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 1vcb_1_L DATA FIRST_RESID 63 DATA SEQUENCE LRSVNSREPS QVIFCNRSPR VVLPVWLNFD GEPQPYPTLP PGTGRRIHSY DATA SEQUENCE RGHLWLFRDA GTHDGLLVNQ TELFVPSLNV DGQPIFANIT LPVYTLKERC DATA SEQUENCE LQVVRSLVKP ENYRRLDIVR SLYEDLEDHP NVQKDLERLT QE 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 63 L HA 0.000 nan 4.340 nan 0.000 0.249 63 L C 0.000 176.804 176.870 -0.110 0.000 1.165 63 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 63 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 64 R N -0.780 119.652 120.500 -0.114 0.000 2.817 64 R HA 0.861 5.201 4.340 0.000 0.000 0.268 64 R C -0.928 175.269 176.300 -0.171 0.000 1.027 64 R CA -0.857 55.132 56.100 -0.185 0.000 0.928 64 R CB 1.421 31.639 30.300 -0.137 0.000 1.228 64 R HN 0.114 nan 8.270 nan 0.000 0.469 65 S N 0.667 116.187 115.700 -0.301 0.000 2.548 65 S HA 0.211 4.681 4.470 0.000 0.000 0.277 65 S C 0.121 174.757 174.600 0.060 0.000 1.315 65 S CA -0.757 57.303 58.200 -0.232 0.000 1.050 65 S CB 1.221 64.024 63.200 -0.660 0.000 0.918 65 S HN 0.320 nan 8.310 nan 0.000 0.497 66 V N 3.817 123.827 119.914 0.161 0.000 2.686 66 V HA 0.141 4.261 4.120 0.000 0.000 0.295 66 V C 0.746 177.065 176.094 0.375 0.000 1.055 66 V CA -0.602 61.828 62.300 0.217 0.000 1.050 66 V CB 0.745 32.666 31.823 0.164 0.000 0.984 66 V HN 0.775 nan 8.190 nan 0.000 0.482 67 N N 3.442 122.262 118.700 0.201 0.000 2.868 67 N HA 0.115 4.855 4.740 0.000 0.000 0.252 67 N C -0.324 175.215 175.510 0.049 0.000 1.130 67 N CA -0.072 53.008 53.050 0.050 0.000 1.026 67 N CB 0.579 38.704 38.487 -0.603 0.000 1.335 67 N HN 0.804 nan 8.380 nan 0.000 0.516 68 S N 2.202 118.004 115.700 0.171 0.000 2.530 68 S HA 0.419 4.889 4.470 0.000 0.000 0.322 68 S C 0.488 175.145 174.600 0.096 0.000 1.085 68 S CA -0.894 57.372 58.200 0.109 0.000 1.096 68 S CB 1.394 64.680 63.200 0.144 0.000 0.988 68 S HN 0.281 nan 8.310 nan 0.000 0.466 69 R N 1.626 122.145 120.500 0.033 0.000 2.514 69 R HA 0.123 4.463 4.340 0.000 0.000 0.216 69 R C -0.185 176.249 176.300 0.224 0.000 1.295 69 R CA 0.179 56.291 56.100 0.020 0.000 1.246 69 R CB -0.786 29.511 30.300 -0.006 0.000 1.057 69 R HN 0.722 nan 8.270 nan 0.000 0.490 70 E N 1.521 121.871 120.200 0.249 0.000 2.070 70 E HA 0.114 4.464 4.350 0.000 0.000 0.282 70 E C -2.266 174.481 176.600 0.244 0.000 1.104 70 E CA -2.058 54.471 56.400 0.216 0.000 0.876 70 E CB 0.570 30.351 29.700 0.134 0.000 1.055 70 E HN 0.027 nan 8.360 nan 0.000 0.401 71 P HA -0.045 nan 4.420 nan 0.000 0.266 71 P C -0.720 176.484 177.300 -0.160 0.000 1.195 71 P CA 0.130 63.099 63.100 -0.218 0.000 0.768 71 P CB 0.747 32.354 31.700 -0.155 0.000 0.838 72 S N 1.819 117.365 115.700 -0.257 0.000 2.736 72 S HA 0.223 4.693 4.470 0.000 0.000 0.285 72 S C -1.125 173.370 174.600 -0.175 0.000 1.163 72 S CA -0.623 57.497 58.200 -0.134 0.000 1.025 72 S CB 0.416 63.577 63.200 -0.065 0.000 1.030 72 S HN 0.366 nan 8.310 nan 0.000 0.486 73 Q N 3.609 123.322 119.800 -0.145 0.000 2.279 73 Q HA 0.619 4.959 4.340 0.000 0.000 0.256 73 Q C -1.061 174.821 176.000 -0.196 0.000 0.937 73 Q CA -0.382 55.286 55.803 -0.224 0.000 0.933 73 Q CB 1.061 29.682 28.738 -0.194 0.000 1.189 73 Q HN 0.591 nan 8.270 nan 0.000 0.417 74 V N 4.597 124.333 119.914 -0.298 0.000 3.001 74 V HA 0.561 4.681 4.120 0.000 0.000 0.314 74 V C -0.610 175.199 176.094 -0.474 0.000 1.099 74 V CA -0.956 61.184 62.300 -0.267 0.000 0.989 74 V CB 2.176 33.910 31.823 -0.148 0.000 1.040 74 V HN 0.770 nan 8.190 nan 0.000 0.434 75 I N 2.034 122.309 120.570 -0.493 0.000 2.468 75 I HA 0.483 4.653 4.170 0.000 0.000 0.285 75 I C -1.474 174.323 176.117 -0.532 0.000 1.039 75 I CA -0.452 60.473 61.300 -0.625 0.000 1.074 75 I CB 1.192 38.727 38.000 -0.776 0.000 1.228 75 I HN 0.444 nan 8.210 nan 0.000 0.436 76 F N 7.188 126.817 119.950 -0.534 0.000 2.462 76 F HA 0.229 4.757 4.527 0.000 0.000 0.354 76 F C 0.502 176.052 175.800 -0.418 0.000 1.192 76 F CA -0.905 56.797 58.000 -0.496 0.000 1.173 76 F CB 0.306 39.108 39.000 -0.329 0.000 1.402 76 F HN 0.367 nan 8.300 nan 0.000 0.595 77 C N 4.597 123.739 119.300 -0.263 0.000 2.303 77 C HA 0.262 4.723 4.460 0.000 0.000 0.341 77 C C 0.777 175.691 174.990 -0.127 0.000 1.244 77 C CA -0.731 58.214 59.018 -0.122 0.000 1.765 77 C CB -0.969 26.830 27.740 0.099 0.000 2.379 77 C HN 0.685 nan 8.230 nan 0.000 0.530 78 N N 4.144 122.788 118.700 -0.094 0.000 2.663 78 N HA 0.171 4.911 4.740 0.000 0.000 0.250 78 N C 0.192 175.666 175.510 -0.060 0.000 1.129 78 N CA 0.108 53.099 53.050 -0.098 