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 1lqb_1_C DATA FIRST_RESID 61 DATA SEQUENCE PVLRSVNSRE PSQVIFCNRS PRVVLPVWLN FDGEPQPYPT LPPGTGRRIH DATA SEQUENCE SYRGHLWLFR DAGTHDGLLV NQTELFVPSL NVDGQPIFAN ITLPVYTLKE DATA SEQUENCE RCLQVVRSLV KPENYRRLDI VRSLYEDLED HPNVQKDLER LTQERIAHQR 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 61 P HA 0.000 nan 4.420 nan 0.000 0.216 61 P C 0.000 177.275 177.300 -0.041 0.000 1.155 61 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 61 P CB 0.000 31.662 31.700 -0.064 0.000 0.726 62 V N 2.207 122.101 119.914 -0.033 0.000 2.392 62 V HA -0.065 4.054 4.120 -0.000 0.000 0.249 62 V C 0.518 176.588 176.094 -0.039 0.000 1.059 62 V CA 1.434 63.718 62.300 -0.027 0.000 1.051 62 V CB -0.288 31.524 31.823 -0.018 0.000 0.658 62 V HN 0.447 nan 8.190 nan 0.000 0.455 63 L N 3.201 124.390 121.223 -0.057 0.000 2.259 63 L HA 0.547 4.887 4.340 -0.000 0.000 0.288 63 L C -0.056 176.738 176.870 -0.127 0.000 1.051 63 L CA -0.148 54.644 54.840 -0.080 0.000 0.824 63 L CB 0.449 42.460 42.059 -0.080 0.000 1.206 63 L HN 0.486 nan 8.230 nan 0.000 0.429 64 R N 1.057 121.473 120.500 -0.140 0.000 2.753 64 R HA 0.453 4.793 4.340 -0.000 0.000 0.272 64 R C -1.354 174.828 176.300 -0.197 0.000 1.034 64 R CA -0.829 55.140 56.100 -0.218 0.000 0.869 64 R CB 0.831 31.035 30.300 -0.160 0.000 1.264 64 R HN 0.244 nan 8.270 nan 0.000 0.481 65 S N 0.454 115.946 115.700 -0.347 0.000 2.603 65 S HA 0.387 4.857 4.470 -0.000 0.000 0.268 65 S C -0.141 174.499 174.600 0.066 0.000 1.317 65 S CA -0.646 57.425 58.200 -0.215 0.000 1.012 65 S CB 1.375 64.223 63.200 -0.586 0.000 0.926 65 S HN 0.315 nan 8.310 nan 0.000 0.539 66 V N 2.503 122.571 119.914 0.257 0.000 2.483 66 V HA 0.285 4.405 4.120 -0.000 0.000 0.295 66 V C 0.215 176.595 176.094 0.478 0.000 1.035 66 V CA -0.848 61.633 62.300 0.301 0.000 0.896 66 V CB 1.561 33.504 31.823 0.199 0.000 0.986 66 V HN 0.829 nan 8.190 nan 0.000 0.447 67 N N 2.638 121.501 118.700 0.272 0.000 2.895 67 N HA 0.027 4.766 4.740 -0.000 0.000 0.277 67 N C 1.340 176.890 175.510 0.067 0.000 1.185 67 N CA 0.506 53.594 53.050 0.062 0.000 1.106 67 N CB 0.484 38.624 38.487 -0.578 0.000 1.422 67 N HN 0.738 nan 8.380 nan 0.000 0.521 68 S N 2.010 117.823 115.700 0.188 0.000 2.436 68 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 68 S C 0.973 175.617 174.600 0.073 0.000 1.014 68 S CA 0.186 58.456 58.200 0.117 0.000 0.950 68 S CB -0.165 63.125 63.200 0.150 0.000 0.784 68 S HN 0.664 nan 8.310 nan 0.000 0.504 69 R N 0.709 121.231 120.500 0.037 0.000 4.000 69 R HA -0.135 4.204 4.340 -0.000 0.000 0.362 69 R C -1.170 175.252 176.300 0.203 0.000 1.183 69 R CA 1.329 57.434 56.100 0.010 0.000 1.011 69 R CB -2.187 28.101 30.300 -0.019 0.000 1.501 69 R HN 0.657 nan 8.270 nan 0.000 0.553 70 E N 1.204 121.551 120.200 0.245 0.000 2.028 70 E HA 0.221 4.571 4.350 -0.000 0.000 0.266 70 E C -2.422 174.274 176.600 0.160 0.000 0.962 70 E CA -2.092 54.411 56.400 0.171 0.000 0.784 70 E CB 1.032 30.788 29.700 0.093 0.000 1.114 70 E HN -0.002 nan 8.360 nan 0.000 0.414 71 P HA -0.104 nan 4.420 nan 0.000 0.265 71 P C -0.647 176.524 177.300 -0.215 0.000 1.187 71 P CA 0.318 63.232 63.100 -0.309 0.000 0.766 71 P CB 0.632 32.167 31.700 -0.275 0.000 0.820 72 S N 2.080 117.614 115.700 -0.277 0.000 2.736 72 S HA 0.218 4.688 4.470 -0.000 0.000 0.285 72 S C -0.987 173.547 174.600 -0.110 0.000 1.163 72 S CA -0.682 57.440 58.200 -0.130 0.000 1.025 72 S CB 0.452 63.610 63.200 -0.070 0.000 1.030 72 S HN 0.391 nan 8.310 nan 0.000 0.486 73 Q N 4.070 123.834 119.800 -0.061 0.000 2.307 73 Q HA 0.550 4.890 4.340 -0.000 0.000 0.259 73 Q C -1.068 174.880 176.000 -0.086 0.000 0.998 73 Q CA -0.224 55.557 55.803 -0.037 0.000 0.923 73 Q CB 0.743 29.477 28.738 -0.006 0.000 1.196 73 Q HN 0.584 nan 8.270 nan 0.000 0.416 74 V N 5.472 125.289 119.914 -0.162 0.000 2.815 74 V HA 0.518 4.638 4.120 -0.000 0.000 0.314 74 V C -0.416 175.423 176.094 -0.425 0.000 1.064 74 V CA -0.928 61.254 62.300 -0.197 0.000 0.952 74 V CB 2.025 33.809 31.823 -0.066 0.000 1.020 74 V HN 0.812 nan 8.190 nan 0.000 0.439 75 I N 2.874 123.165 120.570 -0.466 0.000 2.439 75 I HA 0.490 4.659 4.170 -0.000 0.000 0.283 75 I C -1.391 174.526 176.117 -0.333 0.000 1.023 75 I CA -0.398 60.578 61.300 -0.540 0.000 1.100 75 I CB 0.866 38.396 38.000 -0.783 0.000 1.238 75 I HN 0.380 nan 8.210 nan 0.000 0.445 76 F N 6.260 125.985 119.950 -0.375 0.000 2.467 76 F HA 0.278 4.805 4.527 -0.000 0.000 0.362 76 F C 0.334 175.973 175.800 -0.269 0.000 1.090 76 F CA -1.028 56.755 58.000 -0.363 0.000 1.202 76 F CB 0.747 39.585 39.000 -0.271 0.000 1.113 76 F HN 0.398 nan 8.300 nan 0.000 0.541 77 C N 4.058 123.312 119.300 -0.077 0.000 2.321 77 C HA 0.238 4.697 4.460 -0.000 0.000 0.323 77 C C 0.452 175.374 174.990 -0.113 0.000 1.191 77 C CA -1.191 57.796 59.018 -0.052 0.000 1.455 77 C CB 0.172 27.928 27.740 0.028 0.000 2.083 77 C HN 0.671 nan 8.230 nan 0.000 0.442 78 N N 2.609 121.262 118.700 -0.078 0.000 2.605 78 N HA 0.123 4.863 4.740 -0.000 0.000 0.258 78 N C 0.455 175.928 175.510 -0.062 0.000 1.156 78 N CA 0.126 53.124 53.050 -0.088 0.000 1.008 78 N CB 0.104 38.566 38.487 -0.041 0.000 1.354 78 N HN 0.561 nan 8.380 nan 0.000 0.509 79 R N 1.232 121.684 120.500 -0.081 