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 1vcp_1_A DATA FIRST_RESID 119 DATA SEQUENCE CIFEVKHEGK VTGYACLVGD KVMKPAHVKG VIDNADLAKL AFKKSSKYDL DATA SEQUENCE ECAQIPVHMR SDASKYTHEK PEGHYNWHHG AVQYSGGRFT IPTGAGKPGD DATA SEQUENCE SGRPIFDNKG RVVAIVLGGA NEGSRTALSV VTWNKDMVTR VTPEGSEEW 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 119 C HA 0.000 nan 4.460 nan 0.000 0.325 119 C C 0.000 175.112 174.990 0.204 0.000 1.270 119 C CA 0.000 59.138 59.018 0.199 0.000 1.963 119 C CB 0.000 27.851 27.740 0.185 0.000 2.134 120 I N 2.478 123.027 120.570 -0.034 0.000 2.365 120 I HA 0.638 4.808 4.170 0.000 0.000 0.291 120 I C -0.691 175.275 176.117 -0.251 0.000 1.004 120 I CA 0.001 61.305 61.300 0.006 0.000 1.311 120 I CB 0.987 38.971 38.000 -0.027 0.000 1.401 120 I HN 0.211 nan 8.210 nan 0.000 0.491 121 F N 3.636 123.691 119.950 0.174 0.000 2.576 121 F HA 0.385 4.912 4.527 0.000 0.000 0.313 121 F C -0.211 175.666 175.800 0.128 0.000 1.078 121 F CA -0.843 57.237 58.000 0.134 0.000 0.921 121 F CB 1.768 40.822 39.000 0.090 0.000 1.232 121 F HN 0.402 nan 8.300 nan 0.000 0.459 122 E N 1.246 121.546 120.200 0.167 0.000 2.175 122 E HA 0.582 4.932 4.350 0.000 0.000 0.278 122 E C -1.324 175.215 176.600 -0.101 0.000 0.969 122 E CA -0.903 55.420 56.400 -0.129 0.000 0.796 122 E CB 1.996 31.525 29.700 -0.284 0.000 1.104 122 E HN 0.282 nan 8.360 nan 0.000 0.395 123 V N 3.487 123.288 119.914 -0.188 0.000 2.488 123 V HA 0.142 4.262 4.120 0.000 0.000 0.277 123 V C 0.104 176.126 176.094 -0.120 0.000 1.046 123 V CA -0.175 62.049 62.300 -0.127 0.000 0.986 123 V CB 0.520 32.258 31.823 -0.142 0.000 0.989 123 V HN 0.639 nan 8.190 nan 0.000 0.475 124 K N 2.772 123.139 120.400 -0.056 0.000 2.259 124 K HA 0.593 4.913 4.320 0.000 0.000 0.252 124 K C -1.114 175.525 176.600 0.065 0.000 0.936 124 K CA -0.870 55.410 56.287 -0.012 0.000 0.810 124 K CB 1.477 33.974 32.500 -0.005 0.000 1.143 124 K HN 0.743 nan 8.250 nan 0.000 0.427 125 H N 2.236 121.275 119.070 -0.052 0.000 3.013 125 H HA 0.156 4.712 4.556 0.000 0.000 0.326 125 H C -1.178 174.133 175.328 -0.028 0.000 0.973 125 H CA -0.730 55.294 56.048 -0.040 0.000 1.369 125 H CB 0.424 30.163 29.762 -0.039 0.000 1.598 125 H HN 0.737 nan 8.280 nan 0.000 0.518 126 E N 3.454 123.610 120.200 -0.073 0.000 2.271 126 E HA -0.206 4.144 4.350 0.000 0.000 0.223 126 E C 0.755 177.302 176.600 -0.088 0.000 1.223 126 E CA 0.755 57.057 56.400 -0.162 0.000 0.704 126 E CB -1.425 28.059 29.700 -0.360 0.000 1.194 126 E HN 1.160 nan 8.360 nan 0.000 0.375 127 G N 0.550 109.332 108.800 -0.030 0.000 2.233 127 G HA2 -0.377 3.583 3.960 0.000 0.000 0.270 127 G HA3 -0.377 3.583 3.960 0.000 0.000 0.270 127 G C 0.038 174.923 174.900 -0.025 0.000 1.011 127 G CA 1.164 46.251 45.100 -0.021 0.000 0.762 127 G HN 0.292 nan 8.290 nan 0.000 0.511 128 K N -0.078 120.306 120.400 -0.026 0.000 2.463 128 K HA 0.480 4.800 4.320 0.000 0.000 0.255 128 K C 0.213 176.803 176.600 -0.017 0.000 0.942 128 K CA -1.001 55.272 56.287 -0.024 0.000 0.814 128 K CB 2.720 35.199 32.500 -0.035 0.000 1.122 128 K HN 0.006 nan 8.250 nan 0.000 0.425 129 V N 3.641 123.530 119.914 -0.042 0.000 2.475 129 V HA -0.105 4.015 4.120 0.000 0.000 0.292 129 V C 1.425 177.474 176.094 -0.074 0.000 1.003 129 V CA 0.906 63.148 62.300 -0.096 0.000 1.120 129 V CB 0.117 31.863 31.823 -0.128 0.000 0.937 129 V HN 0.985 nan 8.190 nan 0.000 0.476 130 T N 1.586 116.091 114.554 -0.082 0.000 3.033 130 T HA 0.442 4.792 4.350 0.000 0.000 0.248 130 T C 0.840 175.516 174.700 -0.040 0.000 1.040 130 T CA 0.492 62.577 62.100 -0.026 0.000 1.133 130 T CB 0.634 69.506 68.868 0.007 0.000 0.895 130 T HN 0.897 nan 8.240 nan 0.000 0.465 131 G N -0.608 108.096 108.800 -0.159 0.000 2.677 131 G HA2 0.591 4.551 3.960 0.000 0.000 0.283 131 G HA3 0.591 4.551 3.960 0.000 0.000 0.283 131 G C -2.038 172.638 174.900 -0.374 0.000 1.221 131 G CA -0.958 44.087 45.100 -0.091 0.000 0.851 131 G HN 0.193 nan 8.290 nan 0.000 0.504 132 Y N -0.924 119.387 120.300 0.018 0.000 2.677 132 Y HA 0.762 5.312 4.550 0.000 0.000 0.334 132 Y C 0.269 176.200 175.900 0.052 0.000 1.154 132 Y CA -0.296 57.826 58.100 0.036 0.000 1.070 132 Y CB 2.355 40.833 38.460 0.029 0.000 1.294 132 Y HN 0.860 nan 8.280 nan 0.000 0.475 133 A N 0.344 123.331 122.820 0.278 0.000 2.435 133 A HA 0.749 5.069 4.320 0.000 0.000 0.304 133 A C -1.667 176.093 177.584 0.294 0.000 1.064 133 A CA -0.685 51.494 52.037 0.237 0.000 0.727 133 A CB 1.296 20.428 19.000 0.222 0.000 1.284 133 A HN 0.838 nan 8.150 nan 0.000 0.415 134 C N 2.621 122.066 119.300 0.242 0.000 2.609 134 C HA 0.678 5.138 4.460 0.000 0.000 0.313 134 C C -0.842 174.277 174.990 0.215 0.000 1.175 134 C CA -0.730 58.431 59.018 0.239 0.000 1.434 134 C CB 0.314 28.156 27.740 0.171 0.000 2.005 134 C HN 0.782 nan 8.230 nan 0.000 0.471 135 L N 5.951 127.314 121.223 0.234 0.000 2.358 135 L HA 0.421 4.761 4.340 0.000 0.000 0.274 135 L C 0.078 177.043 176.870 0.158 0.000 1.136 135 L CA -0.074 54.870 54.840 0.172 0.000 0.970 135 L CB 0.362 42.529 42.059 0.181 0.000 1.314 135 L HN 0.463 nan 8.230 nan 0.000 0.427 136 V N 3.522 123.529 119.914 0.154 0.000 2.398 136 V HA 0.797 4.917 4.120 0.000 0.000 0.286 136 V C 0.910 177.109 176.094 0.175 0.000 1.026 136 V CA 