 -0.048 0.000 0.842 324 K CB 2.855 35.305 32.500 -0.084 0.000 1.392 324 K HN 0.694 nan 8.250 nan 0.000 0.436 325 A N 2.091 124.784 122.820 -0.212 0.000 2.374 325 A HA 0.719 5.038 4.320 -0.000 0.000 0.305 325 A C -1.878 175.519 177.584 -0.313 0.000 1.053 325 A CA -0.524 51.420 52.037 -0.154 0.000 0.726 325 A CB 0.642 19.622 19.000 -0.033 0.000 1.229 325 A HN 0.598 nan 8.150 nan 0.000 0.431 326 Y N 0.848 121.155 120.300 0.012 0.000 2.462 326 Y HA 0.636 5.185 4.550 -0.001 0.000 0.346 326 Y C 0.133 176.043 175.900 0.017 0.000 0.976 326 Y CA -0.626 57.488 58.100 0.022 0.000 1.044 326 Y CB 2.433 40.916 38.460 0.037 0.000 1.230 326 Y HN 0.736 nan 8.280 nan 0.000 0.455 327 M N 4.508 124.210 119.600 0.170 0.000 2.294 327 M HA 0.558 5.038 4.480 -0.000 0.000 0.335 327 M C -1.296 175.069 176.300 0.108 0.000 1.079 327 M CA -0.622 54.723 55.300 0.075 0.000 0.982 327 M CB 1.231 33.731 32.600 -0.166 0.000 1.651 327 M HN 0.834 nan 8.290 nan 0.000 0.437 328 R N 3.123 123.717 120.500 0.156 0.000 2.534 328 R HA 0.654 4.993 4.340 -0.000 0.000 0.301 328 R C -1.416 174.980 176.300 0.159 0.000 0.961 328 R CA -0.255 55.921 56.100 0.126 0.000 0.871 328 R CB 2.073 32.436 30.300 0.106 0.000 1.170 328 R HN 0.837 nan 8.270 nan 0.000 0.446 336 K N 3.524 123.561 120.400 -0.605 0.000 2.150 336 K HA 0.193 4.512 4.320 -0.000 0.000 0.261 336 K C 1.461 177.932 176.600 -0.216 0.000 1.127 336 K CA 0.665 56.607 56.287 -0.576 0.000 0.989 336 K CB 0.866 32.888 32.500 -0.796 0.000 1.475 336 K HN 0.114 nan 8.250 nan 0.000 0.391 337 T N -1.250 113.264 114.554 -0.067 0.000 3.139 337 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 337 T C 1.423 176.105 174.700 -0.030 0.000 1.164 337 T CA 0.980 63.074 62.100 -0.010 0.000 1.075 337 T CB -0.147 68.751 68.868 0.050 0.000 0.904 337 T HN 0.324 nan 8.240 nan 0.000 0.540 338 N N 1.310 119.966 118.700 -0.074 0.000 2.333 338 N HA -0.030 4.710 4.740 -0.000 0.000 0.178 338 N C -0.162 175.304 175.510 -0.073 0.000 1.018 338 N CA 0.746 53.758 53.050 -0.064 0.000 0.882 338 N CB -0.092 38.343 38.487 -0.086 0.000 0.984 338 N HN 0.403 nan 8.380 nan 0.000 0.434 339 T N 0.605 115.092 114.554 -0.112 0.000 2.794 339 T HA 0.640 4.990 4.350 -0.000 0.000 0.280 339 T C 0.088 174.746 174.700 -0.069 0.000 0.987 339 T CA 0.021 62.064 62.100 -0.096 0.000 0.993 339 T CB 1.303 70.090 68.868 -0.136 0.000 0.939 339 T HN 0.519 nan 8.240 nan 0.000 0.449 340 G N 2.588 111.361 108.800 -0.045 0.000 2.685 340 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.387 340 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.387 340 G C -0.124 174.764 174.900 -0.020 0.000 1.324 340 G CA -0.616 44.467 45.100 -0.029 0.000 0.878 340 G HN 1.315 nan 8.290 nan 0.000 0.527 341 S N -0.343 115.350 115.700 -0.011 0.000 2.549 341 S HA 0.735 5.205 4.470 -0.000 0.000 0.283 341 S C 0.467 175.069 174.600 0.002 0.000 1.320 341 S CA 1.043 59.239 58.200 -0.005 0.000 1.058 341 S CB 1.462 64.661 63.200 -0.001 0.000 0.882 341 S HN 2.446 nan 8.310 nan 0.000 0.498 342 A N 3.494 126.315 122.820 0.003 0.000 2.594 342 A HA 0.766 5.085 4.320 -0.000 0.000 0.291 