0.000 3.782 79 R HA 0.151 4.491 4.340 -0.000 0.000 0.291 79 R C -0.143 176.126 176.300 -0.052 0.000 1.539 79 R CA -0.296 55.769 56.100 -0.057 0.000 1.345 79 R CB -0.120 30.142 30.300 -0.063 0.000 1.408 79 R HN 0.525 nan 8.270 nan 0.000 0.654 80 S N -0.896 114.780 115.700 -0.040 0.000 2.661 80 S HA 0.496 4.966 4.470 -0.000 0.000 0.285 80 S C -2.374 172.227 174.600 0.000 0.000 1.138 80 S CA -1.338 56.850 58.200 -0.020 0.000 0.855 80 S CB 2.424 65.613 63.200 -0.018 0.000 1.136 80 S HN -0.038 nan 8.310 nan 0.000 0.484 81 P HA 0.255 nan 4.420 nan 0.000 0.257 81 P C -0.379 176.940 177.300 0.033 0.000 1.281 81 P CA -0.109 63.005 63.100 0.023 0.000 0.826 81 P CB 0.136 31.853 31.700 0.028 0.000 1.237 82 R N -0.295 120.229 120.500 0.040 0.000 2.782 82 R HA 0.472 4.812 4.340 -0.000 0.000 0.258 82 R C -0.287 176.042 176.300 0.047 0.000 1.055 82 R CA -1.196 54.935 56.100 0.051 0.000 1.065 82 R CB 0.370 30.714 30.300 0.074 0.000 1.172 82 R HN -0.187 nan 8.270 nan 0.000 0.510 83 V N 2.211 122.158 119.914 0.055 0.000 2.427 83 V HA 0.117 4.237 4.120 -0.000 0.000 0.268 83 V C 0.247 176.389 176.094 0.079 0.000 1.046 83 V CA -0.444 61.891 62.300 0.060 0.000 0.970 83 V CB 1.217 33.075 31.823 0.059 0.000 1.001 83 V HN 0.335 nan 8.190 nan 0.000 0.476 84 V N 6.760 126.722 119.914 0.080 0.000 2.465 84 V HA 0.343 4.463 4.120 -0.000 0.000 0.279 84 V C -0.075 176.103 176.094 0.139 0.000 1.045 84 V CA -0.495 61.869 62.300 0.107 0.000 0.938 84 V CB 1.555 33.425 31.823 0.078 0.000 0.986 84 V HN 0.679 nan 8.190 nan 0.000 0.467 85 L N 8.778 130.092 121.223 0.151 0.000 2.301 85 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 85 L C -2.363 174.573 176.870 0.110 0.000 1.022 85 L CA -1.666 53.259 54.840 0.143 0.000 0.854 85 L CB 1.611 43.741 42.059 0.119 0.000 1.226 85 L HN 0.406 nan 8.230 nan 0.000 0.429 86 P HA 0.137 nan 4.420 nan 0.000 0.282 86 P C -1.038 176.312 177.300 0.083 0.000 1.262 86 P CA -0.115 62.888 63.100 -0.161 0.000 0.773 86 P CB 1.544 33.156 31.700 -0.146 0.000 0.879 87 V N 4.966 124.833 119.914 -0.078 0.000 2.417 87 V HA 0.281 4.401 4.120 -0.000 0.000 0.291 87 V C -0.336 175.789 176.094 0.051 0.000 1.024 87 V CA -0.488 61.844 62.300 0.054 0.000 0.861 87 V CB 1.522 33.302 31.823 -0.072 0.000 0.985 87 V HN 0.619 nan 8.190 nan 0.000 0.436 88 W N 6.674 127.828 121.300 -0.244 0.000 2.391 88 W HA 0.647 5.307 4.660 -0.000 0.000 0.311 88 W C -0.872 175.371 176.519 -0.460 0.000 1.087 88 W CA -1.129 55.768 57.345 -0.747 0.000 1.209 88 W CB 1.086 29.859 29.460 -1.145 0.000 1.273 88 W HN 0.427 nan 8.180 nan 0.000 0.482 89 L N 8.009 128.614 121.223 -1.030 0.000 2.260 89 L HA 0.192 4.532 4.340 -0.000 0.000 0.289 89 L C 0.754 176.577 176.870 -1.744 0.000 1.057 89 L CA -0.780 53.478 54.840 -0.971 0.000 0.811 89 L CB -0.125 41.577 42.059 -0.596 0.000 1.184 89 L HN 0.615 nan 8.230 nan 0.000 0.429 90 N N 2.300 119.995 118.700 -1.674 0.000 2.267 90 N HA 0.015 4.755 4.740 -0.000 0.000 0.269 90 N C 0.578 175.329 175.510 -1.266 0.000 1.287 90 N CA 0.091 51.894 53.050 -2.077 0.000 0.916 90 N CB 0.101 37.874 38.487 -1.191 0.000 1.052 90 N HN 0.276 nan 8.380 nan 0.000 0.496 91 F N -1.588 118.069 119.950 -0.488 0.000 2.502 91 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 91 F C 1.147 176.820 175.800 -0.213 0.000 1.111 91 F CA 0.662 58.500 58.000 -0.271 0.000 1.445 91 F CB -0.301 38.614 39.000 -0.141 0.000 1.081 91 F HN 0.373 nan 8.300 nan 0.000 0.558 92 D N -0.505 119.823 120.400 -0.121 0.000 2.340 92 D HA 0.162 4.802 4.640 -0.000 0.000 0.217 92 D C 1.847 178.050 176.300 -0.161 0.000 1.081 92 D CA 0.821 54.763 54.000 -0.097 0.000 0.842 92 D CB 0.213 40.971 40.800 -0.070 0.000 0.934 92 D HN 0.314 nan 8.370 nan 0.000 0.511 93 G N 1.886 110.528 108.800 -0.263 0.000 2.160 93 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.251 93 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.251 93 G C -0.066 174.678 174.900 -0.260 0.000 1.008 93 G CA -0.062 44.877 45.100 -0.269 0.000 0.724 93 G HN 0.354 nan 8.290 nan 0.000 0.514 94 E N 0.684 120.706 120.200 -0.296 0.000 2.216 94 E HA 0.402 4.751 4.350 -0.000 0.000 0.279 94 E C -2.526 173.905 176.600 -0.282 0.000 0.997 94 E CA -2.124 54.138 56.400 -0.230 0.000 0.817 94 E CB 1.333 30.930 29.700 -0.172 0.000 1.096 94 E HN 0.116 nan 8.360 nan 0.000 0.393 95 P HA -0.018 nan 4.420 nan 0.000 0.271 95 P C -1.182 176.063 177.300 -0.091 0.000 1.233 95 P CA 0.134 63.138 63.100 -0.161 0.000 0.764 95 P CB 0.384 32.020 31.700 -0.107 0.000 0.825 96 Q N 5.724 125.501 119.800 -0.039 0.000 2.325 96 Q HA 0.399 4.739 4.340 -0.000 0.000 0.270 96 Q C -2.557 173.584 176.000 0.235 0.000 1.020 96 Q CA -2.581 53.287 55.803 0.108 0.000 0.785 96 Q CB 1.816 30.701 28.738 0.245 0.000 1.259 96 Q HN 0.289 nan 8.270 nan 0.000 0.452 97 P HA 0.143 nan 4.420 nan 0.000 0.277 97 P C -1.406 176.034 177.300 0.233 0.000 1.240 97 P CA -0.015 63.209 63.100 0.205 0.000 0.798 97 P CB 0.929 32.694 31.700 0.109 0.000 0.979 98 Y N -0.101 120.320 120.300 0.202 0.000 2.634 98 Y HA 0.415 4.965 4.550 -0.000 0.000 0.340 98 Y C -1.842 174.167 175.900 0.182 0.000 1.058 98 Y CA -2.285 55.955 58.100 0.234 0.000 1.081 98 Y CB 0.673 39.374 38.460 0.402 0.000 1.295 98 Y HN 0.266 nan 8.280 nan 0.000 0.487 99 P HA -0.013 nan 