0.842 63.241 62.300 0.165 0.000 0.868 136 V CB 1.030 32.968 31.823 0.192 0.000 0.982 136 V HN 0.923 nan 8.190 nan 0.000 0.443 137 G N 5.853 114.784 108.800 0.220 0.000 2.595 137 G HA2 -0.298 3.662 3.960 0.000 0.000 0.297 137 G HA3 -0.298 3.662 3.960 0.000 0.000 0.297 137 G C 0.455 175.435 174.900 0.134 0.000 1.181 137 G CA 0.712 45.971 45.100 0.265 0.000 0.963 137 G HN 1.287 nan 8.290 nan 0.000 0.541 138 D N 0.631 121.100 120.400 0.115 0.000 2.539 138 D HA 0.372 5.012 4.640 0.000 0.000 0.232 138 D C 0.706 177.022 176.300 0.026 0.000 1.256 138 D CA 0.294 54.327 54.000 0.056 0.000 0.810 138 D CB 0.463 41.292 40.800 0.048 0.000 1.090 138 D HN 0.419 nan 8.370 nan 0.000 0.519 139 K N -0.296 120.127 120.400 0.038 0.000 2.245 139 K HA 0.650 4.970 4.320 0.000 0.000 0.234 139 K C -0.780 175.821 176.600 0.001 0.000 1.021 139 K CA -0.842 55.444 56.287 -0.002 0.000 0.898 139 K CB 2.374 34.882 32.500 0.012 0.000 1.163 139 K HN -0.177 nan 8.250 nan 0.000 0.459 140 V N 2.597 122.485 119.914 -0.044 0.000 2.376 140 V HA 0.400 4.520 4.120 0.000 0.000 0.287 140 V C -0.563 175.583 176.094 0.086 0.000 1.015 140 V CA -0.647 61.655 62.300 0.002 0.000 0.834 140 V CB 1.081 32.850 31.823 -0.090 0.000 1.001 140 V HN 0.621 nan 8.190 nan 0.000 0.428 141 M N 4.823 124.510 119.600 0.146 0.000 2.528 141 M HA 0.728 5.208 4.480 0.000 0.000 0.318 141 M C -0.555 175.858 176.300 0.189 0.000 1.195 141 M CA -0.746 54.653 55.300 0.166 0.000 1.000 141 M CB 1.976 34.648 32.600 0.120 0.000 1.615 141 M HN 0.710 nan 8.290 nan 0.000 0.469 142 K N -0.023 120.462 120.400 0.142 0.000 2.592 142 K HA 0.493 4.813 4.320 0.000 0.000 0.259 142 K C -3.345 173.251 176.600 -0.007 0.000 0.937 142 K CA -1.437 54.888 56.287 0.063 0.000 0.874 142 K CB 1.108 33.623 32.500 0.025 0.000 1.339 142 K HN 0.160 nan 8.250 nan 0.000 0.425 143 P HA -0.047 nan 4.420 nan 0.000 0.266 143 P C 0.282 177.480 177.300 -0.170 0.000 1.195 143 P CA 0.170 63.197 63.100 -0.121 0.000 0.768 143 P CB 1.043 32.581 31.700 -0.271 0.000 0.838 144 A N 3.925 126.709 122.820 -0.060 0.000 1.902 144 A HA -0.225 4.095 4.320 0.000 0.000 0.217 144 A C 1.901 179.453 177.584 -0.053 0.000 1.181 144 A CA 1.607 53.617 52.037 -0.045 0.000 0.623 144 A CB -1.642 17.365 19.000 0.013 0.000 0.818 144 A HN 0.795 nan 8.150 nan 0.000 0.443 145 H N -0.858 118.197 119.070 -0.025 0.000 2.518 145 H HA 0.041 4.597 4.556 0.000 0.000 0.289 145 H C 0.144 175.458 175.328 -0.023 0.000 1.051 145 H CA 1.066 57.101 56.048 -0.021 0.000 1.280 145 H CB -1.052 28.706 29.762 -0.005 0.000 1.380 145 H HN 0.178 nan 8.280 nan 0.000 0.566 146 V N 3.025 122.687 119.914 -0.419 0.000 2.446 146 V HA -0.003 4.117 4.120 0.000 0.000 0.276 146 V C 0.291 176.279 176.094 -0.177 0.000 1.030 146 V CA 0.001 62.139 62.300 -0.270 0.000 1.033 146 V CB 0.476 32.120 31.823 -0.299 0.000 0.993 146 V HN 0.198 nan 8.190 nan 0.000 0.477 147 K N 3.569 123.890 120.400 -0.133 0.000 2.185 147 K HA 0.708 5.028 4.320 0.000 0.000 0.271 147 K C 0.550 176.982 176.600 -0.280 0.000 1.013 147 K CA 0.907 57.047 56.287 -0.245 0.000 0.943 147 K CB 1.058 33.401 32.500 -0.261 0.000 0.998 147 K HN 1.103 nan 8.250 nan 0.000 0.468 148 G N -0.764 107.801 108.800 -0.391 0.000 2.384 148 G HA2 0.125 4.085 3.960 0.000 0.000 0.668 148 G HA3 0.125 4.085 3.960 0.000 0.000 0.668 148 G C -1.429 173.361 174.900 -0.183 0.000 1.280 148 G CA -0.566 44.397 45.100 -0.229 0.000 0.992 148 G HN 0.954 nan 8.290 nan 0.000 0.512 149 V N -2.243 117.603 119.914 -0.113 0.000 2.709 149 V HA 0.780 4.900 4.120 0.000 0.000 0.308 149 V C 0.746 176.797 176.094 -0.073 0.000 1.062 149 V CA -1.302 60.928 62.300 -0.117 0.000 0.901 149 V CB 1.591 33.367 31.823 -0.077 0.000 1.003 149 V HN 1.096 nan 8.190 nan 0.000 0.425 150 I N 2.435 122.960 120.570 -0.075 0.000 2.821 150 I HA -0.027 4.143 4.170 0.000 0.000 0.294 150 I C 0.769 176.901 176.117 0.024 0.000 1.210 150 I CA 0.543 61.839 61.300 -0.007 0.000 1.430 150 I CB 0.049 38.066 38.000 0.027 0.000 1.356 150 I HN 0.868 nan 8.210 nan 0.000 0.563 151 D N 7.291 127.724 120.400 0.055 0.000 2.848 151 D HA -0.005 4.635 4.640 0.000 0.000 0.232 151 D C -0.271 176.096 176.300 0.112 0.000 1.107 151 D CA 0.337 54.379 54.000 0.070 0.000 1.020 151 D CB -0.146 40.692 40.800 0.063 0.000 1.148 151 D HN 0.465 nan 8.370 nan 0.000 0.453 152 N N 0.643 119.383 118.700 0.068 0.000 2.578 152 N HA 0.145 4.885 4.740 0.000 0.000 0.282 152 N C 0.537 176.055 175.510 0.013 0.000 1.119 152 N CA -0.197 52.882 53.050 0.048 0.000 0.948 152 N CB 1.392 39.852 38.487 -0.045 0.000 1.546 152 N HN 0.053 nan 8.380 nan 0.000 0.525 153 A N 3.323 126.162 122.820 0.032 0.000 1.870 153 A HA -0.246 4.074 4.320 0.000 0.000 0.219 153 A C 1.388 178.988 177.584 0.027 0.000 1.224 153 A CA 2.223 54.278 52.037 0.031 0.000 0.650 153 A CB -0.614 18.408 19.000 0.037 0.000 0.836 153 A HN 0.833 nan 8.150 nan 0.000 0.454 154 D N -0.263 120.157 120.400 0.034 0.000 2.149 154 D HA -0.169 4.471 4.640 0.000 0.000 0.194 154 D C 1.814 178.111 176.300 -0.005 0.000 1.001 154 D CA 1.331 55.360 54.000 0.048 0.000 0.849 154 D CB -0.360 40.511 40.800 0.119 0.000 0.939 154 D HN 0.277 nan 8.370 nan 0.000 0.449 155 L N 0.779 121.962 121.223 -0.066 0.000 2.131 155 L HA 0.032 4.372 4.340 0.000 0.000 