342 A C -0.843 176.749 177.584 0.014 0.000 1.105 342 A CA -0.979 51.066 52.037 0.015 0.000 0.694 342 A CB 1.307 20.317 19.000 0.016 0.000 1.291 342 A HN 0.711 nan 8.150 nan 0.000 0.410 343 M N 1.403 121.019 119.600 0.026 0.000 2.336 343 M HA 0.503 4.983 4.480 -0.000 0.000 0.342 343 M C -1.083 175.237 176.300 0.032 0.000 1.128 343 M CA -0.324 54.990 55.300 0.024 0.000 1.016 343 M CB 0.835 33.452 32.600 0.028 0.000 1.665 343 M HN 0.608 nan 8.290 nan 0.000 0.445 344 L N 2.156 123.396 121.223 0.028 0.000 2.329 344 L HA 0.492 4.832 4.340 -0.000 0.000 0.279 344 L C -0.455 176.474 176.870 0.098 0.000 1.014 344 L CA -0.537 54.336 54.840 0.055 0.000 0.814 344 L CB 2.001 44.057 42.059 -0.004 0.000 1.257 344 L HN 0.623 nan 8.230 nan 0.000 0.424 345 E N 2.817 123.101 120.200 0.139 0.000 2.244 345 E HA 0.167 4.517 4.350 -0.000 0.000 0.260 345 E C -0.960 175.736 176.600 0.160 0.000 0.884 345 E CA -0.498 55.971 56.400 0.115 0.000 0.777 345 E CB 1.526 31.236 29.700 0.016 0.000 1.197 345 E HN 0.430 nan 8.360 nan 0.000 0.416 346 Q N 5.343 125.243 119.800 0.166 0.000 2.297 346 Q HA 0.306 4.646 4.340 -0.000 0.000 0.267 346 Q C -0.217 175.718 176.000 -0.108 0.000 1.006 346 Q CA -0.221 55.502 55.803 -0.132 0.000 0.896 346 Q CB 0.451 29.067 28.738 -0.204 0.000 1.186 346 Q HN 0.705 nan 8.270 nan 0.000 0.392 347 I N -0.100 120.387 120.570 -0.138 0.000 3.023 347 I HA 0.802 4.971 4.170 -0.000 0.000 0.312 347 I C -0.421 175.658 176.117 -0.064 0.000 1.056 347 I CA -1.436 59.822 61.300 -0.071 0.000 1.033 347 I CB 1.623 39.607 38.000 -0.028 0.000 1.233 347 I HN 0.626 nan 8.210 nan 0.000 0.462 348 A N 4.169 126.960 122.820 -0.049 0.000 2.445 348 A HA 0.420 4.740 4.320 -0.000 0.000 0.242 348 A C 0.166 177.738 177.584 -0.020 0.000 1.075 348 A CA -0.227 51.775 52.037 -0.058 0.000 0.777 348 A CB 0.182 19.134 19.000 -0.080 0.000 1.013 348 A HN 0.695 nan 8.150 nan 0.000 0.493 349 M N 2.518 122.096 119.600 -0.036 0.000 2.162 349 M HA 0.223 4.703 4.480 -0.000 0.000 0.356 349 M C 0.666 176.882 176.300 -0.140 0.000 1.303 349 M CA 0.237 55.534 55.300 -0.005 0.000 1.116 349 M CB 0.652 33.225 32.600 -0.045 0.000 1.632 349 M HN 0.889 nan 8.290 nan 0.000 0.469 350 S N 1.623 117.158 115.700 -0.275 0.000 2.690 350 S HA 0.394 4.864 4.470 -0.000 0.000 0.291 350 S C 0.494 174.915 174.600 -0.298 0.000 1.138 350 S CA -0.811 57.163 58.200 -0.376 0.000 1.013 350 S CB 1.435 64.248 63.200 -0.646 0.000 1.053 350 S HN 0.599 nan 8.310 nan 0.000 0.539 351 D N 0.660 120.910 120.400 -0.250 0.000 2.178 351 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 351 D C 1.886 178.054 176.300 -0.221 0.000 0.980 351 D CA 1.077 54.960 54.000 -0.196 0.000 0.842 351 D CB -0.307 40.407 40.800 -0.144 0.000 0.948 351 D HN 0.665 nan 8.370 nan 0.000 0.472 352 R N -0.300 120.008 120.500 -0.320 0.000 2.080 352 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 352 R C 2.135 177.994 176.300 -0.735 0.000 1.137 352 R CA 1.231 57.070 56.100 -0.435 0.000 0.943 352 R CB -0.271 29.742 30.300 -0.478 0.000 0.846 352 R HN 0.136 nan 8.270 nan 0.000 0.431 353 Y N 0.966 120.787 120.300 -0.798 