0.000 0.995 78 N CB 0.080 38.530 38.487 -0.061 0.000 1.324 78 N HN 0.618 nan 8.380 nan 0.000 0.512 79 R N 1.772 122.230 120.500 -0.069 0.000 4.231 79 R HA 0.187 4.527 4.340 0.000 0.000 0.250 79 R C -0.424 175.847 176.300 -0.048 0.000 1.600 79 R CA -0.339 55.733 56.100 -0.046 0.000 1.523 79 R CB -0.341 29.933 30.300 -0.044 0.000 1.422 79 R HN 0.555 nan 8.270 nan 0.000 0.759 80 S N -0.881 114.797 115.700 -0.037 0.000 2.550 80 S HA 0.372 4.842 4.470 0.000 0.000 0.270 80 S C -2.404 172.191 174.600 -0.008 0.000 1.145 80 S CA -1.227 56.958 58.200 -0.026 0.000 0.852 80 S CB 2.438 65.620 63.200 -0.029 0.000 1.119 80 S HN 0.048 nan 8.310 nan 0.000 0.465 81 P HA 0.065 nan 4.420 nan 0.000 0.242 81 P C -0.293 177.018 177.300 0.019 0.000 1.197 81 P CA 0.289 63.396 63.100 0.012 0.000 0.765 81 P CB 0.044 31.755 31.700 0.018 0.000 0.936 82 R N -0.091 120.422 120.500 0.022 0.000 2.643 82 R HA 0.414 4.754 4.340 0.000 0.000 0.272 82 R C -0.246 176.068 176.300 0.022 0.000 0.995 82 R CA -1.234 54.882 56.100 0.027 0.000 1.032 82 R CB 0.364 30.690 30.300 0.044 0.000 1.126 82 R HN -0.171 nan 8.270 nan 0.000 0.505 83 V N 2.641 122.569 119.914 0.023 0.000 2.439 83 V HA 0.065 4.185 4.120 0.000 0.000 0.271 83 V C 0.392 176.507 176.094 0.035 0.000 1.040 83 V CA -0.258 62.058 62.300 0.026 0.000 1.002 83 V CB 1.035 32.871 31.823 0.022 0.000 1.000 83 V HN 0.345 nan 8.190 nan 0.000 0.477 84 V N 6.692 126.636 119.914 0.049 0.000 2.509 84 V HA 0.333 4.453 4.120 0.000 0.000 0.284 84 V C 0.071 176.234 176.094 0.115 0.000 1.047 84 V CA -0.532 61.815 62.300 0.079 0.000 0.952 84 V CB 1.767 33.632 31.823 0.069 0.000 0.988 84 V HN 0.624 nan 8.190 nan 0.000 0.469 85 L N 8.382 129.681 121.223 0.127 0.000 2.301 85 L HA 0.547 4.887 4.340 0.000 0.000 0.278 85 L C -2.400 174.575 176.870 0.174 0.000 1.022 85 L CA -1.751 53.176 54.840 0.144 0.000 0.854 85 L CB 1.925 44.038 42.059 0.091 0.000 1.226 85 L HN 0.443 nan 8.230 nan 0.000 0.429 86 P HA 0.193 nan 4.420 nan 0.000 0.275 86 P C -1.056 176.366 177.300 0.203 0.000 1.228 86 P CA -0.272 62.863 63.100 0.058 0.000 0.786 86 P CB 2.041 33.849 31.700 0.180 0.000 0.927 87 V N 3.445 123.385 119.914 0.043 0.000 2.482 87 V HA 0.222 4.342 4.120 0.000 0.000 0.295 87 V C -0.617 175.440 176.094 -0.061 0.000 1.026 87 V CA -0.511 61.847 62.300 0.098 0.000 0.856 87 V CB 1.634 33.462 31.823 0.008 0.000 1.001 87 V HN 0.646 nan 8.190 nan 0.000 0.424 88 W N 6.654 127.657 121.300 -0.495 0.000 2.365 88 W HA 0.668 5.328 4.660 0.000 0.000 0.316 88 W C -0.846 175.318 176.519 -0.592 0.000 1.164 88 W CA -1.142 55.520 57.345 -1.137 0.000 1.204 88 W CB 0.951 29.445 29.460 -1.611 0.000 1.213 88 W HN 0.448 nan 8.180 nan 0.000 0.539 89 L N 7.215 127.758 121.223 -1.134 0.000 2.260 89 L HA 0.124 4.464 4.340 0.000 0.000 0.289 89 L C 1.111 177.030 176.870 -1.585 0.000 1.057 89 L CA -0.679 53.551 54.840 -1.016 0.000 0.811 89 L CB 0.180 41.893 42.059 -0.576 0.000 1.184 89 L HN 0.542 nan 8.230 nan 0.000 0.429 90 N N 1.587 119.463 118.700 -1.374 0.000 2.206 90 N HA -0.138 4.602 4.740 0.000 0.000 0.226 90 N C 0.752 175.716 175.510 -0.911 0.000 1.272 90 N CA 0.534 52.818 53.050 -1.276 0.000 0.863 90 N CB 0.463 38.574 38.487 -0.626 0.000 1.092 90 N HN 0.332 nan 8.380 nan 0.000 0.440 91 F N 0.134 119.819 119.950 -0.442 0.000 2.502 91 F HA -0.012 4.516 4.527 0.000 0.000 0.298 91 F C 1.759 177.437 175.800 -0.203 0.000 1.111 91 F CA 0.574 58.423 58.000 -0.251 0.000 1.445 91 F CB 0.055 38.986 39.000 -0.115 0.000 1.081 91 F HN 0.418 nan 8.300 nan 0.000 0.558 92 D N -0.910 119.436 120.400 -0.090 0.000 2.349 92 D HA 0.171 4.811 4.640 0.000 0.000 0.214 92 D C 2.077 178.292 176.300 -0.142 0.000 1.063 92 D CA 0.971 54.922 54.000 -0.082 0.000 0.847 92 D CB 0.302 41.063 40.800 -0.065 0.000 0.933 92 D HN 0.316 nan 8.370 nan 0.000 0.513 93 G N 1.024 109.683 108.800 -0.236 0.000 2.176 93 G HA2 -0.231 3.729 3.960 0.000 0.000 0.253 93 G HA3 -0.231 3.729 3.960 0.000 0.000 0.253 93 G C 0.173 174.920 174.900 -0.255 0.000 0.979 93 G CA -0.281 44.675 45.100 -0.239 0.000 0.641 93 G HN 0.175 nan 8.290 nan 0.000 0.530 94 E N 1.229 121.264 120.200 -0.275 0.000 2.313 94 E HA 0.355 4.705 4.350 0.000 0.000 0.276 94 E C -2.401 174.023 176.600 -0.292 0.000 1.031 94 E CA -1.901 54.360 56.400 -0.232 0.000 0.857 94 E CB 0.945 30.541 29.700 -0.173 0.000 1.040 94 E HN 0.161 nan 8.360 nan 0.000 0.408 95 P HA 0.044 nan 4.420 nan 0.000 0.271 95 P C -0.709 176.523 177.300 -0.113 0.000 1.226 95 P CA 0.264 63.260 63.100 -0.173 0.000 0.765 95 P CB 0.390 