4.420 nan 0.000 0.260 99 P C -0.463 176.964 177.300 0.211 0.000 1.172 99 P CA 0.257 63.473 63.100 0.194 0.000 0.760 99 P CB 0.125 31.924 31.700 0.165 0.000 0.773 100 T N 1.507 116.155 114.554 0.156 0.000 2.860 100 T HA 0.341 4.691 4.350 -0.000 0.000 0.299 100 T C 0.032 174.807 174.700 0.125 0.000 1.045 100 T CA -0.600 61.587 62.100 0.144 0.000 1.071 100 T CB 0.326 69.261 68.868 0.112 0.000 0.985 100 T HN 0.127 nan 8.240 nan 0.000 0.537 101 L N 2.847 124.139 121.223 0.114 0.000 2.305 101 L HA 0.442 4.781 4.340 -0.000 0.000 0.284 101 L C -2.342 174.563 176.870 0.058 0.000 1.013 101 L CA -2.537 52.354 54.840 0.086 0.000 0.819 101 L CB 2.031 44.141 42.059 0.085 0.000 1.227 101 L HN 0.494 nan 8.230 nan 0.000 0.417 102 P HA 0.158 nan 4.420 nan 0.000 0.272 102 P C -2.515 174.799 177.300 0.024 0.000 1.230 102 P CA -1.278 61.842 63.100 0.033 0.000 0.788 102 P CB 0.026 31.742 31.700 0.027 0.000 0.949 103 P HA -0.026 nan 4.420 nan 0.000 0.261 103 P C 0.852 178.156 177.300 0.006 0.000 1.173 103 P CA 1.605 64.712 63.100 0.013 0.000 0.760 103 P CB -0.124 31.585 31.700 0.015 0.000 0.783 104 G N 1.727 110.526 108.800 -0.002 0.000 2.225 104 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.267 104 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.267 104 G C 0.254 175.153 174.900 -0.002 0.000 1.024 104 G CA 0.516 45.614 45.100 -0.005 0.000 0.784 104 G HN 0.803 nan 8.290 nan 0.000 0.507 105 T N -2.526 112.028 114.554 0.000 0.000 2.932 105 T HA 0.835 5.185 4.350 -0.000 0.000 0.289 105 T C 0.356 175.056 174.700 -0.001 0.000 1.039 105 T CA 0.120 62.221 62.100 0.002 0.000 1.024 105 T CB 2.725 71.597 68.868 0.008 0.000 1.090 105 T HN 1.452 nan 8.240 nan 0.000 0.496 106 G N -0.057 108.739 108.800 -0.007 0.000 2.537 106 G HA2 0.727 4.687 3.960 -0.000 0.000 0.308 106 G HA3 0.727 4.687 3.960 -0.000 0.000 0.308 106 G C -1.354 173.519 174.900 -0.044 0.000 1.237 106 G CA -1.248 43.840 45.100 -0.021 0.000 0.968 106 G HN 0.910 nan 8.290 nan 0.000 0.481 107 R N -0.226 120.221 120.500 -0.088 0.000 2.561 107 R HA 0.418 4.758 4.340 -0.000 0.000 0.266 107 R C -0.796 175.335 176.300 -0.281 0.000 1.091 107 R CA -0.783 55.232 56.100 -0.141 0.000 0.927 107 R CB 1.566 31.816 30.300 -0.083 0.000 1.240 107 R HN 0.576 nan 8.270 nan 0.000 0.449 108 R N 4.185 124.510 120.500 -0.292 0.000 2.438 108 R HA 0.383 4.723 4.340 -0.000 0.000 0.287 108 R C -0.581 175.425 176.300 -0.489 0.000 1.077 108 R CA -0.159 55.712 56.100 -0.382 0.000 1.034 108 R CB 0.629 30.738 30.300 -0.318 0.000 0.993 108 R HN 0.454 nan 8.270 nan 0.000 0.459 109 I N 3.647 123.868 120.570 -0.580 0.000 2.619 109 I HA 0.184 4.354 4.170 -0.000 0.000 0.292 109 I C -0.638 175.240 176.117 -0.398 0.000 1.100 109 I CA -0.610 60.330 61.300 -0.600 0.000 1.043 109 I CB 1.996 39.381 38.000 -1.025 0.000 1.239 109 I HN 0.765 nan 8.210 nan 0.000 0.420 110 H N 2.951 121.871 119.070 -0.251 0.000 2.685 110 H HA 0.413 4.969 4.556 -0.000 0.000 0.286 110 H C 0.096 175.265 175.328 -0.266 0.000 1.102 110 H CA 0.008 55.903 56.048 -0.254 0.000 1.254 110 H CB 1.582 31.224 29.762 -0.201 0.000 1.397 110 H HN 0.579 nan 8.280 nan 0.000 0.473 111 S N 2.764 118.365 115.700 -0.166 0.000 2.786 111 S HA 0.536 5.005 4.470 -0.000 0.000 0.302 111 S C -1.357 172.926 174.600 -0.529 0.000 1.080 111 S CA -0.487 57.667 58.200 -0.076 0.000 0.925 111 S CB 0.838 64.209 63.200 0.284 0.000 1.325 111 S HN 0.452 nan 8.310 nan 0.000 0.576 112 Y N 0.385 120.506 120.300 -0.299 0.000 2.553 112 Y HA 0.499 5.049 4.550 -0.000 0.000 0.347 112 Y C 0.174 175.880 175.900 -0.323 0.000 1.019 112 Y CA -0.937 56.903 58.100 -0.433 0.000 1.032 112 Y CB 0.973 39.006 38.460 -0.712 0.000 1.284 112 Y HN 0.582 nan 8.280 nan 0.000 0.466 113 R N 0.710 121.210 120.500 0.001 0.000 2.585 113 R HA 0.307 4.646 4.340 -0.000 0.000 0.275 113 R C 0.949 177.314 176.300 0.108 0.000 1.018 113 R CA 1.624 57.748 56.100 0.040 0.000 1.072 113 R CB -0.225 30.105 30.300 0.050 0.000 0.953 113 R HN 1.094 nan 8.270 nan 0.000 0.419 114 G N 2.440 111.315 108.800 0.126 0.000 2.159 114 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.256 114 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.256 114 G C -0.074 175.021 174.900 0.325 0.000 0.977 114 G CA 0.224 45.439 45.100 0.190 0.000 0.652 114 G HN 0.807 nan 8.290 nan 0.000 0.531 115 H N -0.556 118.625 119.070 0.185 0.000 2.505 115 H HA 0.576 5.132 4.556 -0.000 0.000 0.351 115 H C 0.417 175.809 175.328 0.107 0.000 1.151 115 H CA -0.543 55.627 56.048 0.204 0.000 1.339 115 H CB 1.106 31.084 29.762 0.361 0.000 1.483 115 H HN 0.103 nan 8.280 nan 0.000 0.558 116 L N 2.687 123.930 121.223 0.034 0.000 2.317 116 L HA 0.279 4.619 4.340 -0.000 0.000 0.281 116 L C -1.048 175.788 176.870 -0.058 0.000 1.024 116 L CA -0.519 54.324 54.840 0.005 0.000 0.810 116 L CB 1.139 43.136 42.059 -0.104 0.000 1.240 116 L HN 0.507 nan 8.230 nan 0.000 0.427 117 W N 4.222 125.609 121.300 0.144 0.000 3.032 117 W HA 0.655 5.315 4.660 -0.000 0.000 0.335 117 W C -0.930 175.541 176.519 -0.079 0.000 1.154 117 W CA -0.622 56.741 57.345 0.030 0.000 1.204 117 W CB 1.957 31.509 29.460 0.154 0.000 1.416 117 W HN 0.186 nan 8.180 nan 0.000 0.521 118 L N -0.008 121.141 121.223 -0.122 0.000 2.409 118 L HA 0.891 5.231 4.340 -0.000 0.000 