0.000 2.145 353 Y HA -0.189 4.361 4.550 -0.001 0.000 0.286 353 Y C 2.339 178.062 175.900 -0.295 0.000 1.145 353 Y CA 1.284 58.934 58.100 -0.749 0.000 1.148 353 Y CB -0.740 37.479 38.460 -0.400 0.000 0.981 353 Y HN 0.138 nan 8.280 nan 0.000 0.507 354 K N 0.116 120.490 120.400 -0.043 0.000 2.097 354 K HA -0.204 4.115 4.320 -0.000 0.000 0.206 354 K C 2.129 178.788 176.600 0.098 0.000 1.049 354 K CA 1.217 57.502 56.287 -0.003 0.000 0.933 354 K CB -0.442 31.935 32.500 -0.204 0.000 0.717 354 K HN 0.221 nan 8.250 nan 0.000 0.442 355 L N 0.416 121.667 121.223 0.047 0.000 2.046 355 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 355 L C 1.807 178.907 176.870 0.384 0.000 1.077 355 L CA 1.592 56.533 54.840 0.168 0.000 0.747 355 L CB -0.495 41.655 42.059 0.152 0.000 0.896 355 L HN 0.291 nan 8.230 nan 0.000 0.432 356 W N -0.972 120.475 121.300 0.246 0.000 2.335 356 W HA -0.141 4.518 4.660 -0.001 0.000 0.311 356 W C 2.787 179.471 176.519 0.276 0.000 1.213 356 W CA 1.348 58.879 57.345 0.310 0.000 1.274 356 W CB -1.482 28.072 29.460 0.157 0.000 1.148 356 W HN 0.103 nan 8.180 nan 0.000 0.498 357 V N 0.503 120.694 119.914 0.461 0.000 2.591 357 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 357 V C 1.853 178.112 176.094 0.275 0.000 1.053 357 V CA 2.165 64.666 62.300 0.335 0.000 1.068 357 V CB -0.447 31.556 31.823 0.299 0.000 0.689 357 V HN -0.119 nan 8.190 nan 0.000 0.462 358 D N 0.243 120.820 120.400 0.295 0.000 2.117 358 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 358 D C 2.342 178.736 176.300 0.156 0.000 0.987 358 D CA 2.131 56.269 54.000 0.230 0.000 0.829 358 D CB -0.383 40.547 40.800 0.216 0.000 0.961 358 D HN 0.681 nan 8.370 nan 0.000 0.460 359 T N -1.793 112.857 114.554 0.160 0.000 2.812 359 T HA -0.113 4.237 4.350 -0.000 0.000 0.264 359 T C 2.402 177.127 174.700 0.042 0.000 1.042 359 T CA 0.893 63.033 62.100 0.067 0.000 1.140 359 T CB -0.882 67.993 68.868 0.012 0.000 0.870 359 T HN 0.106 nan 8.240 nan 0.000 0.445 360 C N 2.509 121.885 119.300 0.126 0.000 2.435 360 C HA 0.037 4.497 4.460 -0.000 0.000 0.279 360 C C 3.355 178.401 174.990 0.094 0.000 1.321 360 C CA 1.006 60.084 59.018 0.101 0.000 1.752 360 C CB -1.387 26.472 27.740 0.198 0.000 1.959 360 C HN 0.826 nan 8.230 nan 0.000 0.500 361 S N 0.782 116.549 115.700 0.112 0.000 2.547 361 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 361 S C 1.304 175.949 174.600 0.075 0.000 0.980 361 S CA 1.166 59.425 58.200 0.097 0.000 0.941 361 S CB -0.586 62.663 63.200 0.082 0.000 0.763 361 S HN 0.751 nan 8.310 nan 0.000 0.532 362 E N 1.079 121.306 120.200 0.044 0.000 2.400 362 E HA 0.208 4.558 4.350 -0.000 0.000 0.195 362 E C 0.939 177.538 176.600 -0.001 0.000 1.012 362 E CA 0.023 56.438 56.400 0.025 0.000 0.875 362 E CB -0.114 29.587 29.700 0.002 0.000 0.859 362 E HN 0.831 nan 8.360 nan 0.000 0.498 363 I N -1.564 118.970 120.570 -0.061 0.000 2.993 363 I HA -0.047 4.123 4.170 -0.000 0.000 0.286 363 I C -0.251 175.851 176.117 -0.025 0.000 1.215 363 I CA -0.535 60.633 61.300 -0.220 0.000 1.393 363 I CB 0.016 37.694 38.000 -0.537 0.000 1.371 363 I HN -0.024 nan 8.210 nan 0.000 0.602 364 F N 3.547 123.578 119.950 0.134 0.000 3.079 364 F HA -0.158 4.369 4.527 -0.001 0.000 0.274 364 F C 1.504 177.466 175.800 0.270 0.000 0.940 364 F CA 1.115 59.255 58.000 0.233 0.000 0.932 364 F CB -2.274 36.873 39.000 0.244 0.000 0.891 364 F HN 1.075 nan 8.300 nan 0.000 0.722 365 G N -1.758 107.220 108.800 0.297 0.000 2.199 365 G HA2 0.294 4.254 3.960 -0.000 0.000 0.254 365 G HA3 0.294 4.254 3.960 -0.000 0.000 0.254 365 G C 0.985 175.978 174.900 0.155 0.000 0.982 365 G CA 0.711 45.930 45.100 0.199 0.000 0.632 365 G HN 2.388 nan 8.290 nan 0.000 0.529 366 G N -1.195 107.706 108.800 0.169 0.000 3.014 366 G HA2 0.373 4.333 3.960 -0.000 0.000 0.683 366 G HA3 0.373 4.333 3.960 -0.000 0.000 0.683 366 G C -0.694 174.288 174.900 0.135 0.000 1.271 366 G CA -0.313 44.862 45.100 0.125 0.000 0.843 366 G HN 1.212 nan 8.290 nan 0.000 0.612 367 L N 2.408 123.696 121.223 0.109 0.000 2.305 367 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 367 L C 0.552 177.447 176.870 0.043 0.000 1.013 367 L CA -1.091 53.795 54.840 0.077 0.000 0.819 367 L CB 1.637 43.745 42.059 0.082 0.000 1.227 367 L HN 0.561 nan 8.230 nan 0.000 0.417 368 D N 2.856 123.275 120.400 0.031 0.000 2.194 368 D HA 0.136 4.775 4.640 -0.000 0.000 0.204 368 D C 0.494 176.792 176.300 -0.004 0.000 0.964 368 D CA 1.423 55.434 54.000 0.019 0.000 0.846 368 D CB 0.842 41.664 40.800 0.037 0.000 0.962 368 D HN 0.340 nan 8.370 nan 0.000 0.490 369 I N 0.917 121.482 120.570 -0.009 0.000 2.466 369 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 369 I C -0.336 175.774 176.117 -0.011 0.000 1.026 369 I CA -0.621 60.671 61.300 -0.013 0.000 1.078 369 I CB 2.283 40.276 38.000 -0.012 0.000 1.249 369 I HN 0.073 nan 8.210 nan 0.000 0.429 370 C N 3.847 123.157 119.300 0.016 0.000 3.275 370 C HA 0.976 5.435 4.460 -0.000 0.000 0.340 370 C C -1.251 173.795 174.990 0.093 0.000 1.366 370 C CA -0.545 58.510 59.018 0.061 0.000 1.227 370 C CB 1.107 28.903 27.740 0.093 0.000 1.512 370 C HN 1.068 nan 8.230 nan 0.000 0.461 371 A N 0.650 123.555 122.820 0.141 0.000 2.574 371 A HA 0.829 5.148 4.320 -0.000 0.000 0.297 371 A C -1.473 176.218 177.584 0.178 0.000 1.062 371 A CA -0.432 51.695 52.037 0.150 0.000 0.686 371 A CB 1.319 20.402 19.000 0.137 0.000 1.285 371 A HN 1.903 nan 8.150 nan 0.000 0.403 372 V N 1.517 121.537 119.914 0.176 0.000 2.513 372 V HA 0.457 4.576 4.120 -0.000 0.000 0.299 372 V C -0.137 176.034 176.094 0.129 0.000 1.035 372 V CA -0.403 61.994 62.300 0.161 0.000 0.889 372 V CB 1.565 33.510 31.823 0.204 0.000 0.988 372 V HN 0.923 nan 8.190 nan 0.000 0.440 373 E N 2.646 122.901 120.200 0.092 0.000 2.179 373 E HA 0.780 5.129 4.350 -0.000 0.000 0.275 373 E C -0.518 176.099 176.600 0.028 0.000 0.945 373 E CA -0.492 55.959 56.400 0.085 0.000 0.792 373 E CB 2.195 31.957 29.700 0.104 0.000 1.125 373 E HN 0.844 nan 8.360 nan 0.000 0.397 374 A N 3.257 126.112 122.820 0.058 0.000 2.498 374 A HA 0.667 4.987 4.320 -0.000 0.000 0.298 374 A C -1.326 176.316 177.584 0.095 0.000 1.075 374 A CA -0.700 51.352 52.037 0.024 0.000 0.714 374 A CB 1.033 