32.034 31.700 -0.093 0.000 0.835 96 Q N 5.461 125.211 119.800 -0.083 0.000 2.339 96 Q HA 0.328 4.668 4.340 0.000 0.000 0.268 96 Q C -2.459 173.710 176.000 0.281 0.000 1.027 96 Q CA -2.573 53.293 55.803 0.104 0.000 0.759 96 Q CB 1.536 30.411 28.738 0.229 0.000 1.244 96 Q HN 0.320 nan 8.270 nan 0.000 0.464 97 P HA 0.026 nan 4.420 nan 0.000 0.276 97 P C -1.264 176.200 177.300 0.273 0.000 1.243 97 P CA 0.108 63.363 63.100 0.258 0.000 0.768 97 P CB 0.592 32.383 31.700 0.151 0.000 0.856 98 Y N 3.622 124.080 120.300 0.262 0.000 2.545 98 Y HA 0.425 4.975 4.550 0.000 0.000 0.324 98 Y C -1.491 174.538 175.900 0.216 0.000 1.220 98 Y CA -2.319 55.956 58.100 0.293 0.000 1.290 98 Y CB -0.315 38.437 38.460 0.487 0.000 1.355 98 Y HN 0.318 nan 8.280 nan 0.000 0.516 99 P HA 0.038 nan 4.420 nan 0.000 0.266 99 P C -0.717 176.702 177.300 0.198 0.000 1.195 99 P CA -0.106 63.097 63.100 0.172 0.000 0.768 99 P CB 0.214 31.994 31.700 0.135 0.000 0.838 100 T N 1.062 115.700 114.554 0.140 0.000 2.919 100 T HA 0.310 4.660 4.350 0.000 0.000 0.302 100 T C 0.088 174.854 174.700 0.111 0.000 1.031 100 T CA -0.630 61.546 62.100 0.127 0.000 1.127 100 T CB 0.080 68.999 68.868 0.086 0.000 0.952 100 T HN 0.143 nan 8.240 nan 0.000 0.540 101 L N 4.699 125.988 121.223 0.110 0.000 2.264 101 L HA 0.388 4.728 4.340 0.000 0.000 0.289 101 L C -2.142 174.758 176.870 0.050 0.000 1.044 101 L CA -2.499 52.389 54.840 0.081 0.000 0.807 101 L CB 1.399 43.506 42.059 0.080 0.000 1.192 101 L HN 0.474 nan 8.230 nan 0.000 0.425 102 P HA 0.070 nan 4.420 nan 0.000 0.270 102 P C -1.993 175.317 177.300 0.017 0.000 1.223 102 P CA -0.952 62.163 63.100 0.026 0.000 0.785 102 P CB 0.193 31.907 31.700 0.022 0.000 0.923 103 P HA -0.216 nan 4.420 nan 0.000 0.219 103 P C 0.948 178.249 177.300 0.001 0.000 1.149 103 P CA 2.248 65.353 63.100 0.008 0.000 0.835 103 P CB -0.198 31.508 31.700 0.010 0.000 0.778 104 G N -3.321 105.480 108.800 0.002 0.000 3.815 104 G HA2 0.095 4.056 3.960 0.000 0.000 0.265 104 G HA3 0.095 4.056 3.960 0.000 0.000 0.265 104 G C 0.209 175.108 174.900 -0.002 0.000 1.026 104 G CA 0.205 45.303 45.100 -0.002 0.000 0.868 104 G HN 0.300 nan 8.290 nan 0.000 0.476 105 T N -1.421 113.133 114.554 0.000 0.000 2.816 105 T HA 0.640 4.990 4.350 0.000 0.000 0.282 105 T C 0.400 175.095 174.700 -0.008 0.000 0.993 105 T CA 0.007 62.107 62.100 0.000 0.000 0.994 105 T CB 2.183 71.055 68.868 0.007 0.000 1.025 105 T HN 0.531 nan 8.240 nan 0.000 0.529 106 G N 0.139 108.929 108.800 -0.016 0.000 2.659 106 G HA2 0.685 4.645 3.960 0.000 0.000 0.296 106 G HA3 0.685 4.645 3.960 0.000 0.000 0.296 106 G C -1.313 173.549 174.900 -0.063 0.000 1.369 106 G CA -1.390 43.683 45.100 -0.045 0.000 0.937 106 G HN 1.038 nan 8.290 nan 0.000 0.485 107 R N -0.118 120.318 120.500 -0.106 0.000 2.680 107 R HA 0.656 4.996 4.340 0.000 0.000 0.269 107 R C -1.127 175.005 176.300 -0.280 0.000 1.026 107 R CA -1.078 54.938 56.100 -0.141 0.000 0.889 107 R CB 1.808 32.060 30.300 -0.080 0.000 1.241 107 R HN 0.513 nan 8.270 nan 0.000 0.463 108 R N 2.459 122.791 120.500 -0.280 0.000 2.308 108 R HA 0.378 4.718 4.340 0.000 0.000 0.305 108 R C -0.625 175.388 176.300 -0.477 0.000 1.053 108 R CA -0.377 55.492 56.100 -0.386 0.000 0.957 108 R CB 0.736 30.859 30.300 -0.296 0.000 1.022 108 R HN 0.502 nan 8.270 nan 0.000 0.461 109 I N 3.596 123.769 120.570 -0.661 0.000 2.689 109 I HA 0.238 4.408 4.170 0.000 0.000 0.299 109 I C -0.546 175.176 176.117 -0.659 0.000 1.059 109 I CA -0.940 59.953 61.300 -0.679 0.000 1.055 109 I CB 1.850 39.165 38.000 -1.142 0.000 1.243 109 I HN 0.730 nan 8.210 nan 0.000 0.425 110 H N 2.442 121.345 119.070 -0.278 0.000 2.519 110 H HA 0.583 5.139 4.556 0.000 0.000 0.316 110 H C 0.096 175.248 175.328 -0.294 0.000 1.065 110 H CA 0.151 56.032 56.048 -0.278 0.000 1.264 110 H CB 1.651 31.281 29.762 -0.220 0.000 1.413 110 H HN 0.604 nan 8.280 nan 0.000 0.465 111 S N 2.546 118.067 115.700 -0.299 0.000 3.081 111 S HA 0.632 5.102 4.470 0.000 0.000 0.316 111 S C -1.716 172.491 174.600 -0.656 0.000 1.089 111 S CA -0.544 57.518 58.200 -0.230 0.000 0.897 111 S CB 0.787 64.060 63.200 0.121 0.000 1.358 111 S HN 0.466 nan 8.310 nan 0.000 0.678 112 Y N 0.378 120.502 120.300 -0.294 0.000 2.597 112 Y HA 0.527 5.078 4.550 0.000 0.000 0.340 112 Y C -0.006 175.821 175.900 -0.120 0.000 1.097 112 Y CA -1.020 56.916 58.100 -0.273 0.000 1.037 112 Y CB 0.957 39.149 38.460 -0.446 0.000 1.305 112 Y HN 0.544 nan 8.280 nan 0.000 0.463 113 R N 0.378 120.953 120.500 0.124 0.000 2.640 113 R HA 0.325 4.665 