0.255 118 L C -1.579 174.996 176.870 -0.492 0.000 1.027 118 L CA -1.439 53.349 54.840 -0.086 0.000 0.834 118 L CB 1.423 43.482 42.059 -0.001 0.000 1.426 118 L HN 0.255 nan 8.230 nan 0.000 0.411 119 F N 0.120 120.078 119.950 0.013 0.000 2.565 119 F HA 0.883 5.409 4.527 -0.000 0.000 0.313 119 F C 0.026 175.823 175.800 -0.006 0.000 1.091 119 F CA -0.587 57.396 58.000 -0.029 0.000 0.915 119 F CB 2.122 41.051 39.000 -0.118 0.000 1.208 119 F HN 0.432 nan 8.300 nan 0.000 0.453 120 R N 0.383 120.973 120.500 0.150 0.000 2.855 120 R HA 0.277 4.617 4.340 -0.000 0.000 0.266 120 R C -1.412 174.976 176.300 0.147 0.000 1.034 120 R CA -0.970 55.203 56.100 0.123 0.000 0.944 120 R CB 1.704 32.021 30.300 0.028 0.000 1.219 120 R HN 0.667 nan 8.270 nan 0.000 0.474 121 D N 1.048 121.546 120.400 0.164 0.000 2.401 121 D HA 0.070 4.710 4.640 -0.000 0.000 0.254 121 D C 0.893 177.307 176.300 0.189 0.000 1.192 121 D CA 0.249 54.340 54.000 0.151 0.000 0.885 121 D CB 1.405 42.284 40.800 0.132 0.000 1.147 121 D HN 0.526 nan 8.370 nan 0.000 0.478 122 A N 3.886 126.800 122.820 0.156 0.000 1.917 122 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 122 A C 1.964 179.645 177.584 0.161 0.000 1.182 122 A CA 1.965 54.106 52.037 0.173 0.000 0.633 122 A CB -0.667 18.406 19.000 0.121 0.000 0.819 122 A HN 0.679 nan 8.150 nan 0.000 0.448 123 G N -2.057 106.793 108.800 0.083 0.000 2.603 123 G HA2 0.116 4.076 3.960 -0.000 0.000 0.214 123 G HA3 0.116 4.076 3.960 -0.000 0.000 0.214 123 G C 1.388 176.247 174.900 -0.068 0.000 1.140 123 G CA 1.720 46.822 45.100 0.004 0.000 0.800 123 G HN 0.771 nan 8.290 nan 0.000 0.533 124 T N -4.644 109.902 114.554 -0.013 0.000 2.975 124 T HA 0.168 4.518 4.350 -0.000 0.000 0.261 124 T C 0.991 175.714 174.700 0.038 0.000 0.984 124 T CA 0.597 62.663 62.100 -0.056 0.000 0.911 124 T CB -0.302 68.556 68.868 -0.017 0.000 1.127 124 T HN 0.507 nan 8.240 nan 0.000 0.514 125 H N 1.329 120.416 119.070 0.029 0.000 3.080 125 H HA -0.111 4.445 4.556 -0.000 0.000 0.254 125 H C -0.943 174.430 175.328 0.075 0.000 1.179 125 H CA 0.147 56.229 56.048 0.056 0.000 1.144 125 H CB -1.479 28.318 29.762 0.057 0.000 1.261 125 H HN 0.483 nan 8.280 nan 0.000 0.333 126 D N 0.955 121.459 120.400 0.174 0.000 2.449 126 D HA 0.115 4.755 4.640 -0.000 0.000 0.236 126 D C 1.238 177.664 176.300 0.211 0.000 1.149 126 D CA 1.070 55.153 54.000 0.139 0.000 0.878 126 D CB 0.720 41.552 40.800 0.052 0.000 1.198 126 D HN 0.414 nan 8.370 nan 0.000 0.446 127 G N 0.963 109.912 108.800 0.248 0.000 2.491 127 G HA2 0.441 4.401 3.960 -0.000 0.000 0.242 127 G HA3 0.441 4.401 3.960 -0.000 0.000 0.242 127 G C -0.211 174.818 174.900 0.216 0.000 1.266 127 G CA -0.289 44.939 45.100 0.213 0.000 0.844 127 G HN 0.369 nan 8.290 nan 0.000 0.571 128 L N 0.180 121.486 121.223 0.138 0.000 2.303 128 L HA 0.587 4.927 4.340 -0.000 0.000 0.256 128 L C -0.247 176.652 176.870 0.049 0.000 1.034 128 L CA -0.954 53.931 54.840 0.075 0.000 0.832 128 L CB 2.126 44.241 42.059 0.094 0.000 1.403 128 L HN 0.290 nan 8.230 nan 0.000 0.419 129 L N 0.926 122.137 121.223 -0.019 0.000 2.319 129 L HA 0.727 5.067 4.340 -0.000 0.000 0.267 129 L C -0.845 175.973 176.870 -0.087 0.000 1.011 129 L CA -1.003 53.826 54.840 -0.019 0.000 0.818 129 L CB 2.308 44.338 42.059 -0.048 0.000 1.316 129 L HN 0.239 nan 8.230 nan 0.000 0.432 130 V N 2.006 121.888 119.914 -0.055 0.000 2.525 130 V HA 0.390 4.510 4.120 -0.000 0.000 0.299 130 V C -0.494 175.571 176.094 -0.048 0.000 1.034 130 V CA -0.413 61.779 62.300 -0.180 0.000 0.863 130 V CB 1.359 33.074 31.823 -0.180 0.000 0.999 130 V HN 0.909 nan 8.190 nan 0.000 0.423 131 N N 5.120 123.769 118.700 -0.085 0.000 2.716 131 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 131 N C 0.714 176.231 175.510 0.011 0.000 1.033 131 N CA 1.524 54.569 53.050 -0.008 0.000 0.727 131 N CB -1.077 37.457 38.487 0.079 0.000 0.950 131 N HN 1.041 nan 8.380 nan 0.000 0.541 132 Q N -4.539 115.249 119.800 -0.019 0.000 2.305 132 Q HA -0.275 4.065 4.340 -0.000 0.000 0.203 132 Q C 0.325 176.331 176.000 0.009 0.000 0.663 132 Q CA 1.909 57.705 55.803 -0.013 0.000 1.389 132 Q CB -1.756 26.977 28.738 -0.008 0.000 1.566 132 Q HN 0.835 nan 8.270 nan 0.000 0.755 133 T N -4.224 110.352 114.554 0.037 0.000 2.883 133 T HA 0.445 4.795 4.350 -0.000 0.000 0.284 133 T C 0.827 175.573 174.700 0.077 0.000 1.041 133 T CA -0.807 61.326 62.100 0.054 0.000 1.007 133 T CB 1.743 70.656 68.868 0.074 0.000 1.220 133 T HN -0.055 nan 8.240 nan 0.000 0.552 134 E N -0.077 120.169 120.200 0.076 0.000 2.076 134 E HA 0.180 4.530 4.350 -0.000 0.000 0.190 134 E C 0.425 177.116 176.600 0.152 0.000 0.979 134 E CA 0.769 57.225 56.400 0.092 0.000 0.807 134 E CB -0.082 29.649 29.700 0.052 0.000 0.761 134 E HN 0.513 nan 8.360 nan 0.000 0.454 135 L N 0.081 121.402 121.223 0.162 0.000 2.354 135 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 135 L C -0.679 176.389 176.870 0.331 0.000 1.005 135 L CA -1.033 53.941 54.840 0.224 0.000 0.819 135 L CB 1.739 43.876 42.059 0.130 0.000 1.311 135 L HN -0.131 nan 8.230 nan 0.000 0.423 136 F N 2.636 122.750 119.950 0.274 0.000 2.467 136 F HA 0.690 5.217 4.527 -0.000 0.000 0.336 136 F C -0.991 175.019 175.800 0.349 0.000 1.123 136 F CA -0.743 57.438 58.000 0.302 0.000 