0.206 155 L C 2.633 179.562 176.870 0.098 0.000 1.087 155 L CA 0.865 55.678 54.840 -0.045 0.000 0.767 155 L CB -1.554 40.405 42.059 -0.168 0.000 0.917 155 L HN -0.056 nan 8.230 nan 0.000 0.441 156 A N -0.733 122.124 122.820 0.062 0.000 1.933 156 A HA -0.173 4.147 4.320 0.000 0.000 0.218 156 A C 2.065 179.711 177.584 0.103 0.000 1.175 156 A CA 1.274 53.357 52.037 0.075 0.000 0.628 156 A CB -0.298 18.719 19.000 0.030 0.000 0.814 156 A HN 0.185 nan 8.150 nan 0.000 0.444 157 K N -0.185 120.263 120.400 0.079 0.000 2.525 157 K HA 0.212 4.532 4.320 0.000 0.000 0.192 157 K C 0.359 177.010 176.600 0.086 0.000 1.029 157 K CA 0.013 56.342 56.287 0.070 0.000 1.029 157 K CB -0.543 31.983 32.500 0.042 0.000 0.814 157 K HN 0.497 nan 8.250 nan 0.000 0.503 158 L N 0.189 121.489 121.223 0.129 0.000 2.475 158 L HA 0.128 4.468 4.340 0.000 0.000 0.250 158 L C 0.444 177.398 176.870 0.140 0.000 1.224 158 L CA -0.542 54.334 54.840 0.059 0.000 0.821 158 L CB 0.358 42.343 42.059 -0.122 0.000 1.141 158 L HN -0.077 nan 8.230 nan 0.000 0.494 159 A N 1.181 124.011 122.820 0.017 0.000 2.277 159 A HA 0.623 4.943 4.320 0.000 0.000 0.318 159 A C -0.931 176.677 177.584 0.040 0.000 1.339 159 A CA -0.406 51.683 52.037 0.087 0.000 0.875 159 A CB -0.080 18.936 19.000 0.026 0.000 1.158 159 A HN 0.363 nan 8.150 nan 0.000 0.514 160 F N 1.217 121.160 119.950 -0.013 0.000 2.379 160 F HA 0.463 4.990 4.527 0.000 0.000 0.332 160 F C 0.846 176.641 175.800 -0.008 0.000 1.096 160 F CA -0.329 57.664 58.000 -0.011 0.000 1.105 160 F CB 1.562 40.552 39.000 -0.016 0.000 1.189 160 F HN 0.513 nan 8.300 nan 0.000 0.515 161 K N 3.822 124.317 120.400 0.157 0.000 2.334 161 K HA 0.305 4.625 4.320 0.000 0.000 0.265 161 K C -0.747 175.912 176.600 0.100 0.000 1.039 161 K CA -0.604 55.738 56.287 0.092 0.000 0.920 161 K CB 0.510 33.038 32.500 0.046 0.000 1.160 161 K HN 0.586 nan 8.250 nan 0.000 0.451 162 K N 1.509 121.955 120.400 0.076 0.000 2.219 162 K HA 0.101 4.421 4.320 0.000 0.000 0.258 162 K C -0.160 176.459 176.600 0.031 0.000 1.008 162 K CA -0.375 55.943 56.287 0.052 0.000 0.928 162 K CB 1.238 33.752 32.500 0.024 0.000 0.983 162 K HN 0.398 nan 8.250 nan 0.000 0.484 163 S N 0.820 116.532 115.700 0.020 0.000 2.385 163 S HA 0.105 4.575 4.470 0.000 0.000 0.191 163 S C 0.229 174.791 174.600 -0.063 0.000 1.196 163 S CA -0.644 57.546 58.200 -0.016 0.000 1.178 163 S CB 0.543 63.771 63.200 0.047 0.000 1.258 163 S HN 0.571 nan 8.310 nan 0.000 0.430 164 S N 3.066 118.718 115.700 -0.080 0.000 2.440 164 S HA -0.084 4.386 4.470 0.000 0.000 0.238 164 S C 1.844 176.356 174.600 -0.146 0.000 1.010 164 S CA 1.117 59.266 58.200 -0.085 0.000 0.972 164 S CB -0.049 63.111 63.200 -0.066 0.000 0.774 164 S HN 0.698 nan 8.310 nan 0.000 0.501 165 K N -0.049 120.183 120.400 -0.280 0.000 2.001 165 K HA -0.060 4.260 4.320 0.000 0.000 0.208 165 K C 1.292 177.657 176.600 -0.392 0.000 1.048 165 K CA 1.333 57.366 56.287 -0.423 0.000 0.932 165 K CB -0.173 31.890 32.500 -0.729 0.000 0.715 165 K HN 0.365 nan 8.250 nan 0.000 0.437 166 Y N 0.489 120.756 120.300 -0.055 0.000 2.490 166 Y HA 0.009 4.559 4.550 0.000 0.000 0.281 166 Y C 0.301 176.166 175.900 -0.058 0.000 1.174 166 Y CA -0.117 57.938 58.100 -0.076 0.000 1.295 166 Y CB -0.331 38.067 38.460 -0.102 0.000 1.062 166 Y HN 0.199 nan 8.280 nan 0.000 0.522 167 D N -0.512 119.914 120.400 0.043 0.000 2.811 167 D HA -0.194 4.446 4.640 0.000 0.000 0.231 167 D C -0.688 175.657 176.300 0.076 0.000 1.157 167 D CA 0.401 54.437 54.000 0.060 0.000 0.716 167 D CB -1.088 39.756 40.800 0.073 0.000 1.077 167 D HN 0.129 nan 8.370 nan 0.000 0.428 168 L N 0.632 121.902 121.223 0.079 0.000 2.313 168 L HA 0.735 5.075 4.340 0.000 0.000 0.268 168 L C -0.272 176.640 176.870 0.070 0.000 1.010 168 L CA -0.471 54.408 54.840 0.065 0.000 0.814 168 L CB 1.773 43.873 42.059 0.068 0.000 1.304 168 L HN 0.154 nan 8.230 nan 0.000 0.441 169 E N 1.529 121.783 120.200 0.090 0.000 2.646 169 E HA 0.342 4.692 4.350 0.000 0.000 0.336 169 E C -1.698 175.070 176.600 0.280 0.000 1.027 169 E CA -0.470 56.021 56.400 0.150 0.000 0.765 169 E CB 0.551 30.297 29.700 0.077 0.000 1.545 169 E HN 0.739 nan 8.360 nan 0.000 0.382 170 C N 1.722 121.137 119.300 0.192 0.000 2.349 170 C HA 1.069 5.529 4.460 0.000 0.000 0.361 170 C C 0.572 175.508 174.990 -0.089 0.000 1.189 170 C CA -0.406 58.671 59.018 0.098 0.000 2.155 170 C CB 0.585 28.346 27.740 0.035 0.000 2.336 170 C HN 0.783 nan 8.230 nan 0.000 0.540 171 A N 0.146 122.778 122.820 -0.315 0.000 2.529 171 A HA 0.740 5.060 4.320 0.000 0.000 0.296 171 A C -1.607 175.802 177.584 -0.292 0.000 1.205 171 A CA -0.417 51.321 52.037 -0.499 0.000 0.671 171 A CB 1.153 19.401 19.000 -1.255 0.000 1.301 171 A HN 0.870 nan 8.150 nan 0.000 0.450 172 Q N 0.531 120.183 119.800 -0.248 0.000 2.274 172 Q HA 0.565 4.905 4.340 0.000 0.000 0.260 172 Q C -1.104 174.811 176.000 -0.142 0.000 0.974 172 Q CA -0.563 55.154 55.803 -0.143 0.000 0.876 172 Q CB 1.060 29.742 28.738 -0.093 0.000 1.297 172 Q HN 0.636 nan 8.270 nan 0.000 0.446 173 I N 6.207 126.719 120.570 -0.097 0.000 2.533 173 I HA 0.113 4.283 4.170 0.000 0.000 0.284 173 I C -1.836 174.228 176.117 -0.089 0.000 1.109 173 I CA -1.623 59.617 61.300 -0.101 0.000 1.412 173 I CB 0.511 