4.340 0.000 0.000 0.270 113 R C 1.004 177.434 176.300 0.217 0.000 1.024 113 R CA 1.453 57.629 56.100 0.127 0.000 1.085 113 R CB -0.151 30.212 30.300 0.105 0.000 0.963 113 R HN 1.050 nan 8.270 nan 0.000 0.426 114 G N 0.748 109.665 108.800 0.194 0.000 2.225 114 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 114 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 114 G C 0.117 175.218 174.900 0.336 0.000 0.988 114 G CA -0.086 45.157 45.100 0.238 0.000 0.625 114 G HN 0.755 nan 8.290 nan 0.000 0.527 115 H N -0.620 118.575 119.070 0.208 0.000 2.679 115 H HA 0.474 5.030 4.556 0.000 0.000 0.369 115 H C -0.363 175.055 175.328 0.150 0.000 1.178 115 H CA -0.157 56.034 56.048 0.239 0.000 1.419 115 H CB 1.103 31.092 29.762 0.377 0.000 1.458 115 H HN 0.106 nan 8.280 nan 0.000 0.605 116 L N 2.201 123.471 121.223 0.079 0.000 2.333 116 L HA 0.218 4.559 4.340 0.000 0.000 0.280 116 L C -1.157 175.669 176.870 -0.073 0.000 1.004 116 L CA -0.050 54.802 54.840 0.021 0.000 0.820 116 L CB 0.954 42.963 42.059 -0.084 0.000 1.247 116 L HN 0.508 nan 8.230 nan 0.000 0.416 117 W N 5.163 126.545 121.300 0.136 0.000 2.706 117 W HA 0.827 5.487 4.660 0.000 0.000 0.346 117 W C -0.670 175.796 176.519 -0.088 0.000 1.071 117 W CA -0.627 56.737 57.345 0.033 0.000 1.206 117 W CB 1.694 31.259 29.460 0.174 0.000 1.413 117 W HN 0.321 nan 8.180 nan 0.000 0.542 118 L N 1.822 122.963 121.223 -0.137 0.000 2.472 118 L HA 0.705 5.045 4.340 0.000 0.000 0.260 118 L C -2.120 174.485 176.870 -0.441 0.000 0.963 118 L CA -0.726 54.049 54.840 -0.109 0.000 0.829 118 L CB 1.615 43.668 42.059 -0.011 0.000 1.348 118 L HN 0.379 nan 8.230 nan 0.000 0.408 119 F N 2.847 122.842 119.950 0.075 0.000 2.532 119 F HA 0.787 5.314 4.527 0.000 0.000 0.321 119 F C 0.054 175.883 175.800 0.049 0.000 1.089 119 F CA -0.629 57.388 58.000 0.029 0.000 0.926 119 F CB 1.910 40.862 39.000 -0.079 0.000 1.168 119 F HN 0.374 nan 8.300 nan 0.000 0.459 120 R N 0.310 120.932 120.500 0.203 0.000 2.817 120 R HA 0.244 4.584 4.340 0.000 0.000 0.268 120 R C -1.442 174.917 176.300 0.098 0.000 1.027 120 R CA -0.962 55.227 56.100 0.147 0.000 0.928 120 R CB 1.666 32.048 30.300 0.137 0.000 1.228 120 R HN 0.701 nan 8.270 nan 0.000 0.469 121 D N 0.882 121.317 120.400 0.059 0.000 2.383 121 D HA 0.090 4.730 4.640 0.000 0.000 0.252 121 D C 0.668 176.913 176.300 -0.092 0.000 1.166 121 D CA 0.181 54.187 54.000 0.010 0.000 0.879 121 D CB 1.391 42.198 40.800 0.013 0.000 1.164 121 D HN 0.537 nan 8.370 nan 0.000 0.462 122 A N 3.331 126.113 122.820 -0.063 0.000 2.121 122 A HA -0.011 4.309 4.320 0.000 0.000 0.218 122 A C 1.801 179.275 177.584 -0.185 0.000 1.154 122 A CA 1.464 53.438 52.037 -0.105 0.000 0.679 122 A CB -0.086 18.905 19.000 -0.015 0.000 0.795 122 A HN 0.669 nan 8.150 nan 0.000 0.458 123 G N -1.842 106.872 108.800 -0.143 0.000 2.833 123 G HA2 0.210 4.170 3.960 0.000 0.000 0.210 123 G HA3 0.210 4.170 3.960 0.000 0.000 0.210 123 G C 1.108 175.953 174.900 -0.091 0.000 1.139 123 G CA 1.412 46.453 45.100 -0.098 0.000 0.771 123 G HN 0.780 nan 8.290 nan 0.000 0.535 124 T N -4.334 110.135 114.554 -0.141 0.000 3.186 124 T HA 0.162 4.512 4.350 0.000 0.000 0.292 124 T C 0.833 175.595 174.700 0.103 0.000 0.915 124 T CA 0.506 62.627 62.100 0.036 0.000 0.902 124 T CB -0.166 68.717 68.868 0.025 0.000 1.192 124 T HN 0.323 nan 8.240 nan 0.000 0.563 125 H N 1.175 120.287 119.070 0.070 0.000 3.047 125 H HA -0.099 4.457 4.556 0.000 0.000 0.263 125 H C -0.557 174.811 175.328 0.067 0.000 1.168 125 H CA 0.833 56.925 56.048 0.072 0.000 1.152 125 H CB -2.245 27.561 29.762 0.074 0.000 1.278 125 H HN 0.482 nan 8.280 nan 0.000 0.339 126 D N 0.655 121.111 120.400 0.093 0.000 2.472 126 D HA 0.249 4.889 4.640 0.000 0.000 0.237 126 D C 1.412 177.810 176.300 0.163 0.000 1.141 126 D CA 1.208 55.253 54.000 0.075 0.000 0.875 126 D CB 0.659 41.457 40.800 -0.003 0.000 1.192 126 D HN 0.484 nan 8.370 nan 0.000 0.450 127 G N 0.860 109.784 108.800 0.207 0.000 2.527 127 G HA2 0.485 4.445 3.960 0.000 0.000 0.248 127 G HA3 0.485 4.445 3.960 0.000 0.000 0.248 127 G C -0.284 174.752 174.900 0.226 0.000 1.231 127 G CA -0.377 44.848 45.100 0.208 0.000 0.838 127 G HN 0.375 nan 8.290 nan 0.000 0.570 128 L N -0.087 121.234 121.223 0.163 0.000 2.327 128 L HA 0.538 4.878 4.340 0.000 0.000 0.258 128 L C -0.222 176.694 176.870 0.077 0.000 1.024 128 L CA -0.942 53.958 54.840 0.100 0.000 0.825 128 L CB 2.137 44.255 42.059 0.099 0.000 1.386 128 L HN 0.272 nan 8.230 nan 0.000 0.417 129 L N 1.218 122.444 121.223 0.005 0.000 