20.043 19.000 0.016 0.000 1.299 374 A HN 0.541 nan 8.150 nan 0.000 0.407 375 L N 1.412 122.685 121.223 0.083 0.000 2.322 375 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 375 L C -0.534 176.392 176.870 0.093 0.000 1.014 375 L CA -0.680 54.202 54.840 0.070 0.000 0.815 375 L CB 1.707 43.770 42.059 0.007 0.000 1.247 375 L HN 0.892 nan 8.230 nan 0.000 0.421 376 H N 1.831 120.803 119.070 -0.164 0.000 2.581 376 H HA 0.468 5.024 4.556 -0.001 0.000 0.308 376 H C 0.191 175.370 175.328 -0.249 0.000 1.040 376 H CA -0.318 55.562 56.048 -0.280 0.000 1.231 376 H CB 1.322 30.598 29.762 -0.810 0.000 1.396 376 H HN 0.681 nan 8.280 nan 0.000 0.467 377 G N 3.311 111.895 108.800 -0.361 0.000 2.539 377 G HA2 0.057 4.017 3.960 -0.000 0.000 0.258 377 G HA3 0.057 4.017 3.960 -0.000 0.000 0.258 377 G C 0.400 175.143 174.900 -0.262 0.000 1.202 377 G CA -0.724 44.231 45.100 -0.241 0.000 0.851 377 G HN 0.778 nan 8.290 nan 0.000 0.556 378 K N 0.014 120.342 120.400 -0.119 0.000 2.281 378 K HA -0.109 4.210 4.320 -0.000 0.000 0.203 378 K C 1.557 178.128 176.600 -0.047 0.000 1.046 378 K CA 1.374 57.634 56.287 -0.044 0.000 0.938 378 K CB 0.182 32.681 32.500 -0.002 0.000 0.737 378 K HN 0.675 nan 8.250 nan 0.000 0.458 379 D N -0.662 119.692 120.400 -0.077 0.000 2.336 379 D HA -0.011 4.629 4.640 -0.000 0.000 0.229 379 D C 1.092 177.344 176.300 -0.080 0.000 1.061 379 D CA 0.816 54.784 54.000 -0.052 0.000 0.875 379 D CB 0.178 40.957 40.800 -0.034 0.000 0.904 379 D HN 0.258 nan 8.370 nan 0.000 0.525 380 G N 0.368 109.062 108.800 -0.177 0.000 2.199 380 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.254 380 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.254 380 G C 0.386 175.124 174.900 -0.270 0.000 0.982 380 G CA 0.011 44.996 45.100 -0.191 0.000 0.632 380 G HN 0.486 nan 8.290 nan 0.000 0.529 381 R N 0.817 121.151 120.500 -0.277 0.000 2.459 381 R HA 0.497 4.836 4.340 -0.000 0.000 0.281 381 R C -0.701 175.388 176.300 -0.352 0.000 1.050 381 R CA -0.465 55.481 56.100 -0.257 0.000 1.055 381 R CB 0.557 30.722 30.300 -0.226 0.000 1.045 381 R HN 0.159 nan 8.270 nan 0.000 0.495 382 D N 1.143 121.370 120.400 -0.289 0.000 2.181 382 D HA 0.254 4.894 4.640 -0.000 0.000 0.248 382 D C -0.852 175.128 176.300 -0.533 0.000 1.020 382 D CA -0.250 53.658 54.000 -0.153 0.000 0.891 382 D CB 1.586 42.516 40.800 0.215 0.000 1.187 382 D HN 0.479 nan 8.370 nan 0.000 0.443 383 H N 0.508 119.501 119.070 -0.129 0.000 3.078 383 H HA 0.373 4.929 4.556 -0.000 0.000 0.319 383 H C -0.203 174.978 175.328 -0.244 0.000 0.995 383 H CA -0.463 55.470 56.048 -0.191 0.000 1.417 383 H CB 0.900 30.581 29.762 -0.135 0.000 1.598 383 H HN 0.164 nan 8.280 nan 0.000 0.515 384 I N 4.683 125.044 120.570 -0.349 0.000 2.533 384 I HA 0.025 4.195 4.170 -0.000 0.000 0.284 384 I C 1.224 177.261 176.117 -0.132 0.000 1.109 384 I CA 0.336 61.386 61.300 -0.418 0.000 1.412 384 I CB 0.652 38.142 38.000 -0.850 0.000 1.396 384 I HN 0.747 nan 8.210 nan 0.000 0.543 385 I N 2.086 122.653 120.570 -0.005 0.000 4.227 385 I HA 0.470 4.640 4.170 -0.000 0.000 0.334 385 I C 0.306 176.569 176.117 