0.964 136 F CB 1.549 40.785 39.000 0.393 0.000 1.136 136 F HN 0.017 nan 8.300 nan 0.000 0.447 137 V N 7.639 127.291 119.914 -0.436 0.000 2.349 137 V HA 0.364 4.484 4.120 -0.000 0.000 0.284 137 V C -2.227 173.558 176.094 -0.516 0.000 1.014 137 V CA -1.818 60.296 62.300 -0.311 0.000 0.826 137 V CB 1.252 33.030 31.823 -0.075 0.000 1.009 137 V HN 0.664 nan 8.190 nan 0.000 0.431 138 P HA 0.208 nan 4.420 nan 0.000 0.266 138 P C -0.181 177.070 177.300 -0.082 0.000 1.195 138 P CA 0.324 63.285 63.100 -0.232 0.000 0.768 138 P CB 0.599 32.303 31.700 0.007 0.000 0.838 139 S N 2.102 117.780 115.700 -0.037 0.000 2.715 139 S HA 0.556 5.025 4.470 -0.000 0.000 0.307 139 S C -0.293 174.314 174.600 0.011 0.000 1.119 139 S CA -1.031 57.169 58.200 -0.000 0.000 0.937 139 S CB 0.520 63.728 63.200 0.013 0.000 1.150 139 S HN 0.205 nan 8.310 nan 0.000 0.521 140 L N 2.217 123.450 121.223 0.016 0.000 2.453 140 L HA 0.207 4.546 4.340 -0.000 0.000 0.272 140 L C 0.336 177.216 176.870 0.017 0.000 1.182 140 L CA -0.435 54.412 54.840 0.011 0.000 0.858 140 L CB -0.022 42.045 42.059 0.014 0.000 1.120 140 L HN 0.642 nan 8.230 nan 0.000 0.474 141 N N 2.429 121.134 118.700 0.009 0.000 2.468 141 N HA 0.048 4.788 4.740 -0.000 0.000 0.265 141 N C -0.528 174.993 175.510 0.020 0.000 1.199 141 N CA -0.090 52.971 53.050 0.018 0.000 0.928 141 N CB 1.476 39.966 38.487 0.004 0.000 1.059 141 N HN 0.236 nan 8.380 nan 0.000 0.467 142 V N 3.769 123.701 119.914 0.030 0.000 2.339 142 V HA 0.046 4.166 4.120 -0.000 0.000 0.261 142 V C -0.019 176.090 176.094 0.025 0.000 1.058 142 V CA -0.411 61.905 62.300 0.027 0.000 0.897 142 V CB -0.219 31.623 31.823 0.031 0.000 1.052 142 V HN 0.683 nan 8.190 nan 0.000 0.480 143 D N 4.469 124.880 120.400 0.018 0.000 2.778 143 D HA -0.165 4.475 4.640 -0.000 0.000 0.246 143 D C 1.295 177.605 176.300 0.017 0.000 1.107 143 D CA 1.112 55.121 54.000 0.015 0.000 0.732 143 D CB -1.075 39.735 40.800 0.017 0.000 1.055 143 D HN 1.179 nan 8.370 nan 0.000 0.429 144 G N 0.238 109.045 108.800 0.012 0.000 2.200 144 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.268 144 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.268 144 G C 0.360 175.273 174.900 0.022 0.000 0.986 144 G CA 1.086 46.192 45.100 0.011 0.000 0.677 144 G HN 0.552 nan 8.290 nan 0.000 0.532 145 Q N 1.086 120.907 119.800 0.035 0.000 2.307 145 Q HA 0.500 4.840 4.340 -0.000 0.000 0.261 145 Q C -2.046 173.994 176.000 0.067 0.000 1.051 145 Q CA -1.767 54.074 55.803 0.062 0.000 0.911 145 Q CB 0.771 29.551 28.738 0.069 0.000 1.227 145 Q HN 0.276 nan 8.270 nan 0.000 0.418 146 P HA 0.026 nan 4.420 nan 0.000 0.269 146 P C -0.752 176.588 177.300 0.066 0.000 1.215 146 P CA -0.082 63.013 63.100 -0.009 0.000 0.780 146 P CB 0.551 32.170 31.700 -0.135 0.000 0.898 147 I N 2.924 123.516 120.570 0.036 0.000 2.342 147 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 147 I C 0.222 176.398 176.117 0.099 0.000 1.010 147 I CA -0.306 61.098 61.300 0.174 0.000 1.308 147 I CB -0.370 37.771 38.000 0.235 0.000 1.400 147 I HN 0.224 nan 8.210 nan 0.000 0.488 148 F N 4.124 124.121 119.950 0.079 0.000 2.394 148 F HA 0.529 5.056 4.527 -0.000 0.000 0.340 148 F C 0.641 176.358 175.800 -0.138 0.000 1.105 148 F CA -0.508 57.477 58.000 -0.026 0.000 1.124 148 F CB 1.518 40.495 39.000 -0.039 0.000 1.145 148 F HN 0.522 nan 8.300 nan 0.000 0.505 149 A N 4.127 126.800 122.820 -0.245 0.000 2.431 149 A HA 0.418 4.738 4.320 -0.000 0.000 0.318 149 A C -0.731 176.593 177.584 -0.433 0.000 1.330 149 A CA -0.835 50.794 52.037 -0.679 0.000 0.804 149 A CB -0.129 18.079 19.000 -1.320 0.000 1.135 149 A HN 0.657 nan 8.150 nan 0.000 0.483 150 N N 2.694 121.234 118.700 -0.267 0.000 2.415 150 N HA 0.263 5.003 4.740 -0.000 0.000 0.246 150 N C -0.567 174.756 175.510 -0.313 0.000 1.078 150 N CA 0.184 53.108 53.050 -0.209 0.000 0.942 150 N CB 1.083 39.512 38.487 -0.097 0.000 1.140 150 N HN 0.588 nan 8.380 nan 0.000 0.501 151 I N 1.671 122.002 120.570 -0.398 0.000 2.371 151 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 151 I C 1.017 177.001 176.117 -0.221 0.000 1.028 151 I CA -0.155 60.892 61.300 -0.421 0.000 1.345 151 I CB 0.827 38.490 38.000 -0.561 0.000 1.407 151 I HN 0.400 nan 8.210 nan 0.000 0.501 152 T N 3.509 117.961 114.554 -0.169 0.000 2.841 152 T HA 0.626 4.976 4.350 -0.000 0.000 0.296 152 T C -0.449 174.190 174.700 -0.102 0.000 1.166 152 T CA -1.036 60.996 62.100 -0.113 0.000 1.007 152 T CB 1.137 69.943 68.868 -0.102 0.000 1.253 152 T HN 0.291 nan 8.240 nan 0.000 0.511 153 L N 2.249 123.414 121.223 -0.097 0.000 2.436 153 L HA 0.487 4.827 4.340 -0.000 0.000 0.265 153 L C -1.706 175.014 176.870 -0.250 0.000 1.168 153 L CA -1.901 52.849 54.840 -0.150 0.000 0.815 153 L CB 0.639 42.635 42.059 -0.105 0.000 1.109 153 L HN 0.592 nan 8.230 nan 0.000 0.462 154 P HA 0.177 nan 4.420 nan 0.000 0.284 154 P C -0.922 176.092 177.300 -0.477 0.000 1.287 154 P CA -0.508 62.361 63.100 -0.385 0.000 0.824 154 P CB 1.450 32.921 31.700 -0.382 0.000 1.180 155 V N 1.690 121.440 119.914 -0.273 0.000 2.313 155 V HA 0.071 4.191 4.120 -0.000 0.000 0.252 155 V C 0.044 176.062 176.094 -0.127 0.000 1.112 155 V CA -0.114 62.082 62.300 -0.173 0.000 0.984 155 V CB -1.906 29.872 31.823 -0.075 0.000 1.157 155 V HN 