2.344 129 L HA 0.674 5.014 4.340 0.000 0.000 0.272 129 L C -0.675 176.164 176.870 -0.052 0.000 1.035 129 L CA -0.885 53.956 54.840 0.003 0.000 0.807 129 L CB 2.104 44.144 42.059 -0.031 0.000 1.237 129 L HN 0.249 nan 8.230 nan 0.000 0.442 130 V N 2.653 122.556 119.914 -0.019 0.000 2.524 130 V HA 0.358 4.478 4.120 0.000 0.000 0.297 130 V C -0.579 175.502 176.094 -0.022 0.000 1.035 130 V CA -0.414 61.805 62.300 -0.135 0.000 0.867 130 V CB 1.210 32.962 31.823 -0.119 0.000 1.004 130 V HN 0.923 nan 8.190 nan 0.000 0.426 131 N N 5.490 124.152 118.700 -0.064 0.000 2.716 131 N HA -0.195 4.545 4.740 0.000 0.000 0.250 131 N C 0.779 176.307 175.510 0.030 0.000 1.033 131 N CA 1.360 54.413 53.050 0.006 0.000 0.727 131 N CB -0.671 37.864 38.487 0.080 0.000 0.950 131 N HN 0.927 nan 8.380 nan 0.000 0.541 132 Q N -5.888 113.914 119.800 0.004 0.000 2.963 132 Q HA -0.261 4.079 4.340 0.000 0.000 0.171 132 Q C 0.923 176.942 176.000 0.033 0.000 1.703 132 Q CA 2.634 58.443 55.803 0.010 0.000 1.023 132 Q CB -2.031 26.716 28.738 0.015 0.000 0.933 132 Q HN 0.831 nan 8.270 nan 0.000 0.964 133 T N -0.356 114.237 114.554 0.066 0.000 2.867 133 T HA 0.455 4.805 4.350 0.000 0.000 0.286 133 T C 1.016 175.777 174.700 0.102 0.000 1.022 133 T CA 0.533 62.684 62.100 0.083 0.000 0.933 133 T CB 0.504 69.436 68.868 0.106 0.000 1.280 133 T HN 0.036 nan 8.240 nan 0.000 0.566 134 E N -1.284 118.982 120.200 0.110 0.000 2.140 134 E HA 0.234 4.584 4.350 0.000 0.000 0.191 134 E C -0.156 176.550 176.600 0.176 0.000 0.973 134 E CA 0.393 56.867 56.400 0.123 0.000 0.829 134 E CB 0.033 29.788 29.700 0.092 0.000 0.781 134 E HN 0.551 nan 8.360 nan 0.000 0.466 135 L N 0.601 121.935 121.223 0.185 0.000 2.362 135 L HA 0.408 4.748 4.340 0.000 0.000 0.271 135 L C -0.986 176.080 176.870 0.327 0.000 1.002 135 L CA -1.158 53.822 54.840 0.234 0.000 0.818 135 L CB 1.717 43.861 42.059 0.142 0.000 1.298 135 L HN -0.016 nan 8.230 nan 0.000 0.420 136 F N 3.357 123.479 119.950 0.286 0.000 2.427 136 F HA 0.622 5.149 4.527 0.000 0.000 0.346 136 F C -0.720 175.291 175.800 0.352 0.000 1.120 136 F CA -0.764 57.423 58.000 0.311 0.000 1.033 136 F CB 1.416 40.660 39.000 0.407 0.000 1.126 136 F HN 0.019 nan 8.300 nan 0.000 0.462 137 V N 7.818 127.448 119.914 -0.474 0.000 2.326 137 V HA 0.341 4.461 4.120 0.000 0.000 0.281 137 V C -2.249 173.470 176.094 -0.625 0.000 1.015 137 V CA -1.980 60.110 62.300 -0.349 0.000 0.823 137 V CB 1.097 32.868 31.823 -0.086 0.000 1.009 137 V HN 0.664 nan 8.190 nan 0.000 0.436 138 P HA 0.112 nan 4.420 nan 0.000 0.262 138 P C 0.080 177.327 177.300 -0.088 0.000 1.182 138 P CA 0.575 63.511 63.100 -0.273 0.000 0.761 138 P CB 0.501 32.206 31.700 0.009 0.000 0.795 139 S N 3.243 118.928 115.700 -0.026 0.000 2.776 139 S HA 0.442 4.912 4.470 0.000 0.000 0.306 139 S C -0.131 174.489 174.600 0.033 0.000 1.114 139 S CA -0.968 57.242 58.200 0.016 0.000 0.973 139 S CB 0.099 63.316 63.200 0.029 0.000 1.250 139 S HN 0.277 nan 8.310 nan 0.000 0.549 140 L N 2.892 124.137 121.223 0.036 0.000 2.791 140 L HA 0.082 4.422 4.340 0.000 0.000 0.276 140 L C 1.340 178.228 176.870 0.032 0.000 1.136 140 L CA 0.363 55.223 54.840 0.033 0.000 1.008 140 L CB -1.451 40.628 42.059 0.033 0.000 1.348 140 L HN 0.807 nan 8.230 nan 0.000 0.476 141 N N 3.346 122.058 118.700 0.022 0.000 2.093 141 N HA -0.103 4.637 4.740 0.000 0.000 0.191 141 N C 0.034 175.553 175.510 0.015 0.000 1.062 141 N CA 0.926 53.985 53.050 0.015 0.000 0.854 141 N CB 0.099 38.581 38.487 -0.009 0.000 1.043 141 N HN 0.386 nan 8.380 nan 0.000 0.438 142 V N 3.512 123.432 119.914 0.009 0.000 2.832 142 V HA -0.140 3.981 4.120 0.000 0.000 0.284 142 V C -0.526 175.577 176.094 0.014 0.000 0.997 142 V CA 1.372 63.678 62.300 0.010 0.000 1.196 142 V CB -1.354 30.475 31.823 0.011 0.000 0.832 142 V HN 0.713 nan 8.190 nan 0.000 0.453 143 D N 3.495 123.903 120.400 0.013 0.000 3.351 143 D HA 0.025 4.666 4.640 0.000 0.000 0.108 143 D C 0.229 176.540 176.300 0.017 0.000 0.777 143 D CA 0.435 54.444 54.000 0.015 0.000 1.872 143 D CB -1.083 39.727 40.800 0.016 0.000 0.405 143 D HN 1.383 nan 8.370 nan 0.000 0.834 144 G N 1.090 109.899 108.800 0.015 0.000 2.176 144 G HA2 -0.398 3.563 3.960 0.000 0.000 0.232 144 G HA3 -0.398 3.563 3.960 0.000 0.000 0.232 144 G C 0.972 175.886 174.900 0.024 0.000 0.986 144 G CA 1.182 46.294 45.100 0.019 0.000 0.643 144 G HN 0.710 nan 8.290 nan 0.000 0.522 145 Q N -0.396 119.414 119.800 0.018 0.000 2.525 145 Q HA -0.260 4.081 4.340 0.000 0.000 0.429 145 Q C -1.544 174.464 176.000 0.012 