0.244 0.000 1.341 385 I CA 0.056 61.453 61.300 0.162 0.000 1.123 385 I CB 0.578 38.648 38.000 0.116 0.000 1.097 385 I HN 0.641 nan 8.210 nan 0.000 0.399 386 E N 0.406 120.694 120.200 0.146 0.000 2.393 386 E HA 0.385 4.735 4.350 -0.000 0.000 0.282 386 E C -2.017 174.672 176.600 0.148 0.000 1.096 386 E CA -0.668 55.844 56.400 0.187 0.000 0.866 386 E CB 2.844 32.665 29.700 0.201 0.000 1.232 386 E HN -0.038 nan 8.360 nan 0.000 0.431 387 V N 3.784 123.812 119.914 0.190 0.000 2.531 387 V HA 0.689 4.809 4.120 -0.000 0.000 0.301 387 V C -0.760 175.579 176.094 0.409 0.000 1.034 387 V CA -0.267 62.182 62.300 0.248 0.000 0.865 387 V CB 1.379 33.342 31.823 0.232 0.000 0.995 387 V HN 0.553 nan 8.190 nan 0.000 0.424 388 V N 4.539 124.685 119.914 0.387 0.000 2.834 388 V HA 1.018 5.138 4.120 -0.000 0.000 0.313 388 V C 0.683 176.952 176.094 0.291 0.000 1.060 388 V CA 0.326 62.891 62.300 0.441 0.000 0.989 388 V CB 1.097 33.092 31.823 0.286 0.000 1.041 388 V HN 0.960 nan 8.190 nan 0.000 0.459 389 G N 0.842 109.654 108.800 0.020 0.000 2.773 389 G HA2 0.349 4.309 3.960 -0.000 0.000 0.186 389 G HA3 0.349 4.309 3.960 -0.000 0.000 0.186 389 G C 1.029 175.839 174.900 -0.149 0.000 1.411 389 G CA 0.201 45.050 45.100 -0.419 0.000 1.054 389 G HN 1.413 nan 8.290 nan 0.000 0.579 390 S N -0.833 114.768 115.700 -0.166 0.000 2.547 390 S HA -0.061 4.408 4.470 -0.000 0.000 0.235 390 S C 1.744 176.318 174.600 -0.044 0.000 0.980 390 S CA 1.383 59.539 58.200 -0.073 0.000 0.941 390 S CB -0.287 62.873 63.200 -0.067 0.000 0.763 390 S HN 0.833 nan 8.310 nan 0.000 0.532 391 S N 1.381 117.063 115.700 -0.030 0.000 2.572 391 S HA 0.347 4.816 4.470 -0.000 0.000 0.228 391 S C 0.653 175.218 174.600 -0.058 0.000 0.963 391 S CA -0.804 57.349 58.200 -0.078 0.000 0.939 391 S CB -0.851 62.264 63.200 -0.141 0.000 0.804 391 S HN 0.738 nan 8.310 nan 0.000 0.480 392 M N 1.764 121.380 119.600 0.028 0.000 2.251 392 M HA 0.350 4.830 4.480 -0.000 0.000 0.343 392 M C -2.502 173.820 176.300 0.036 0.000 1.245 392 M CA -1.244 54.099 55.300 0.072 0.000 1.061 392 M CB -0.423 32.230 32.600 0.088 0.000 1.723 392 M HN -0.102 nan 8.290 nan 0.000 0.449 393 P HA 0.208 nan 4.420 nan 0.000 0.271 393 P C -1.061 176.246 177.300 0.012 0.000 1.218 393 P CA -0.174 62.935 63.100 0.016 0.000 0.780 393 P CB 0.733 32.445 31.700 0.019 0.000 0.901 394 L N 3.897 125.119 121.223 -0.002 0.000 2.326 394 L HA 0.459 4.799 4.340 -0.000 0.000 0.278 394 L C 0.950 177.781 176.870 -0.065 0.000 1.092 394 L CA -0.549 54.284 54.840 -0.012 0.000 0.810 394 L CB 0.305 42.358 42.059 -0.010 0.000 1.153 394 L HN 0.413 nan 8.230 nan 0.000 0.439 395 I N -0.952 119.541 120.570 -0.128 0.000 3.457 395 I HA 0.955 5.125 4.170 -0.000 0.000 0.307 395 I C 0.510 176.349 176.117 -0.463 0.000 1.138 395 I CA -0.674 60.468 61.300 -0.263 0.000 0.974 395 I CB 1.764 39.585 38.000 -0.298 0.000 1.324 395 I HN 0.674 nan 8.210 nan 0.000 0.485 396 G N 1.720 110.191 108.800 -0.549 0.000 2.645 396 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.246 396 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.246 396 G C -0.335 