0.316 nan 8.190 nan 0.000 0.493 156 Y N 2.578 122.882 120.300 0.007 0.000 2.426 156 Y HA 0.234 4.784 4.550 -0.000 0.000 0.344 156 Y C 1.604 177.507 175.900 0.005 0.000 1.256 156 Y CA -0.253 57.853 58.100 0.009 0.000 1.451 156 Y CB 0.211 38.677 38.460 0.010 0.000 1.342 156 Y HN 0.678 nan 8.280 nan 0.000 0.600 157 T N -0.263 114.402 114.554 0.186 0.000 2.860 157 T HA 0.085 4.435 4.350 -0.000 0.000 0.299 157 T C 1.066 175.818 174.700 0.086 0.000 1.045 157 T CA -0.779 61.379 62.100 0.097 0.000 1.071 157 T CB 0.699 69.606 68.868 0.064 0.000 0.985 157 T HN 0.636 nan 8.240 nan 0.000 0.537 158 L N 1.043 122.297 121.223 0.052 0.000 2.079 158 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 158 L C 2.599 179.478 176.870 0.015 0.000 1.081 158 L CA 1.932 56.793 54.840 0.035 0.000 0.752 158 L CB -0.954 41.117 42.059 0.020 0.000 0.896 158 L HN 0.925 nan 8.230 nan 0.000 0.433 159 K N -0.784 119.622 120.400 0.008 0.000 2.026 159 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 159 K C 2.134 178.718 176.600 -0.027 0.000 1.048 159 K CA 1.616 57.895 56.287 -0.012 0.000 0.929 159 K CB -0.141 32.352 32.500 -0.012 0.000 0.713 159 K HN 0.284 nan 8.250 nan 0.000 0.439 160 E N 0.914 121.106 120.200 -0.013 0.000 2.077 160 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 160 E C 1.959 178.484 176.600 -0.125 0.000 0.989 160 E CA 1.349 57.715 56.400 -0.056 0.000 0.800 160 E CB -0.146 29.545 29.700 -0.014 0.000 0.746 160 E HN 0.177 nan 8.360 nan 0.000 0.452 161 R N -0.254 120.198 120.500 -0.081 0.000 2.081 161 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 161 R C 2.319 178.573 176.300 -0.077 0.000 1.131 161 R CA 1.896 57.938 56.100 -0.096 0.000 0.960 161 R CB -1.127 29.183 30.300 0.017 0.000 0.856 161 R HN 0.326 nan 8.270 nan 0.000 0.436 162 C N -0.055 119.215 119.300 -0.050 0.000 2.440 162 C HA 0.037 4.497 4.460 -0.000 0.000 0.278 162 C C 2.551 177.501 174.990 -0.066 0.000 1.295 162 C CA 0.515 59.505 59.018 -0.047 0.000 1.738 162 C CB -1.033 26.685 27.740 -0.037 0.000 1.987 162 C HN 0.499 nan 8.230 nan 0.000 0.492 163 L N 0.285 121.458 121.223 -0.083 0.000 2.083 163 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 163 L C 2.758 179.568 176.870 -0.100 0.000 1.083 163 L CA 1.547 56.326 54.840 -0.101 0.000 0.752 163 L CB -0.767 41.233 42.059 -0.099 0.000 0.899 163 L HN 0.479 nan 8.230 nan 0.000 0.433 164 Q N -0.609 119.122 119.800 -0.114 0.000 2.020 164 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 164 Q C 2.366 178.327 176.000 -0.065 0.000 0.982 164 Q CA 1.632 57.369 55.803 -0.110 0.000 0.838 164 Q CB -0.277 28.354 28.738 -0.178 0.000 0.899 164 Q HN 0.314 nan 8.270 nan 0.000 0.423 165 V N 0.359 120.239 119.914 -0.057 0.000 2.287 165 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 165 V C 2.257 178.342 176.094 -0.015 0.000 1.053 165 V CA 1.627 63.910 62.300 -0.029 0.000 1.027 165 V CB -0.552 31.258 31.823 -0.022 0.000 0.646 165 V HN 0.210 nan 8.190 nan 0.000 0.447 166 V N -0.134 119.764 119.914 -0.027 0.000 2.295 166 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 166 V C 2.555 178.662 176.094 0.022 0.000 1.049 166 V CA 2.161 64.453 62.300 -0.014 0.000 1.024 166 V CB -0.850 30.940 31.823 -0.054 0.000 0.648 166 V HN 0.474 nan 8.190 nan 0.000 0.447 167 R N 0.910 121.408 120.500 -0.003 0.000 2.096 167 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 167 R C 2.469 178.830 176.300 0.101 0.000 1.127 167 R CA 1.663 57.817 56.100 0.090 0.000 0.968 167 R CB -0.536 29.791 30.300 0.047 0.000 0.861 167 R HN 0.695 nan 8.270 nan 0.000 0.440 168 S N -0.016 115.707 115.700 0.039 0.000 2.555 168 S HA 0.017 4.486 4.470 -0.000 0.000 0.230 168 S C 1.701 176.321 174.600 0.033 0.000 0.978 168 S CA 0.616 58.831 58.200 0.025 0.000 0.934 168 S CB 0.007 63.211 63.200 0.005 0.000 0.766 168 S HN 0.237 nan 8.310 nan 0.000 0.533 169 L N 0.119 121.372 121.223 0.050 0.000 2.577 169 L HA 0.483 4.822 4.340 -0.000 0.000 0.225 169 L C 0.561 177.469 176.870 0.064 0.000 1.053 169 L CA -0.032 54.836 54.840 0.046 0.000 0.866 169 L CB 0.625 42.707 42.059 0.037 0.000 1.132 169 L HN 0.258 nan 8.230 nan 0.000 0.486 170 V N 1.335 121.319 119.914 0.117 0.000 2.513 170 V HA 0.312 4.432 4.120 -0.000 0.000 0.299 170 V C -0.246 175.914 176.094 0.109 0.000 1.035 170 V CA -0.762 61.620 62.300 0.137 0.000 0.889 170 V CB 1.681 33.638 31.823 0.223 0.000 0.988 170 V HN 0.110 nan 8.190 nan 0.000 0.440 171 K N 7.103 127.491 120.400 -0.019 0.000 2.350 171 K HA 0.225 4.545 4.320 -0.000 0.000 0.279 171 K C -1.788 174.560 176.600 -0.421 0.000 1.027 171 K CA -1.159 55.043 56.287 -0.142 0.000 0.969 171 K CB 0.884 33.318 32.500 -0.111 0.000 0.954 171 K HN 0.465 nan 8.250 nan 0.000 0.474 172 P HA -0.302 nan 4.420 nan 0.000 0.218 172 P C 0.773 177.610 177.300 -0.773 0.000 1.154 172 P CA 1.535 63.870 63.100 -1.275 0.000 0.872 172 P CB 0.068 31.432 31.700 -0.560 0.000 0.790 173 E N -0.986 118.986 120.200 -0.379 0.000 2.515 173 E HA -0.150 4.199 4.350 -0.000 0.000 0.201 173 E C 0.897 177.396 176.600 -0.168 0.000 1.071 173 E CA 1.017 57.288 56.400 -0.216 0.000 0.880 173 E CB -0.963 28.653 29.700 -0.140 0.000 0.828 173 E HN 0.435 nan 8.360 nan 0.000 0.540 174 N N -1.068 117.519 118.700 -0.190 0.000 2.210 174 N HA 0.035 4.775 4.740 -0.000 0.000 0.203 174 N C 0.534 176.077 175.510 0.055 0.000 1.175 174 N CA -0.301 52.713 53.050 -0.060 0.000 0.894 174 N CB 0.206 38.677 38.487 -0.027 0.000 1.041 174 N HN -0.013 nan 8.380 nan 0.000 0.506 175 Y N 1.877 122.170 120.300 -0.013 0.000 2.062 175 Y HA -0.227 4.323 4.550 -0.000 0.000 0.273 175 Y C 1.888 177.772 175.900 -0.026 0.000 1.206 175 Y CA 1.199 59.317 58.100 0.029 0.000 1.125 175 Y CB -0.555 37.936 38.460 0.052 0.000 0.951 175 Y HN 0.019 nan 8.280 nan 0.000 0.501 176 R N 0.071 120.524 120.500 -0.079 0.000 2.357 176 R HA -0.044 4.296 4.340 -0.000 0.000 0.202 176 R C 1.693 177.847 176.300 -0.243 0.000 1.047 176 R CA 0.348 56.128 56.100 -0.533 0.000 1.034 176 R CB -0.141 29.845 30.300 -0.522 0.000 0.875 176 R HN 0.353 nan 8.270 nan 0.000 0.473 177 R N 0.023 120.501 120.500 -0.037 0.000 2.334 177 R HA 0.178 4.518 4.340 -0.000 0.000 0.216 177 R C 0.011 176.364 176.300 0.089 0.000 0.905 177 R CA -0.024 56.084 56.100 0.014 0.000 1.064 177 R CB 0.341 30.647 30.300 0.011 0.000 1.046 177 R HN 0.075 nan 8.270 nan 0.000 0.508 178 L N 1.210 122.538 121.223 0.176 0.000 2.349 178 L HA 0.102 4.442 4.340 -0.000 0.000 0.275 178 L C 0.195 177.201 176.870 0.227 0.000 1.115 178 L CA -0.309 54.652 54.840 0.201 0.000 0.820 178 L CB 0.721 42.919 42.059 0.232 0.000 1.135 178 L HN -0.123 nan 8.230 nan 0.000 0.445 179 D N 4.447 124.921 120.400 0.123 0.000 2.619 179 D HA 0.335 4.975 4.640 -0.000 0.000 0.224 179 D C -0.513 175.807 176.300 0.033 0.000 1.133 179 D CA -0.047 54.007 54.000 0.089 0.000 1.017 179 D CB -0.162 40.670 40.800 0.054 0.000 1.077 179 D HN 0.339 nan 8.370 nan 0.000 0.503 180 I N -1.505 119.057 120.570 -0.012 0.000 2.969 180 I HA 0.494 4.663 4.170 -0.000 0.000 0.307 180 I C 0.044 175.998 176.117 -0.272 0.000 1.149 180 I CA -1.644 59.572 61.300 -0.140 0.000 1.008 180 I CB 1.682 39.575 38.000 -0.178 0.000 1.232 180 I HN -0.139 nan 8.210 nan 0.000 0.435 181 V N 2.040 121.819 119.914 -0.225 0.000 2.644 181 V HA 0.144 4.264 4.120 -0.000 0.000 0.305 181 V C 1.603 177.467 176.094 -0.382 0.000 1.053 181 V CA -0.104 62.067 62.300 -0.215 0.000 1.186 181 V CB 0.186 31.927 31.823 -0.137 0.000 0.895 181 V HN 0.937 nan 8.190 nan 0.000 0.490 182 R N 4.070 124.405 120.500 -0.275 0.000 2.196 182 R HA -0.258 4.081 4.340 -0.000 0.000 0.244 182 R C 2.636 178.805 176.300 -0.218 0.000 1.121 182 R CA 2.374 58.348 56.100 -0.211 0.000 0.930 182 R CB -1.746 28.573 30.300 0.031 0.000 0.890 182 R HN 1.167 nan 8.270 nan 0.000 0.435 183 S N 1.063 116.689 115.700 -0.123 0.000 2.400 183 S HA -0.187 4.283 4.470 -0.000 0.000 0.234 183 S C 2.179 176.715 174.600 -0.106 0.000 1.049 183 S CA 1.737 59.890 58.200 -0.078 0.000 1.039 183 S CB -0.733 62.429 63.200 -0.064 0.000 0.856 183 S HN 0.372 nan 8.310 nan 0.000 0.465 184 L N -0.740 120.353 121.223 -0.216 0.000 2.275 184 L HA -0.019 4.321 4.340 -0.000 0.000 0.215 184 L C 2.443 179.226 176.870 -0.145 0.000 1.119 184 L CA 0.967 55.686 54.840 -0.202 0.000 0.790 184 L CB -0.671 41.238 42.059 -0.249 0.000 0.919 184 L HN 0.262 nan 8.230 nan 0.000 0.443 185 Y N 0.714 120.992 120.300 -0.036 0.000 2.181 185 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 185 Y C 2.551 178.439 175.900 -0.021 0.000 1.146 185 Y CA 1.083 59.170 58.100 -0.022 0.000 1.164 185 Y CB -0.636 37.840 38.460 0.026 0.000 0.982 185 Y HN 0.175 nan 8.280 nan 0.000 0.515 186 E N -0.026 120.260 120.200 0.144 0.000 2.072 186 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 186 E C 1.742 178.356 176.600 0.023 0.000 0.985 186 E CA 1.409 57.856 56.400 0.079 0.000 0.801 186 E CB -0.369 29.364 29.700 0.054 0.000 0.750 186 E HN 0.401 nan 8.360 nan 0.000 0.452 187 D N 0.270 120.663 120.400 -0.013 0.000 2.144 187 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 187 D C 1.964 178.224 176.300 -0.067 0.000 0.984 187 D CA 0.787 54.763 54.000 -0.040 0.000 0.834 187 D CB -0.111 40.656 40.800 -0.057 0.000 0.955 187 D HN 0.195 nan 8.370 nan 0.000 0.465 188 L N 0.772 121.922 121.223 -0.121 0.000 2.072 188 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 188 L C 2.311 179.097 176.870 -0.140 0.000 1.079 188 L CA 1.088 55.759 54.840 -0.282 0.000 0.752 188 L CB -0.295 41.382 42.059 -0.637 0.000 0.906 188 L HN -0.047 nan 8.230 nan 0.000 0.436 189 E N -0.485 119.732 120.200 0.030 0.000 2.204 189 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 189 E C 0.527 177.163 176.600 0.061 0.000 0.989 189 E CA 0.742 57.263 56.400 0.202 0.000 0.824 189 E CB -0.133 29.681 29.700 0.190 0.000 0.756 189 E HN 0.281 nan 8.360 nan 0.000 0.477 190 D N 1.225 121.622 120.400 -0.006 0.000 2.688 190 D HA -0.011 4.628 4.640 -0.000 0.000 0.228 190 D C -0.558 175.708 176.300 -0.057 0.000 1.116 190 D CA -0.249 53.705 54.000 -0.077 0.000 1.023 190 D CB -0.448 40.327 40.800 -0.042 0.000 1.100 190 D HN 0.180 nan 8.370 nan 0.000 0.487 191 H N -0.444 118.651 119.070 0.041 0.000 2.690 191 H HA 0.441 4.997 4.556 -0.000 0.000 0.365 191 H C -2.310 173.043 175.328 0.041 0.000 1.142 191 H CA -2.079 53.988 56.048 0.032 0.000 1.417 191 H CB -0.665 29.124 29.762 0.045 0.000 1.446 191 H HN 0.039 nan 8.280 nan 0.000 0.599 192 P HA -0.012 nan 4.420 nan 0.000 0.264 192 P C -0.395 177.087 177.300 0.304 0.000 1.179 192 P CA 0.276 63.499 63.100 