0.000 1.198 145 Q CA 2.450 58.259 55.803 0.010 0.000 0.960 145 Q CB -2.685 26.051 28.738 -0.004 0.000 1.570 145 Q HN 0.624 nan 8.270 nan 0.000 1.009 146 P HA 0.003 nan 4.420 nan 0.000 0.260 146 P C -0.546 176.793 177.300 0.066 0.000 1.185 146 P CA 0.735 63.831 63.100 -0.006 0.000 0.763 146 P CB 0.158 31.842 31.700 -0.026 0.000 0.776 147 I N 4.793 125.396 120.570 0.056 0.000 2.395 147 I HA 0.212 4.383 4.170 0.000 0.000 0.289 147 I C 0.808 176.987 176.117 0.104 0.000 1.023 147 I CA -0.638 60.755 61.300 0.155 0.000 1.350 147 I CB -0.443 37.699 38.000 0.237 0.000 1.409 147 I HN 0.254 nan 8.210 nan 0.000 0.507 148 F N 4.412 124.365 119.950 0.006 0.000 2.410 148 F HA 0.476 5.003 4.527 0.000 0.000 0.348 148 F C 0.569 176.231 175.800 -0.230 0.000 1.106 148 F CA -0.328 57.616 58.000 -0.093 0.000 1.163 148 F CB 1.364 40.317 39.000 -0.078 0.000 1.129 148 F HN 0.534 nan 8.300 nan 0.000 0.516 149 A N 5.405 127.968 122.820 -0.429 0.000 2.508 149 A HA 0.375 4.696 4.320 0.000 0.000 0.336 149 A C -0.693 176.613 177.584 -0.464 0.000 1.360 149 A CA -0.818 50.786 52.037 -0.722 0.000 0.841 149 A CB -0.239 18.075 19.000 -1.144 0.000 1.136 149 A HN 0.663 nan 8.150 nan 0.000 0.489 150 N N 2.373 120.928 118.700 -0.240 0.000 2.401 150 N HA 0.247 4.987 4.740 0.000 0.000 0.255 150 N C -0.667 174.673 175.510 -0.283 0.000 1.110 150 N CA 0.292 53.246 53.050 -0.160 0.000 0.949 150 N CB 1.174 39.635 38.487 -0.043 0.000 1.110 150 N HN 0.564 nan 8.380 nan 0.000 0.490 151 I N 1.906 122.273 120.570 -0.338 0.000 2.304 151 I HA 0.162 4.332 4.170 0.000 0.000 0.291 151 I C 0.735 176.739 176.117 -0.190 0.000 1.018 151 I CA -0.323 60.759 61.300 -0.362 0.000 1.260 151 I CB 0.915 38.618 38.000 -0.495 0.000 1.390 151 I HN 0.392 nan 8.210 nan 0.000 0.475 152 T N 3.891 118.359 114.554 -0.143 0.000 2.906 152 T HA 0.633 4.983 4.350 0.000 0.000 0.295 152 T C -0.370 174.272 174.700 -0.097 0.000 1.075 152 T CA -0.964 61.075 62.100 -0.101 0.000 1.005 152 T CB 1.366 70.179 68.868 -0.091 0.000 1.136 152 T HN 0.265 nan 8.240 nan 0.000 0.498 153 L N 2.944 124.107 121.223 -0.101 0.000 2.439 153 L HA 0.419 4.759 4.340 0.000 0.000 0.269 153 L C -1.525 175.190 176.870 -0.258 0.000 1.179 153 L CA -1.715 53.026 54.840 -0.165 0.000 0.828 153 L CB 0.453 42.423 42.059 -0.148 0.000 1.106 153 L HN 0.599 nan 8.230 nan 0.000 0.467 154 P HA 0.160 nan 4.420 nan 0.000 0.284 154 P C -0.896 176.129 177.300 -0.458 0.000 1.292 154 P CA -0.493 62.382 63.100 -0.375 0.000 0.800 154 P CB 1.352 32.841 31.700 -0.352 0.000 1.188 155 V N 1.456 121.212 119.914 -0.264 0.000 2.313 155 V HA 0.067 4.187 4.120 0.000 0.000 0.252 155 V C 0.165 176.176 176.094 -0.138 0.000 1.112 155 V CA -0.188 62.004 62.300 -0.179 0.000 0.984 155 V CB -2.022 29.752 31.823 -0.081 0.000 1.157 155 V HN 0.314 nan 8.190 nan 0.000 0.493 156 Y N 2.613 122.913 120.300 -0.000 0.000 2.607 156 Y HA 0.179 4.729 4.550 0.000 0.000 0.348 156 Y C 1.616 177.514 175.900 -0.004 0.000 1.261 156 Y CA -0.028 58.072 58.100 -0.001 0.000 1.480 156 Y CB 0.160 38.618 38.460 -0.003 0.000 1.358 156 Y HN 0.680 nan 8.280 nan 0.000 0.630 157 T N -0.548 114.113 114.554 0.180 0.000 2.868 157 T HA 0.185 4.535 4.350 0.000 0.000 0.292 157 T C 0.992 175.738 174.700 0.078 0.000 1.028 157 T CA -0.812 61.341 62.100 0.089 0.000 1.059 157 T CB 0.805 69.709 68.868 0.059 0.000 0.991 157 T HN 0.600 nan 8.240 nan 0.000 0.531 158 L N 0.797 122.046 121.223 0.043 0.000 2.083 158 L HA 0.074 4.414 4.340 0.000 0.000 0.209 158 L C 2.591 179.463 176.870 0.004 0.000 1.083 158 L CA 1.838 56.693 54.840 0.025 0.000 0.752 158 L CB -0.920 41.146 42.059 0.013 0.000 0.899 158 L HN 0.914 nan 8.230 nan 0.000 0.433 159 K N -0.605 119.794 120.400 -0.002 0.000 2.002 159 K HA -0.268 4.053 4.320 0.000 0.000 0.209 159 K C 2.143 178.718 176.600 -0.040 0.000 1.048 159 K CA 1.721 57.994 56.287 -0.024 0.000 0.930 159 K CB -0.196 32.291 32.500 -0.020 0.000 0.714 159 K HN 0.268 nan 8.250 nan 0.000 0.438 160 E N 0.840 121.023 120.200 -0.028 0.000 2.085 160 E HA -0.214 4.136 4.350 0.000 0.000 0.194 160 E C 1.991 178.514 176.600 -0.130 0.000 0.994 160 E CA 1.375 57.731 56.400 -0.073 0.000 0.801 160 E CB -0.156 29.522 29.700 -0.037 0.000 0.743 160 E HN 0.178 nan 8.360 nan 0.000 0.453 161 R N -0.294 120.169 120.500 -0.062 0.000 2.091 161 R HA -0.079 4.261 4.340 0.000 0.000 0.238 161 R C 2.319 178.572 176.300 -0.078 0.000 1.136 161 R CA 1.861 57.922 56.100 -0.064 0.000 0.959 161 R CB -1.069 29.250 30.300 0.033 0.000 0.856 161 R HN 0.342 nan 8.270 nan 0.000 0.437 162 C