174.466 174.900 -0.166 0.000 1.322 396 G CA 0.455 45.245 45.100 -0.517 0.000 0.898 396 G HN 0.868 nan 8.290 nan 0.000 0.573 397 D N 0.416 120.795 120.400 -0.035 0.000 2.358 397 D HA 0.181 4.820 4.640 -0.000 0.000 0.224 397 D C 0.909 177.026 176.300 -0.304 0.000 1.123 397 D CA 0.240 54.147 54.000 -0.155 0.000 0.833 397 D CB -0.034 40.640 40.800 -0.209 0.000 0.946 397 D HN 0.509 nan 8.370 nan 0.000 0.505 398 H N 0.223 119.357 119.070 0.108 0.000 2.510 398 H HA 0.208 4.764 4.556 -0.000 0.000 0.266 398 H C 1.171 176.533 175.328 0.056 0.000 1.146 398 H CA -0.040 56.068 56.048 0.099 0.000 0.993 398 H CB 0.714 30.567 29.762 0.152 0.000 1.727 398 H HN 0.197 nan 8.280 nan 0.000 0.590 399 Q N 0.237 120.076 119.800 0.066 0.000 2.170 399 Q HA -0.153 4.187 4.340 -0.000 0.000 0.203 399 Q C 1.410 177.398 176.000 -0.020 0.000 0.976 399 Q CA 1.704 57.513 55.803 0.009 0.000 0.858 399 Q CB 0.275 28.988 28.738 -0.041 0.000 0.907 399 Q HN 0.367 nan 8.270 nan 0.000 0.433 400 D N 0.604 121.011 120.400 0.011 0.000 2.123 400 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 400 D C 1.813 178.145 176.300 0.053 0.000 0.976 400 D CA 1.067 55.093 54.000 0.044 0.000 0.831 400 D CB 0.115 40.969 40.800 0.090 0.000 0.974 400 D HN 0.267 nan 8.370 nan 0.000 0.469 401 E N -0.115 120.135 120.200 0.085 0.000 2.077 401 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 401 E C 1.241 177.872 176.600 0.052 0.000 0.989 401 E CA 1.362 57.817 56.400 0.092 0.000 0.800 401 E CB 0.006 29.800 29.700 0.156 0.000 0.746 401 E HN 0.232 nan 8.360 nan 0.000 0.452 402 D N 0.631 121.063 120.400 0.053 0.000 2.117 402 D HA -0.133 4.506 4.640 -0.000 0.000 0.197 402 D C 1.815 178.111 176.300 -0.008 0.000 0.987 402 D CA 1.072 55.094 54.000 0.036 0.000 0.829 402 D CB -0.076 40.759 40.800 0.058 0.000 0.961 402 D HN 0.214 nan 8.370 nan 0.000 0.460 403 K N 0.352 120.684 120.400 -0.113 0.000 2.057 403 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 403 K C 2.256 178.761 176.600 -0.159 0.000 1.049 403 K CA 0.947 57.074 56.287 -0.267 0.000 0.931 403 K CB -0.093 31.828 32.500 -0.965 0.000 0.714 403 K HN 0.181 nan 8.250 nan 0.000 0.440 404 Q N 0.608 120.356 119.800 -0.088 0.000 2.124 404 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 404 Q C 2.111 178.099 176.000 -0.019 0.000 0.977 404 Q CA 1.061 56.860 55.803 -0.006 0.000 0.850 404 Q CB -0.029 28.740 28.738 0.052 0.000 0.901 404 Q HN 0.291 nan 8.270 nan 0.000 0.429 405 L N -0.030 121.192 121.223 -0.003 0.000 2.093 405 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 405 L C 2.177 179.047 176.870 0.000 0.000 1.085 405 L CA 0.853 55.693 54.840 -0.000 0.000 0.755 405 L CB -0.251 41.813 42.059 0.008 0.000 0.904 405 L HN 0.271 nan 8.230 nan 0.000 0.435 406 I N -1.150 119.434 120.570 0.024 0.000 2.252 406 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 406 I C 2.444 178.571 176.117 0.016 0.000 1.102 406 I CA 0.868 62.196 61.300 0.046 0.000 1.385 406 I CB -0.147 37.932 38.000 0.131 0.000 1.064 406 I HN -0.004 nan 8.210 nan 0.000 0.414 407 V N 0.665 120.544 119.914 -0.058 0.000 2.295 407 