38.471 38.000 -0.067 0.000 1.396 173 I HN 0.374 nan 8.210 nan 0.000 0.543 174 P HA -0.084 nan 4.420 nan 0.000 0.267 174 P C 1.094 178.369 177.300 -0.042 0.000 1.200 174 P CA -0.044 63.029 63.100 -0.046 0.000 0.772 174 P CB 0.892 32.567 31.700 -0.042 0.000 0.855 175 V N 2.216 122.164 119.914 0.056 0.000 2.380 175 V HA -0.282 3.838 4.120 0.000 0.000 0.251 175 V C 2.168 178.301 176.094 0.066 0.000 1.063 175 V CA 2.297 64.629 62.300 0.054 0.000 1.055 175 V CB -1.954 29.909 31.823 0.066 0.000 0.657 175 V HN 0.722 nan 8.190 nan 0.000 0.455 176 H N -0.277 118.792 119.070 -0.002 0.000 2.563 176 H HA 0.108 4.664 4.556 0.000 0.000 0.272 176 H C 1.546 176.882 175.328 0.014 0.000 1.005 176 H CA 1.485 57.536 56.048 0.005 0.000 1.171 176 H CB -0.308 29.457 29.762 0.004 0.000 1.351 176 H HN 0.525 nan 8.280 nan 0.000 0.602 177 M N -0.075 119.325 119.600 -0.333 0.000 2.279 177 M HA 0.217 4.697 4.480 0.000 0.000 0.306 177 M C 1.791 178.038 176.300 -0.088 0.000 0.965 177 M CA -0.123 55.036 55.300 -0.235 0.000 1.038 177 M CB 0.663 33.052 32.600 -0.352 0.000 1.636 177 M HN 0.038 nan 8.290 nan 0.000 0.574 178 R N 0.844 121.304 120.500 -0.066 0.000 2.200 178 R HA -0.113 4.227 4.340 0.000 0.000 0.234 178 R C 2.262 178.564 176.300 0.002 0.000 1.127 178 R CA 1.830 57.917 56.100 -0.021 0.000 0.989 178 R CB -0.519 29.775 30.300 -0.011 0.000 0.869 178 R HN 0.413 nan 8.270 nan 0.000 0.459 179 S N 0.402 116.105 115.700 0.005 0.000 2.515 179 S HA -0.065 4.405 4.470 0.000 0.000 0.231 179 S C 0.902 175.517 174.600 0.025 0.000 0.987 179 S CA 0.896 59.105 58.200 0.015 0.000 0.936 179 S CB 0.187 63.399 63.200 0.019 0.000 0.766 179 S HN 0.144 nan 8.310 nan 0.000 0.528 180 D N 1.798 122.218 120.400 0.034 0.000 2.349 180 D HA 0.457 5.097 4.640 0.000 0.000 0.214 180 D C 0.863 177.216 176.300 0.090 0.000 1.063 180 D CA 0.334 54.374 54.000 0.066 0.000 0.847 180 D CB 0.380 41.240 40.800 0.101 0.000 0.933 180 D HN 0.578 nan 8.370 nan 0.000 0.513 181 A N 0.032 122.893 122.820 0.069 0.000 2.310 181 A HA 0.486 4.806 4.320 0.000 0.000 0.260 181 A C 0.418 178.056 177.584 0.090 0.000 1.112 181 A CA -0.216 51.874 52.037 0.088 0.000 0.804 181 A CB 0.653 19.694 19.000 0.068 0.000 1.081 181 A HN 0.053 nan 8.150 nan 0.000 0.499 182 S N -0.789 114.981 115.700 0.116 0.000 2.532 182 S HA 0.459 4.929 4.470 0.000 0.000 0.299 182 S C -0.427 174.225 174.600 0.087 0.000 1.105 182 S CA -0.748 57.529 58.200 0.128 0.000 1.018 182 S CB 0.522 63.873 63.200 0.251 0.000 1.021 182 S HN 0.600 nan 8.310 nan 0.000 0.483 183 K N 2.398 122.808 120.400 0.016 0.000 2.219 183 K HA 0.327 4.647 4.320 0.000 0.000 0.258 183 K C -0.456 176.060 176.600 -0.140 0.000 1.008 183 K CA -0.234 55.987 56.287 -0.109 0.000 0.928 183 K CB 0.344 32.740 32.500 -0.174 0.000 0.983 183 K HN 0.670 nan 8.250 nan 0.000 0.484 184 Y N -2.310 117.780 120.300 -0.350 0.000 2.772 184 Y HA 0.754 5.304 4.550 0.000 0.000 0.324 184 Y C -0.134 175.485 175.900 -0.468 0.000 1.169 184 Y CA -1.135 56.592 58.100 -0.622 0.000 1.198 184 Y CB 1.382 38.988 38.460 -1.424 0.000 1.402 184 Y HN 0.557 nan 8.280 nan 0.000 0.577 185 T N -0.967 113.416 114.554 -0.284 0.000 3.128 185 T HA 0.159 4.509 4.350 0.000 0.000 0.363 185 T C -0.472 174.217 174.700 -0.018 0.000 1.610 185 T CA -0.337 61.641 62.100 -0.202 0.000 1.126 185 T CB 0.323 69.047 68.868 -0.239 0.000 1.416 185 T HN 1.100 nan 8.240 nan 0.000 0.480 186 H N 1.926 121.064 119.070 0.114 0.000 2.544 186 H HA 0.307 4.863 4.556 0.000 0.000 0.269 186 H C 0.138 175.538 175.328 0.120 0.000 0.970 186 H CA -0.031 56.118 56.048 0.168 0.000 1.219 186 H CB 0.254 30.108 29.762 0.154 0.000 1.421 186 H HN 0.598 nan 8.280 nan 0.000 0.555 187 E N 2.739 122.687 120.200 -0.420 0.000 2.159 187 E HA 0.067 4.418 4.350 0.000 0.000 0.272 187 E C -0.262 176.364 176.600 0.042 0.000 1.138 187 E CA 0.018 56.323 56.400 -0.157 0.000 0.915 187 E CB 0.359 29.917 29.700 -0.236 0.000 1.028 187 E HN 0.581 nan 8.360 nan 0.000 0.423 188 K N 3.096 123.577 120.400 0.135 0.000 2.764 188 K HA 0.367 4.687 4.320 0.000 0.000 0.239 188 K C -2.855 173.970 176.600 0.375 0.000 1.048 188 K CA -1.565 54.863 56.287 0.234 0.000 1.057 188 K CB 1.313 33.767 32.500 -0.077 0.000 1.251 188 K HN 0.100 nan 8.250 nan 0.000 0.524 189 P HA 0.122 nan 4.420 nan 0.000 0.282 189 P C -0.577 176.899 177.300 0.294 0.000 1.249 189 P CA -0.302 62.945 63.100 0.245 0.000 0.806 189 P CB 0.973 32.757 31.700 0.141 0.000 0.984 190 E N 0.414 120.679 120.200 0.108 0.000 2.502 190 E HA 0.314 4.664 4.350 0.000 0.000 0.261 190 E C 0.725 177.350 176.600 0.041 0.000 0.974 190 E CA 0.905 57.305 56.400 0.000 0.000 0.936 190 E CB 0.040 29.664 29.700 -0.126 0.000 0.926 190 E HN 0.771 nan 8.360 nan 0.000 0.459 191 G N 2.214 111.025 108.800 0.019 0.000 2.350 191 G HA2 0.007 3.967 3.960 0.000 0.000 0.276 191 G HA3 0.007 3.967 3.960 0.000 0.000 0.276 191 G C -1.711 173.063 174.900 -0.210 0.000 1.313 191 G CA -1.003 44.050 45.100 -0.077 0.000 0.903 191 G HN 0.553 nan 8.290 nan 0.000 0.490 192 H N -0.639 118.376 119.070 -0.091 0.000 2.458 192 H HA 0.704 5.260 4.556 0.000 0.000 0.330 192 H C -0.825 174.359 175.328 -0.241 0.000 1.111 192 H CA 0.042 56.070 56.048 -0.034 0.000 1.245 192 H CB 1.285 31.061 29.762 0.025 0.000 1.456 