N -0.196 119.066 119.300 -0.063 0.000 2.446 162 C HA 0.041 4.501 4.460 0.000 0.000 0.277 162 C C 2.556 177.486 174.990 -0.100 0.000 1.275 162 C CA 0.425 59.402 59.018 -0.068 0.000 1.727 162 C CB -1.058 26.648 27.740 -0.057 0.000 2.010 162 C HN 0.476 nan 8.230 nan 0.000 0.486 163 L N 0.463 121.613 121.223 -0.121 0.000 2.079 163 L HA -0.250 4.090 4.340 0.000 0.000 0.210 163 L C 2.778 179.543 176.870 -0.175 0.000 1.081 163 L CA 1.572 56.316 54.840 -0.160 0.000 0.752 163 L CB -0.730 41.233 42.059 -0.160 0.000 0.896 163 L HN 0.473 nan 8.230 nan 0.000 0.433 164 Q N -0.728 118.968 119.800 -0.174 0.000 2.084 164 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 164 Q C 2.352 178.286 176.000 -0.110 0.000 0.978 164 Q CA 1.582 57.285 55.803 -0.168 0.000 0.844 164 Q CB -0.153 28.455 28.738 -0.215 0.000 0.898 164 Q HN 0.357 nan 8.270 nan 0.000 0.426 165 V N -0.003 119.858 119.914 -0.089 0.000 2.358 165 V HA -0.209 3.911 4.120 0.000 0.000 0.246 165 V C 2.195 178.259 176.094 -0.051 0.000 1.047 165 V CA 1.316 63.583 62.300 -0.055 0.000 1.035 165 V CB -0.430 31.368 31.823 -0.041 0.000 0.658 165 V HN 0.182 nan 8.190 nan 0.000 0.452 166 V N 0.008 119.874 119.914 -0.079 0.000 2.295 166 V HA -0.266 3.854 4.120 0.000 0.000 0.246 166 V C 2.592 178.643 176.094 -0.072 0.000 1.049 166 V CA 2.129 64.379 62.300 -0.083 0.000 1.024 166 V CB -0.815 30.929 31.823 -0.133 0.000 0.648 166 V HN 0.451 nan 8.190 nan 0.000 0.447 167 R N 1.047 121.476 120.500 -0.119 0.000 2.103 167 R HA -0.176 4.164 4.340 0.000 0.000 0.242 167 R C 2.486 178.831 176.300 0.075 0.000 1.142 167 R CA 1.829 57.915 56.100 -0.024 0.000 0.960 167 R CB -0.643 29.598 30.300 -0.099 0.000 0.858 167 R HN 0.696 nan 8.270 nan 0.000 0.439 168 S N -0.025 115.688 115.700 0.021 0.000 2.507 168 S HA -0.018 4.452 4.470 0.000 0.000 0.235 168 S C 1.726 176.355 174.600 0.048 0.000 0.988 168 S CA 0.736 58.958 58.200 0.037 0.000 0.944 168 S CB -0.053 63.154 63.200 0.010 0.000 0.762 168 S HN 0.248 nan 8.310 nan 0.000 0.526 169 L N 0.086 121.339 121.223 0.050 0.000 2.445 169 L HA 0.453 4.793 4.340 0.000 0.000 0.207 169 L C 0.841 177.762 176.870 0.084 0.000 1.053 169 L CA 0.043 54.915 54.840 0.052 0.000 0.841 169 L CB 0.334 42.411 42.059 0.030 0.000 1.074 169 L HN 0.280 nan 8.230 nan 0.000 0.479 170 V N 1.322 121.317 119.914 0.134 0.000 2.532 170 V HA 0.274 4.394 4.120 0.000 0.000 0.295 170 V C -0.156 176.100 176.094 0.269 0.000 1.041 170 V CA -0.786 61.635 62.300 0.201 0.000 0.926 170 V CB 1.571 33.542 31.823 0.246 0.000 0.992 170 V HN 0.129 nan 8.190 nan 0.000 0.457 171 K N 6.579 127.059 120.400 0.134 0.000 2.326 171 K HA 0.232 4.552 4.320 0.000 0.000 0.275 171 K C -1.865 174.623 176.600 -0.187 0.000 1.018 171 K CA -1.165 55.135 56.287 0.020 0.000 0.962 171 K CB 0.735 33.228 32.500 -0.011 0.000 0.953 171 K HN 0.472 nan 8.250 nan 0.000 0.475 172 P HA -0.260 nan 4.420 nan 0.000 0.217 172 P C 0.569 177.481 177.300 -0.646 0.000 1.148 172 P CA 1.390 63.923 63.100 -0.945 0.000 0.828 172 P CB 0.103 31.523 31.700 -0.467 0.000 0.783 173 E N -0.888 119.125 120.200 -0.312 0.000 2.418 173 E HA -0.108 4.242 4.350 0.000 0.000 0.197 173 E C 0.974 177.497 176.600 -0.129 0.000 1.026 173 E CA 0.865 57.154 56.400 -0.185 0.000 0.862 173 E CB -0.856 28.776 29.700 -0.113 0.000 0.799 173 E HN 0.421 nan 8.360 nan 0.000 0.518 174 N N -0.724 117.911 118.700 -0.108 0.000 2.187 174 N HA 0.053 4.793 4.740 0.000 0.000 0.212 174 N C 0.296 175.904 175.510 0.164 0.000 1.152 174 N CA -0.288 52.776 53.050 0.022 0.000 0.872 174 N CB 0.286 38.807 38.487 0.057 0.000 1.025 174 N HN 0.035 nan 8.380 nan 0.000 0.514 175 Y N 1.542 121.855 120.300 0.022 0.000 2.165 175 Y HA -0.039 4.511 4.550 0.000 0.000 0.286 175 Y C 2.174 178.099 175.900 0.041 0.000 1.155 175 Y CA 0.785 58.926 58.100 0.068 0.000 1.164 175 Y CB -0.229 38.279 38.460 0.080 0.000 0.978 175 Y HN 0.009 nan 8.280 nan 0.000 0.513 176 R N 0.596 121.090 120.500 -0.010 0.000 2.328 176 R HA -0.067 4.273 4.340 0.000 0.000 0.207 176 R C 1.626 177.903 176.300 -0.037 0.000 1.056 176 R CA 0.511 56.424 56.100 -0.312 0.000 1.016 176 R CB -0.296 29.814 30.300 -0.317 0.000 0.872 176 R HN 0.447 nan 8.270 nan 0.000 0.471 177 R N -0.191 120.362 120.500 0.087 0.000 2.334 177 R HA 0.232 4.573 4.340 0.000 0.000 0.216 177 R C 0.384 176.777 176.300 0.156 0.000 0.905 177 R CA -0.093 56.070 56.100 0.104 0.000 1.064 177 R CB 0.308 30.650 30.300 0.069 0.000 1.046 177 R HN 0.025 nan 8.270 nan 0.000 0.508 178 L N 1.270 122.640 121.223 0.244 0.000 2.397 178 L HA 0.079 