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 407 V C 2.396 178.407 176.094 -0.138 0.000 1.049 407 V CA 1.974 64.076 62.300 -0.330 0.000 1.024 407 V CB -0.521 30.952 31.823 -0.584 0.000 0.648 407 V HN 0.424 nan 8.190 nan 0.000 0.447 408 E N -0.543 119.608 120.200 -0.082 0.000 2.085 408 E HA -0.273 4.076 4.350 -0.000 0.000 0.194 408 E C 2.129 178.716 176.600 -0.022 0.000 0.994 408 E CA 1.617 57.993 56.400 -0.040 0.000 0.801 408 E CB -0.212 29.472 29.700 -0.026 0.000 0.743 408 E HN 0.445 nan 8.360 nan 0.000 0.453 409 L N 0.426 121.641 121.223 -0.014 0.000 2.017 409 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 409 L C 2.189 179.045 176.870 -0.023 0.000 1.073 409 L CA 1.500 56.335 54.840 -0.008 0.000 0.745 409 L CB -0.498 41.563 42.059 0.004 0.000 0.894 409 L HN -0.043 nan 8.230 nan 0.000 0.432 410 V N -0.987 118.924 119.914 -0.006 0.000 2.295 410 V HA -0.268 3.851 4.120 -0.000 0.000 0.246 410 V C 2.545 178.528 176.094 -0.186 0.000 1.049 410 V CA 1.666 63.910 62.300 -0.093 0.000 1.024 410 V CB -0.532 31.346 31.823 0.093 0.000 0.648 410 V HN 0.374 nan 8.190 nan 0.000 0.447 411 V N 0.652 120.557 119.914 -0.015 0.000 2.407 411 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 411 V C 2.338 178.364 176.094 -0.113 0.000 1.055 411 V CA 2.079 64.352 62.300 -0.045 0.000 1.049 411 V CB -0.889 30.952 31.823 0.031 0.000 0.662 411 V HN 0.564 nan 8.190 nan 0.000 0.455 412 N N 0.110 118.760 118.700 -0.082 0.000 2.120 412 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 412 N C 1.841 177.299 175.510 -0.086 0.000 1.024 412 N CA 1.087 54.095 53.050 -0.070 0.000 0.852 412 N CB -0.275 38.192 38.487 -0.032 0.000 1.003 412 N HN 0.382 nan 8.380 nan 0.000 0.424 413 K N 0.769 121.098 120.400 -0.118 0.000 2.025 413 K HA 0.043 4.363 4.320 -0.000 0.000 0.207 413 K C 2.081 178.589 176.600 -0.153 0.000 1.049 413 K CA 0.763 56.999 56.287 -0.084 0.000 0.933 413 K CB -0.361 32.119 32.500 -0.034 0.000 0.714 413 K HN 0.297 nan 8.250 nan 0.000 0.438 414 M N 0.449 119.791 119.600 -0.430 0.000 2.159 414 M HA -0.133 4.346 4.480 -0.000 0.000 0.263 414 M C 2.049 178.260 176.300 -0.149 0.000 1.063 414 M CA 1.526 56.621 55.300 -0.342 0.000 1.110 414 M CB -0.606 31.737 32.600 -0.428 0.000 1.374 414 M HN 0.058 nan 8.290 nan 0.000 0.411 415 T N 0.565 115.006 114.554 -0.188 0.000 2.759 415 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 415 T C 0.825 175.465 174.700 -0.101 0.000 1.042 415 T CA 1.070 63.015 62.100 -0.259 0.000 1.140 415 T CB -0.253 68.446 68.868 -0.281 0.000 0.864 415 T HN 0.513 nan 8.240 nan 0.000 0.455 416 Q N 1.290 121.077 119.800 -0.022 0.000 3.006 416 Q HA 0.601 4.941 4.340 -0.000 0.000 0.260 416 Q C -0.218 175.830 176.000 0.081 0.000 1.356 416 Q CA -0.468 55.363 55.803 0.048 0.000 1.070 416 Q CB 0.226 28.993 28.738 0.049 0.000 1.507 416 Q HN 0.447 nan 8.270 nan 0.000 0.568 417 A N 0.000 122.874 122.820 0.089 0.000 2.254 417 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 417 A CA 0.000 52.100 52.037 0.105 0.000 0.836 417 A CB 0.000 19.086 19.000 0.144 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486