192 H HN 0.464 nan 8.280 nan 0.000 0.488 193 Y N 0.559 121.016 120.300 0.262 0.000 2.602 193 Y HA 0.324 4.874 4.550 0.000 0.000 0.330 193 Y C 0.255 176.295 175.900 0.234 0.000 1.114 193 Y CA -1.035 57.202 58.100 0.228 0.000 1.182 193 Y CB 1.285 39.877 38.460 0.220 0.000 1.305 193 Y HN 0.610 nan 8.280 nan 0.000 0.502 194 N N 1.665 120.597 118.700 0.388 0.000 2.405 194 N HA 0.256 4.996 4.740 0.000 0.000 0.299 194 N C -1.406 174.390 175.510 0.476 0.000 1.075 194 N CA -0.375 52.900 53.050 0.374 0.000 0.884 194 N CB 2.087 40.757 38.487 0.305 0.000 1.194 194 N HN 0.749 nan 8.380 nan 0.000 0.491 195 W N 2.513 123.925 121.300 0.187 0.000 3.137 195 W HA 0.270 4.930 4.660 0.000 0.000 0.324 195 W C 0.598 177.199 176.519 0.136 0.000 1.253 195 W CA -0.475 56.955 57.345 0.142 0.000 1.183 195 W CB -0.129 29.354 29.460 0.037 0.000 1.424 195 W HN 0.641 nan 8.180 nan 0.000 0.566 196 H N 0.972 119.895 119.070 -0.246 0.000 2.444 196 H HA -0.237 4.319 4.556 0.000 0.000 0.294 196 H C 0.851 176.016 175.328 -0.272 0.000 1.125 196 H CA 2.819 58.659 56.048 -0.347 0.000 1.230 196 H CB 0.060 29.540 29.762 -0.469 0.000 1.361 196 H HN 0.612 nan 8.280 nan 0.000 0.508 197 H N -1.300 117.209 119.070 -0.936 0.000 2.553 197 H HA 0.199 4.755 4.556 0.000 0.000 0.265 197 H C 1.220 176.522 175.328 -0.044 0.000 0.964 197 H CA -0.288 55.472 56.048 -0.480 0.000 1.156 197 H CB 0.969 30.509 29.762 -0.370 0.000 1.411 197 H HN 0.484 nan 8.280 nan 0.000 0.558 198 G N 0.380 109.339 108.800 0.264 0.000 2.530 198 G HA2 0.327 4.287 3.960 0.000 0.000 0.081 198 G HA3 0.327 4.287 3.960 0.000 0.000 0.081 198 G C -1.535 173.599 174.900 0.391 0.000 1.062 198 G CA -0.232 45.045 45.100 0.295 0.000 1.108 198 G HN 0.275 nan 8.290 nan 0.000 0.466 199 A N -0.238 122.785 122.820 0.338 0.000 2.330 199 A HA 0.791 5.111 4.320 0.000 0.000 0.313 199 A C -0.313 177.459 177.584 0.313 0.000 1.124 199 A CA -0.388 51.837 52.037 0.312 0.000 0.774 199 A CB 1.635 20.765 19.000 0.217 0.000 1.198 199 A HN 1.411 nan 8.150 nan 0.000 0.465 200 V N 2.049 122.128 119.914 0.275 0.000 2.904 200 V HA 0.407 4.527 4.120 0.000 0.000 0.305 200 V C 0.382 176.669 176.094 0.322 0.000 1.067 200 V CA -0.417 61.992 62.300 0.181 0.000 1.044 200 V CB 1.583 33.427 31.823 0.035 0.000 1.050 200 V HN 0.938 nan 8.190 nan 0.000 0.475 201 Q N 1.757 121.693 119.800 0.226 0.000 2.333 201 Q HA 0.392 4.732 4.340 0.000 0.000 0.267 201 Q C -2.110 173.981 176.000 0.151 0.000 1.012 201 Q CA -0.647 55.163 55.803 0.011 0.000 0.824 201 Q CB 1.781 30.452 28.738 -0.111 0.000 1.290 201 Q HN 0.724 nan 8.270 nan 0.000 0.449 202 Y N 2.653 122.927 120.300 -0.044 0.000 2.335 202 Y HA 0.575 5.125 4.550 0.000 0.000 0.338 202 Y C -1.070 174.714 175.900 -0.193 0.000 0.977 202 Y CA -0.406 57.559 58.100 -0.225 0.000 1.114 202 Y CB 1.509 39.831 38.460 -0.230 0.000 1.182 202 Y HN 0.676 nan 8.280 nan 0.000 0.463 203 S N 2.413 117.675 115.700 -0.730 0.000 2.608 203 S HA 0.478 4.948 4.470 0.000 0.000 0.285 203 S C 0.016 174.310 174.600 -0.511 0.000 1.108 203 S CA -0.456 57.398 58.200 -0.577 0.000 0.858 203 S CB 0.692 63.725 63.200 -0.279 0.000 1.077 203 S HN 1.829 nan 8.310 nan 0.000 0.450 204 G N 0.964 109.518 108.800 -0.410 0.000 2.203 204 G HA2 0.215 4.175 3.960 0.000 0.000 0.263 204 G HA3 0.215 4.175 3.960 0.000 0.000 0.263 204 G C 1.556 176.296 174.900 -0.268 0.000 1.012 204 G CA 0.987 45.928 45.100 -0.265 0.000 0.749 204 G HN 2.684 nan 8.290 nan 0.000 0.512 205 G N -1.661 106.871 108.800 -0.446 0.000 2.198 205 G HA2 -0.166 3.794 3.960 0.000 0.000 0.257 205 G HA3 -0.166 3.794 3.960 0.000 0.000 0.257 205 G C 0.081 174.935 174.900 -0.076 0.000 1.042 205 G CA 1.033 45.996 45.100 -0.228 0.000 0.791 205 G HN 1.223 nan 8.290 nan 0.000 0.502 206 R N -1.437 118.952 120.500 -0.183 0.000 2.548 206 R HA 0.509 4.849 4.340 0.000 0.000 0.280 206 R C -0.922 175.391 176.300 0.022 0.000 1.061 206 R CA -0.796 55.293 56.100 -0.019 0.000 0.915 206 R CB 1.130 31.405 30.300 -0.040 0.000 1.210 206 R HN 0.063 nan 8.270 nan 0.000 0.442 207 F N 1.490 121.530 119.950 0.151 0.000 2.404 207 F HA 0.410 4.937 4.527 0.000 0.000 0.345 207 F C 1.055 176.841 175.800 -0.023 0.000 1.110 207 F CA 0.089 58.129 58.000 0.066 0.000 1.130 207 F CB 1.825 40.760 39.000 -0.109 0.000 1.129 207 F HN 0.431 nan 8.300 nan 0.000 0.500 208 T N 1.866 116.521 114.554 0.168 0.000 2.865 208 T HA 0.908 5.258 4.350 0.000 0.000 0.294 208 T C -0.750 173.993 174.700 0.072 0.000 1.119 208 T CA -0.829 61.321 62.100 0.084 0.000 1.007 208 T CB 2.000 70.908 68.868 0.067 0.000 1.225 208 T HN 0.610 nan 8.240 nan 0.000 0.515 209 I N -2.818 117.800 120.570 0.079 0.000 3.093 209 I HA 0.664 4.834 4.170 0.000 0.000 0.308 209 I C -3.081 173.121 176.117 0.142 0.000 1.303 209 I CA -3.164 58.202 61.300 0.109 0.000 0.975 209 I CB 2.479 40.527 38.000 0.080 0.000 1.286 209 I HN 0.381 nan 8.210 nan 0.000 0.459 210 P HA 0.049 nan 4.420 nan 0.000 0.271 210 P C -0.132 177.256 177.300 0.148 0.000 1.233 210 P CA 0.301 63.483 63.100 0.136 0.000 0.764 210 P CB 0.429 32.207 31.700 0.130 0.000 0.825 211 T N 3.467 118.098 114.554 0.129 0.000 2.822 211 T HA 0.260 4.610 4.350 0.000 0.000 0.288 211 T C 1.467 176.233 174.700 0.111 0.000 0.991 211 T CA 1.860 64.040 62.100 0.134 0.000 