0.206 0.000 0.763 192 P CB 0.368 32.173 31.700 0.174 0.000 0.806 193 N N 2.138 120.957 118.700 0.200 0.000 2.397 193 N HA 0.086 4.826 4.740 -0.000 0.000 0.291 193 N C 0.589 176.169 175.510 0.118 0.000 1.065 193 N CA -0.411 52.761 53.050 0.203 0.000 0.884 193 N CB 1.780 40.341 38.487 0.123 0.000 1.551 193 N HN -0.092 nan 8.380 nan 0.000 0.487 194 V N 3.043 123.013 119.914 0.094 0.000 2.343 194 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 194 V C 2.424 178.519 176.094 0.001 0.000 1.051 194 V CA 1.579 63.880 62.300 0.002 0.000 1.036 194 V CB -0.296 31.476 31.823 -0.085 0.000 0.654 194 V HN 0.677 nan 8.190 nan 0.000 0.451 195 Q N 0.219 120.028 119.800 0.016 0.000 2.030 195 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 195 Q C 2.330 178.330 176.000 0.001 0.000 0.986 195 Q CA 1.668 57.471 55.803 0.000 0.000 0.843 195 Q CB -0.394 28.350 28.738 0.010 0.000 0.904 195 Q HN 0.625 nan 8.270 nan 0.000 0.420 196 K N 0.559 120.968 120.400 0.014 0.000 2.103 196 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 196 K C 1.701 178.306 176.600 0.008 0.000 1.048 196 K CA 1.276 57.569 56.287 0.009 0.000 0.930 196 K CB -0.040 32.468 32.500 0.012 0.000 0.716 196 K HN 0.153 nan 8.250 nan 0.000 0.444 197 D N 1.135 121.544 120.400 0.015 0.000 2.117 197 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 197 D C 1.930 178.228 176.300 -0.004 0.000 0.987 197 D CA 0.963 54.971 54.000 0.013 0.000 0.829 197 D CB -0.201 40.612 40.800 0.021 0.000 0.961 197 D HN 0.112 nan 8.370 nan 0.000 0.460 198 L N 0.709 121.922 121.223 -0.016 0.000 2.046 198 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 198 L C 2.320 179.174 176.870 -0.027 0.000 1.077 198 L CA 1.210 56.031 54.840 -0.032 0.000 0.747 198 L CB -0.352 41.677 42.059 -0.049 0.000 0.896 198 L HN 0.037 nan 8.230 nan 0.000 0.432 199 E N -0.187 120.001 120.200 -0.019 0.000 2.110 199 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 199 E C 2.335 178.928 176.600 -0.011 0.000 0.988 199 E CA 1.012 57.403 56.400 -0.015 0.000 0.804 199 E CB -0.029 29.665 29.700 -0.011 0.000 0.745 199 E HN 0.441 nan 8.360 nan 0.000 0.458 200 R N 0.437 120.933 120.500 -0.007 0.000 2.075 200 R HA -0.053 4.286 4.340 -0.000 0.000 0.232 200 R C 2.461 178.753 176.300 -0.012 0.000 1.126 200 R CA 0.915 57.013 56.100 -0.003 0.000 0.963 200 R CB -0.315 29.987 30.300 0.004 0.000 0.858 200 R HN 0.155 nan 8.270 nan 0.000 0.435 201 L N 0.131 121.343 121.223 -0.018 0.000 2.201 201 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 201 L C 2.226 179.074 176.870 -0.035 0.000 1.105 201 L CA 1.103 55.924 54.840 -0.032 0.000 0.775 201 L CB -0.532 41.511 42.059 -0.027 0.000 0.913 201 L HN 0.232 nan 8.230 nan 0.000 0.440 202 T N -0.245 114.293 114.554 -0.027 0.000 2.701 202 T HA -0.222 4.128 4.350 -0.000 0.000 0.263 202 T C 1.844 176.537 174.700 -0.012 0.000 1.040 202 T CA 1.721 63.807 62.100 -0.023 0.000 1.147 202 T CB -0.200 68.655 68.868 -0.022 0.000 0.865 202 T HN 0.535 nan 8.240 nan 0.000 0.426 203 Q N 1.020 120.816 119.800 -0.006 0.000 2.167 203 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 203 Q C 1.868 177.879 176.000 0.018 0.000 0.970 203 Q CA 1.234 57.042 55.803 0.008 0.000 0.855 203 Q CB -0.341 28.402 28.738 0.010 0.000 0.911 203 Q HN 0.532 nan 8.270 nan 0.000 0.438 204 E N 0.611 120.808 120.200 -0.006 0.000 2.152 204 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 204 E C 2.047 178.613 176.600 -0.056 0.000 0.983 204 E CA 0.714 57.097 56.400 -0.028 0.000 0.818 204 E CB 0.077 29.719 29.700 -0.096 0.000 0.758 204 E HN 0.178 nan 8.360 nan 0.000 0.467 205 R N 1.458 121.930 120.500 -0.046 0.000 2.075 205 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 205 R C 1.943 178.270 176.300 0.045 0.000 1.126 205 R CA 1.231 57.317 56.100 -0.024 0.000 0.963 205 R CB -0.488 29.798 30.300 -0.023 0.000 0.858 205 R HN 0.138 nan 8.270 nan 0.000 0.435 206 I N 0.427 121.021 120.570 0.041 0.000 2.286 206 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 206 I C 2.289 178.452 176.117 0.076 0.000 1.115 206 I CA 1.281 62.610 61.300 0.048 0.000 1.392 206 I CB -0.508 37.510 38.000 0.030 0.000 1.065 206 I HN 0.270 nan 8.210 nan 0.000 0.418 207 A N 0.084 122.973 122.820 0.115 0.000 1.902 207 A HA -0.189 4.130 4.320 -0.000 0.000 0.217 207 A C 1.206 178.874 177.584 0.141 0.000 1.181 207 A CA 1.341 53.456 52.037 0.130 0.000 0.623 207 A CB -0.893 18.212 19.000 0.176 0.000 0.818 207 A HN 0.439 nan 8.150 nan 0.000 0.443 208 H N -0.648 118.427 119.070 0.008 0.000 2.966 208 H HA 0.426 4.982 4.556 -0.000 0.000 0.217 208 H C 0.513 175.846 175.328 0.008 0.000 1.906 208 H CA 0.751 56.804 56.048 0.009 0.000 1.351 208 H CB -0.118 29.651 29.762 0.011 0.000 1.722 208 H HN 0.679 nan 8.280 nan 0.000 0.562 209 Q N 0.291 120.139 119.800 0.079 0.000 1.469 209 Q HA -0.005 4.335 4.340 -0.000 0.000 0.142 209 Q C -0.024 175.991 176.000 0.026 0.000 0.735 209 Q CA -0.263 55.571 55.803 0.051 0.000 0.682 209 Q CB 0.428 29.199 28.738 0.054 0.000 1.162 209 Q HN 0.408 nan 8.270 nan 0.000 0.341 210 R N 0.000 120.509 120.500 0.016 0.000 2.786 210 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 210 R CA 0.000 56.103 56.100 0.006 0.000 0.921 210 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535