1.176 211 T CB -0.332 68.603 68.868 0.111 0.000 0.951 211 T HN 0.787 nan 8.240 nan 0.000 0.526 212 G N 2.583 111.451 108.800 0.113 0.000 2.428 212 G HA2 -0.122 3.838 3.960 0.000 0.000 0.199 212 G HA3 -0.122 3.838 3.960 0.000 0.000 0.199 212 G C 0.933 175.874 174.900 0.068 0.000 1.005 212 G CA -0.020 45.119 45.100 0.065 0.000 0.671 212 G HN 0.974 nan 8.290 nan 0.000 0.485 213 A N 0.569 123.479 122.820 0.150 0.000 2.252 213 A HA 0.633 4.953 4.320 0.000 0.000 0.207 213 A C 1.196 179.021 177.584 0.403 0.000 1.194 213 A CA 1.680 53.863 52.037 0.244 0.000 0.809 213 A CB -0.302 18.888 19.000 0.318 0.000 0.814 213 A HN 1.860 nan 8.150 nan 0.000 0.482 214 G N 0.313 109.207 108.800 0.157 0.000 2.741 214 G HA2 0.526 4.486 3.960 0.000 0.000 0.293 214 G HA3 0.526 4.486 3.960 0.000 0.000 0.293 214 G C -0.795 173.550 174.900 -0.925 0.000 1.457 214 G CA -0.676 44.335 45.100 -0.149 0.000 1.098 214 G HN 0.377 nan 8.290 nan 0.000 0.536 215 K N 1.462 121.348 120.400 -0.857 0.000 2.409 215 K HA 0.718 5.038 4.320 0.000 0.000 0.252 215 K C -3.070 173.121 176.600 -0.681 0.000 1.036 215 K CA -2.206 53.605 56.287 -0.792 0.000 0.871 215 K CB 2.369 34.692 32.500 -0.295 0.000 1.374 215 K HN 0.129 nan 8.250 nan 0.000 0.459 216 P HA 0.032 nan 4.420 nan 0.000 0.264 216 P C 0.215 177.564 177.300 0.082 0.000 1.193 216 P CA 1.264 64.383 63.100 0.032 0.000 0.763 216 P CB 0.479 32.230 31.700 0.085 0.000 0.810 217 G N 2.647 111.571 108.800 0.207 0.000 2.154 217 G HA2 -0.156 3.804 3.960 0.000 0.000 0.186 217 G HA3 -0.156 3.804 3.960 0.000 0.000 0.186 217 G C 0.515 175.579 174.900 0.273 0.000 1.000 217 G CA -0.278 44.931 45.100 0.182 0.000 0.664 217 G HN 0.475 nan 8.290 nan 0.000 0.513 218 D N 0.525 121.125 120.400 0.333 0.000 2.398 218 D HA 0.229 4.869 4.640 0.000 0.000 0.210 218 D C 1.205 177.780 176.300 0.458 0.000 1.094 218 D CA 0.345 54.560 54.000 0.358 0.000 0.839 218 D CB 0.474 41.450 40.800 0.294 0.000 0.963 218 D HN 0.303 nan 8.370 nan 0.000 0.506 219 S N -0.727 115.250 115.700 0.461 0.000 2.573 219 S HA 0.348 4.818 4.470 0.000 0.000 0.277 219 S C 1.541 176.312 174.600 0.284 0.000 1.346 219 S CA 0.794 59.209 58.200 0.359 0.000 1.034 219 S CB 1.219 64.609 63.200 0.316 0.000 0.879 219 S HN 0.451 nan 8.310 nan 0.000 0.528 220 G N 2.241 111.157 108.800 0.194 0.000 2.268 220 G HA2 -0.250 3.710 3.960 0.000 0.000 0.240 220 G HA3 -0.250 3.710 3.960 0.000 0.000 0.240 220 G C 0.029 175.013 174.900 0.141 0.000 1.010 220 G CA -0.186 45.017 45.100 0.171 0.000 0.618 220 G HN 0.664 nan 8.290 nan 0.000 0.516 221 R N 2.308 122.880 120.500 0.120 0.000 2.449 221 R HA 0.345 4.685 4.340 0.000 0.000 0.296 221 R C -2.088 174.225 176.300 0.022 0.000 1.047 221 R CA -0.851 55.239 56.100 -0.017 0.000 1.018 221 R CB 0.648 30.889 30.300 -0.099 0.000 0.962 221 R HN 0.301 nan 8.270 nan 0.000 0.428 222 P HA 0.122 nan 4.420 nan 0.000 0.276 222 P C -0.433 176.650 177.300 -0.361 0.000 1.244 222 P CA -0.085 62.816 63.100 -0.333 0.000 0.801 222 P CB 0.959 32.240 31.700 -0.699 0.000 1.006 223 I N 2.123 122.460 120.570 -0.390 0.000 2.405 223 I HA 0.252 4.422 4.170 0.000 0.000 0.280 223 I C 0.152 176.134 176.117 -0.224 0.000 1.027 223 I CA -0.687 60.473 61.300 -0.234 0.000 1.161 223 I CB 0.211 37.963 38.000 -0.414 0.000 1.300 223 I HN 0.140 nan 8.210 nan 0.000 0.463 224 F N 3.994 124.026 119.950 0.136 0.000 2.368 224 F HA 0.281 4.808 4.527 0.000 0.000 0.315 224 F C 0.876 176.819 175.800 0.238 0.000 1.145 224 F CA -0.399 57.686 58.000 0.142 0.000 1.095 224 F CB 0.509 39.577 39.000 0.112 0.000 1.286 224 F HN 0.454 nan 8.300 nan 0.000 0.530 225 D N -0.851 119.812 120.400 0.437 0.000 2.595 225 D HA 0.211 4.851 4.640 0.000 0.000 0.268 225 D C 0.049 176.468 176.300 0.199 0.000 1.181 225 D CA -0.539 53.673 54.000 0.353 0.000 1.085 225 D CB 0.069 41.064 40.800 0.325 0.000 1.186 225 D HN 0.231 nan 8.370 nan 0.000 0.621 226 N N -1.283 117.472 118.700 0.092 0.000 2.515 226 N HA 0.021 4.761 4.740 0.000 0.000 0.185 226 N C 0.502 176.032 175.510 0.032 0.000 1.109 226 N CA 0.407 53.487 53.050 0.050 0.000 0.903 226 N CB 0.072 38.568 38.487 0.015 0.000 0.969 226 N HN 0.352 nan 8.380 nan 0.000 0.450 227 K N -0.764 119.662 120.400 0.044 0.000 2.373 227 K HA 0.221 4.541 4.320 0.000 0.000 0.202 227 K C 0.587 177.196 176.600 0.014 0.000 1.025 227 K CA 0.166 56.462 56.287 0.016 0.000 1.115 227 K CB 0.648 33.154 32.500 0.009 0.000 0.858 227 K HN 0.153 nan 8.250 nan 0.000 0.525 228 G N 1.773 110.600 108.800 0.044 0.000 2.199 228 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 228 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 228 G C -0.085 174.933 174.900 0.198 0.000 0.982 228 G CA -0.179 44.936 45.100 0.024 0.000 0.632 228 G HN 0.230 nan 8.290 nan 0.000 0.529 229 R N 0.415 121.006 120.500 0.152 0.000 2.449 229 R HA 0.464 4.804 4.340 0.000 0.000 0.296 229 R C 0.729 177.145 176.300 0.194 0.000 1.047 229 R CA -0.098 56.071 56.100 0.114 0.000 1.018 229 R CB 0.993 31.293 30.300 -0.001 0.000 0.962 229 R HN 0.137 nan 8.270 nan 0.000 0.428 230 V N 4.635 124.625 119.914 0.127 0.000 2.585 230 V HA -0.052 4.068 4.120 0.000 0.000 0.296 230 V C 1.053 177.112 176.094 -0.058 0.000 1.035 230 V CA 0.331 62.604 62.300 -0.046 0.000 1.084 230 V CB 1.231 33.002 31.823 -0.086 0.000 0.953 230 V HN 0.676 nan 8.190 nan 0.000 0.483 231 V N 3.755 123.652 119.914 -0.029 0.000 3.085 231 V HA 0.503 4.623 4.120 0.000 0.000 0.245 231 V C 0.677 176.847 176.094 0.127 0.000 1.114 231 V CA 1.178 63.486 62.300 0.013 0.000 1.108 231 V CB 0.340 32.088 31.823 -0.125 0.000 0.798 231 V HN 0.974 nan 8.190 nan 0.000 0.471 232 A N -0.559 122.247 122.820 -0.024 0.000 2.586 232 A HA 0.800 5.120 4.320 0.000 0.000 0.290 232 A C -1.774 175.709 177.584 -0.168 0.000 1.086 232 A CA -0.401 51.551 52.037 -0.143 0.000 0.665 232 A CB 1.408 20.083 19.000 -0.542 0.000 1.279 232 A HN 0.072 nan 8.150 nan 0.000 0.423 233 I N 0.931 121.379 120.570 -0.204 0.000 2.478 233 I HA 0.355 4.525 4.170 0.000 0.000 0.287 233 I C -0.549 175.488 176.117 -0.133 0.000 1.042 233 I CA -0.900 60.322 61.300 -0.130 0.000 1.067 233 I CB 2.032 39.989 38.000 -0.071 0.000 1.233 233 I HN 0.420 nan 8.210 nan 0.000 0.431 234 V N 7.062 126.934 119.914 -0.070 0.000 2.655 234 V HA 0.073 4.193 4.120 0.000 0.000 0.300 234 V C 0.942 177.053 176.094 0.029 0.000 1.044 234 V CA 0.431 62.703 62.300 -0.047 0.000 1.095 234 V CB 1.064 32.950 31.823 0.104 0.000 0.952 234 V HN 0.671 nan 8.190 nan 0.000 0.485 235 L N 3.082 124.274 121.223 -0.051 0.000 2.653 235 L HA 0.558 4.898 4.340 0.000 0.000 0.230 235 L C 0.926 177.742 176.870 -0.089 0.000 1.055 235 L CA 0.762 55.631 54.840 0.048 0.000 0.880 235 L CB 0.643 42.703 42.059 0.002 0.000 1.195 235 L HN 0.855 nan 8.230 nan 0.000 0.492 236 G N -0.818 107.720 108.800 -0.436 0.000 2.320 236 G HA2 0.469 4.429 3.960 0.000 0.000 0.296 236 G HA3 0.469 4.429 3.960 0.000 0.000 0.296 236 G C -1.730 172.396 174.900 -1.291 0.000 1.306 236 G CA 0.029 44.542 45.100 -0.978 0.000 0.836 236 G HN 0.060 nan 8.290 nan 0.000 0.517 237 G N -1.461 106.462 108.800 -1.462 0.000 2.696 237 G HA2 0.832 4.792 3.960 0.000 0.000 0.295 237 G HA3 0.832 4.792 3.960 0.000 0.000 0.295 237 G C -0.712 174.042 174.900 -0.243 0.000 1.398 237 G CA 0.466 45.123 45.100 -0.739 0.000 0.920 237 G HN 1.726 nan 8.290 nan 0.000 0.492 238 A N 1.017 123.768 122.820 -0.115 0.000 2.276 238 A HA 0.633 4.953 4.320 0.000 0.000 0.316 238 A C 0.165 177.775 177.584 0.044 0.000 1.229 238 A CA -0.757 51.266 52.037 -0.024 0.000 0.851 238 A CB 0.615 19.591 19.000 -0.041 0.000 1.165 238 A HN 0.704 nan 8.150 nan 0.000 0.513 239 N N 2.136 120.883 118.700 0.079 0.000 2.411 239 N HA 0.136 4.876 4.740 0.000 0.000 0.259 239 N C -0.149 175.397 175.510 0.060 0.000 1.103 239 N CA -0.046 53.061 53.050 0.094 0.000 0.954 239 N CB 0.496 39.050 38.487 0.111 0.000 1.085 239 N HN 0.731 nan 8.380 nan 0.000 0.485 240 E N 3.320 123.553 120.200 0.055 0.000 3.167 240 E HA 0.306 4.656 4.350 0.000 0.000 0.210 240 E C 0.810 177.434 176.600 0.041 0.000 1.004 240 E CA -0.797 55.626 56.400 0.039 0.000 1.256 240 E CB 0.622 30.338 29.700 0.026 0.000 1.193 240 E HN 0.816 nan 8.360 nan 0.000 0.448 241 G N 1.441 110.270 108.800 0.048 0.000 2.754 241 G HA2 -0.383 3.577 3.960 0.000 0.000 0.241 241 G HA3 -0.383 3.577 3.960 0.000 0.000 0.241 241 G C 1.039 175.972 174.900 0.054 0.000 1.281 241 G CA -0.018 45.109 45.100 0.046 0.000 0.971 241 G HN 0.222 nan 8.290 nan 0.000 0.569 242 S N 1.042 116.772 115.700 0.049 0.000 2.370 242 S HA 0.015 4.485 4.470 0.000 0.000 0.226 242 S C 1.287 175.928 174.600 0.068 0.000 1.033 242 S CA 1.933 60.165 58.200 0.054 0.000 1.011 242 S CB -0.160 63.068 63.200 0.047 0.000 0.852 242 S HN 0.676 nan 8.310 nan 0.000 0.457 243 R N 0.056 120.597 120.500 0.068 0.000 2.803 243 R HA 0.547 4.887 4.340 0.000 0.000 0.276 243 R C -1.104 175.247 176.300 0.086 0.000 0.978 243 R CA -0.349 55.800 56.100 0.082 0.000 0.939 243 R CB 1.613 31.956 30.300 0.072 0.000 1.179 243 R HN -0.050 nan 8.270 nan 0.000 0.472 244 T N 1.201 115.820 114.554 0.109 0.000 2.779 244 T HA 0.408 4.758 4.350 0.000 0.000 0.280 244 T C -0.517 174.223 174.700 0.067 0.000 0.987 244 T CA -0.484 61.684 62.100 0.114 0.000 0.966 244 T CB 1.444 70.442 68.868 0.217 0.000 0.933 244 T HN 0.646 nan 8.240 nan 0.000 0.442 245 A N 4.738 127.574 122.820 0.027 0.000 2.354 245 A HA 0.591 4.911 4.320 0.000 0.000 0.281 245 A C 0.201 177.752 177.584 -0.055 0.000 1.174 245 A CA -0.465 51.574 52.037 0.002 0.000 0.828 245 A CB -0.113 18.884 19.000 -0.006 0.000 1.099 245 A HN 0.865 nan 8.150 nan 0.000 0.516 246 L N 1.943 123.127 121.223 -0.067 0.000 2.436 246 L HA 0.333 4.673 4.340 0.000 0.000 0.265 246 L C 0.990 177.756 176.870 -0.172 0.000 1.168 246 L CA -0.209 54.512 54.840 -0.199 0.000 0.815 246 L CB 1.325 43.242 42.059 -0.236 0.000 1.109 246 L HN 0.674 nan 8.230 nan 0.000 0.462 247 S N 2.390 117.926 115.700 -0.273 0.000 2.448 247 S HA 0.596 5.066 4.470 0.000 0.000 0.320 247 S C -0.539 173.942 174.600 -0.198 0.000 1.071 247 S CA -0.723 57.355 58.200 -0.203 0.000 1.113 247 S CB 0.475 63.529 63.200 -0.242 0.000 0.972 247 S HN 0.412 nan 8.310 nan 0.000 0.465 248 V N 2.652 122.479 119.914 -0.146 0.000 3.126 248 V HA 0.808 4.928 4.120 0.000 0.000 0.314 248 V C -0.599 175.393 176.094 -0.171 0.000 1.138 248 V CA -0.866 61.327 62.300 -0.179 0.000 1.034 248 V CB 1.713 33.387 31.823 -0.247 0.000 1.075 248 V HN 0.438 nan 8.190 nan 0.000 0.442 249 V N 1.734 121.506 119.914 -0.237 0.000 2.347 249 V HA 0.666 4.786 4.120 0.000 0.000 0.280 249 V C 0.145 175.941 176.094 -0.496 0.000 1.021 249 V CA 0.323 62.415 62.300 -0.345 0.000 0.847 249 V CB 1.326 32.930 31.823 -0.364 0.000 0.990 249 V HN 1.180 nan 8.190 nan 0.000 0.444 250 T N 4.153 118.418 114.554 -0.481 0.000 2.906 250 T HA 0.451 4.801 4.350 0.000 0.000 0.295 250 T C -0.820 173.627 174.700 -0.422 0.000 1.061 250 T CA -0.507 61.369 62.100 -0.374 0.000 1.000 250 T CB 1.520 70.351 68.868 -0.062 0.000 1.103 250 T HN 0.542 nan 8.240 nan 0.000 0.486 251 W N 2.479 123.734 121.300 -0.075 0.000 2.272 251 W HA 0.317 4.977 4.660 0.000 0.000 0.318 251 W C 0.768 177.303 176.519 0.027 0.000 1.255 251 W CA -0.531 56.790 57.345 -0.040 0.000 1.200 251 W CB 0.451 29.934 29.460 0.039 0.000 1.170 251 W HN 0.673 nan 8.180 nan 0.000 0.549 252 N N 0.758 119.557 118.700 0.165 0.000 2.645 252 N HA -0.012 4.728 4.740 0.000 0.000 0.308 252 N C 1.587 177.175 175.510 0.130 0.000 1.335 252 N CA -0.443 52.675 53.050 0.113 0.000 0.909 252 N CB 0.746 39.247 38.487 0.024 0.000 1.109 252 N HN 0.220 nan 8.380 nan 0.000 0.555 253 K N 0.387 120.798 120.400 0.019 0.000 2.127 253 K HA -0.248 4.072 4.320 0.000 0.000 0.212 253 K C 0.831 177.397 176.600 -0.057 0.000 1.050 253 K CA 2.595 58.822 56.287 -0.100 0.000 0.929 253 K CB -0.108 32.350 32.500 -0.068 0.000 0.715 253 K HN 0.671 nan 8.250 nan 0.000 0.457 254 D N -2.164 118.271 120.400 0.058 0.000 1.927 254 D HA -0.008 4.632 4.640 0.000 0.000 0.390 254 D C -0.046 176.355 176.300 0.168 0.000 1.045 254 D CA -0.116 53.960 54.000 0.127 0.000 0.947 254 D CB -0.331 40.512 40.800 0.072 0.000 1.818 254 D HN 0.264 nan 8.370 nan 0.000 0.543 255 M N 1.886 121.532 119.600 0.078 0.000 2.314 255 M HA 0.515 4.995 4.480 0.000 0.000 0.342 255 M C 0.246 176.473 176.300 -0.121 0.000 1.171 255 M CA -1.500 53.799 55.300 -0.002 0.000 1.098 255 M CB 0.916 33.497 32.600 -0.032 0.000 1.559 255 M HN -0.226 nan 8.290 nan 0.000 0.459 256 V N 2.262 121.984 119.914 -0.320 0.000 2.999 256 V HA 0.395 4.515 4.120 0.000 0.000 0.307 256 V C 0.289 175.953 176.094 -0.717 0.000 1.084 256 V CA 0.666 62.560 62.300 -0.677 0.000 1.155 256 V CB 1.022 32.390 31.823 -0.758 0.000 0.975 256 V HN 1.097 nan 8.190 nan 0.000 0.490 257 T N 4.712 118.853 114.554 -0.689 0.000 2.792 257 T HA 0.501 4.851 4.350 0.000 0.000 0.303 257 T C -1.033 173.471 174.700 -0.327 0.000 1.310 257 T CA -0.789 61.037 62.100 -0.458 0.000 1.007 257 T CB 1.727 70.469 68.868 -0.210 0.000 1.335 257 T HN 0.641 nan 8.240 nan 0.000 0.504 258 R N 1.427 121.870 120.500 -0.095 0.000 2.514 258 R HA 0.598 4.938 4.340 0.000 0.000 0.296 258 R C -2.052 174.235 176.300 -0.022 0.000 1.012 258 R CA -0.479 55.595 56.100 -0.043 0.000 0.897 258 R CB 1.390 31.741 30.300 0.085 0.000 1.184 258 R HN 0.540 nan 8.270 nan 0.000 0.440 259 V N 3.981 123.870 119.914 -0.041 0.000 2.347 259 V HA 0.394 4.514 4.120 0.000 0.000 0.280 259 V C -0.084 175.986 176.094 -0.040 0.000 1.021 259 V CA -0.445 61.842 62.300 -0.020 0.000 0.847 259 V CB 1.657 33.487 31.823 0.012 0.000 0.990 259 V HN 0.723 nan 8.190 nan 0.000 0.444 260 T N 6.836 121.365 114.554 -0.041 0.000 2.912 260 T HA 0.393 4.743 4.350 0.000 0.000 0.326 260 T C -2.438 172.229 174.700 -0.056 0.000 1.080 260 T CA -0.952 61.109 62.100 -0.065 0.000 1.000 260 T CB 1.364 70.192 68.868 -0.067 0.000 1.008 260 T HN 0.427 nan 8.240 nan 0.000 0.473 261 P HA 0.084 nan 4.420 nan 0.000 0.267 261 P C 0.151 177.423 177.300 -0.046 0.000 1.200 261 P CA -0.366 62.707 63.100 -0.045 0.000 0.772 261 P CB 0.520 32.192 31.700 -0.047 0.000 0.855 262 E N 1.741 121.921 120.200 -0.033 0.000 2.558 262 E HA 0.139 4.489 4.350 0.000 0.000 0.255 262 E C 0.816 177.400 176.600 -0.027 0.000 0.968 262 E CA 0.788 57.171 56.400 -0.028 0.000 0.939 262 E CB -0.526 29.163 29.700 -0.019 0.000 0.921 262 E HN 0.757 nan 8.360 nan 0.000 0.477 263 G N 3.360 112.142 108.800 -0.029 0.000 2.160 263 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 263 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 263 G C 0.115 174.995 174.900 -0.034 0.000 1.022 263 G CA 0.223 45.309 45.100 -0.023 0.000 0.741 263 G HN 0.525 nan 8.290 nan 0.000 0.508 264 S N -0.416 115.245 115.700 -0.065 0.000 2.572 264 S HA 0.427 4.897 4.470 0.000 0.000 0.279 264 S C 0.320 174.861 174.600 -0.098 0.000 1.341 264 S CA 0.184 58.318 58.200 -0.110 0.000 1.043 264 S CB 1.469 64.572 63.200 -0.163 0.000 0.887 264 S HN 0.461 nan 8.310 nan 0.000 0.516 265 E N 1.682 121.816 120.200 -0.110 0.000 2.145 265 E HA 0.146 4.496 4.350 0.000 0.000 0.262 265 E C -0.587 175.934 176.600 -0.132 0.000 0.883 265 E CA -0.321 56.064 56.400 -0.024 0.000 0.748 265 E CB 0.801 30.587 29.700 0.144 0.000 1.140 265 E HN 0.579 nan 8.360 nan 0.000 0.417 266 E N 4.805 124.922 120.200 -0.137 0.000 2.341 266 E HA -0.041 4.309 4.350 0.000 0.000 0.256 266 E C -0.507 176.109 176.600 0.026 0.000 1.125 266 E CA -0.247 56.013 56.400 -0.234 0.000 0.939 266 E CB 0.375 29.862 29.700 -0.355 0.000 0.991 266 E HN 0.365 nan 8.360 nan 0.000 0.458 267 W N 0.000 121.318 121.300 0.031 0.000 2.388 267 W HA 0.000 4.660 4.660 0.000 0.000 0.303 267 W CA 0.000 57.429 57.345 0.140 0.000 1.226 267 W CB 0.000 29.559 29.460 0.166 0.000 1.126 267 W HN 0.000 nan 8.180 nan 0.000 0.535