4.419 4.340 0.000 0.000 0.271 178 L C 0.306 177.282 176.870 0.176 0.000 1.148 178 L CA -0.241 54.715 54.840 0.193 0.000 0.825 178 L CB 0.686 42.857 42.059 0.187 0.000 1.117 178 L HN -0.100 nan 8.230 nan 0.000 0.456 179 D N 3.975 124.416 120.400 0.069 0.000 2.713 179 D HA 0.311 4.951 4.640 0.000 0.000 0.229 179 D C -0.402 175.857 176.300 -0.068 0.000 1.136 179 D CA -0.081 53.934 54.000 0.025 0.000 1.010 179 D CB -0.198 40.614 40.800 0.019 0.000 1.084 179 D HN 0.329 nan 8.370 nan 0.000 0.495 180 I N -2.231 118.218 120.570 -0.201 0.000 3.145 180 I HA 0.537 4.707 4.170 0.000 0.000 0.313 180 I C -0.051 175.757 176.117 -0.515 0.000 1.122 180 I CA -1.433 59.667 61.300 -0.335 0.000 0.987 180 I CB 1.308 39.096 38.000 -0.354 0.000 1.236 180 I HN -0.330 nan 8.210 nan 0.000 0.453 181 V N 2.123 121.821 119.914 -0.359 0.000 3.209 181 V HA -0.031 4.089 4.120 0.000 0.000 0.305 181 V C 1.688 177.531 176.094 -0.418 0.000 1.127 181 V CA 0.219 62.352 62.300 -0.277 0.000 1.235 181 V CB 0.312 32.039 31.823 -0.159 0.000 0.987 181 V HN 0.867 nan 8.190 nan 0.000 0.499 182 R N 2.553 122.968 120.500 -0.142 0.000 2.096 182 R HA -0.114 4.226 4.340 0.000 0.000 0.235 182 R C 2.406 178.753 176.300 0.079 0.000 1.127 182 R CA 1.922 58.084 56.100 0.103 0.000 0.968 182 R CB -0.744 29.650 30.300 0.156 0.000 0.861 182 R HN 0.953 nan 8.270 nan 0.000 0.440 183 S N -0.437 115.260 115.700 -0.006 0.000 2.402 183 S HA -0.072 4.399 4.470 0.000 0.000 0.229 183 S C 1.927 176.522 174.600 -0.008 0.000 1.021 183 S CA 0.987 59.193 58.200 0.010 0.000 0.974 183 S CB -0.360 62.835 63.200 -0.008 0.000 0.800 183 S HN 0.366 nan 8.310 nan 0.000 0.484 184 L N -0.700 120.469 121.223 -0.090 0.000 2.291 184 L HA 0.052 4.392 4.340 0.000 0.000 0.214 184 L C 2.293 179.143 176.870 -0.032 0.000 1.120 184 L CA 0.777 55.556 54.840 -0.101 0.000 0.799 184 L CB -0.557 41.398 42.059 -0.173 0.000 0.925 184 L HN 0.250 nan 8.230 nan 0.000 0.446 185 Y N 0.561 120.857 120.300 -0.007 0.000 2.200 185 Y HA -0.229 4.321 4.550 0.000 0.000 0.290 185 Y C 2.583 178.511 175.900 0.047 0.000 1.137 185 Y CA 1.042 59.157 58.100 0.025 0.000 1.163 185 Y CB -0.409 38.080 38.460 0.049 0.000 0.988 185 Y HN 0.143 nan 8.280 nan 0.000 0.518 186 E N 0.085 120.414 120.200 0.214 0.000 2.051 186 E HA -0.167 4.183 4.350 0.000 0.000 0.192 186 E C 1.825 178.485 176.600 0.100 0.000 0.991 186 E CA 1.533 58.016 56.400 0.138 0.000 0.799 186 E CB -0.170 29.588 29.700 0.096 0.000 0.748 186 E HN 0.355 nan 8.360 nan 0.000 0.449 187 D N 0.029 120.461 120.400 0.054 0.000 2.182 187 D HA -0.160 4.480 4.640 0.000 0.000 0.201 187 D C 1.979 178.268 176.300 -0.018 0.000 0.986 187 D CA 0.744 54.750 54.000 0.011 0.000 0.847 187 D CB -0.063 40.723 40.800 -0.023 0.000 0.942 187 D HN 0.225 nan 8.370 nan 0.000 0.467 188 L N 0.708 121.911 121.223 -0.034 0.000 2.044 188 L HA -0.113 4.227 4.340 0.000 0.000 0.205 188 L C 2.231 179.144 176.870 0.071 0.000 1.075 188 L CA 1.069 55.813 54.840 -0.160 0.000 0.747 188 L CB -0.204 41.599 42.059 -0.426 0.000 0.903 188 L HN -0.052 nan 8.230 nan 0.000 0.435 189 E N -0.651 119.727 120.200 0.296 0.000 2.347 189 E HA -0.191 4.159 4.350 0.000 0.000 0.196 189 E C 0.276 177.117 176.600 0.401 0.000 1.008 189 E CA 0.386 57.062 56.400 0.460 0.000 0.852 189 E CB -0.069 29.810 29.700 0.298 0.000 0.783 189 E HN 0.271 nan 8.360 nan 0.000 0.505 190 D N 0.787 121.327 120.400 0.234 0.000 2.713 190 D HA 0.007 4.647 4.640 0.000 0.000 0.229 190 D C -0.685 175.715 176.300 0.168 0.000 1.136 190 D CA -0.208 53.896 54.000 0.174 0.000 1.010 190 D CB -0.365 40.488 40.800 0.089 0.000 1.084 190 D HN -0.004 nan 8.370 nan 0.000 0.495 191 H N 1.021 120.124 119.070 0.056 0.000 2.998 191 H HA 0.141 4.697 4.556 0.000 0.000 0.353 191 H C -1.826 173.522 175.328 0.033 0.000 1.099 191 H CA -0.986 55.093 56.048 0.052 0.000 1.393 191 H CB -0.230 29.569 29.762 0.061 0.000 1.343 191 H HN 0.294 nan 8.280 nan 0.000 0.609 192 P HA -0.001 nan 4.420 nan 0.000 0.267 192 P C -0.270 177.094 177.300 0.106 0.000 1.205 192 P CA 0.268 63.426 63.100 0.098 0.000 0.765 192 P CB 0.459 32.217 31.700 0.097 0.000 0.828 193 N N 2.639 121.375 118.700 0.062 0.000 2.371 193 N HA 0.106 4.846 4.740 0.000 0.000 0.291 193 N C 0.665 176.182 175.510 0.012 0.000 1.053 193 N CA -0.409 52.644 53.050 0.004 0.000 0.870 193 N CB 1.904 40.390 38.487 -0.001 0.000 1.503 193 N HN -0.112 nan 8.380 nan 0.000 0.485 194 V N 2.993 122.903 119.914 -0.006 0.000 2.358 194 V HA -0.178 3.942 4.120 0.000 0.000 0.246 194 V C 2.328 178.416 176.094 -0.011 0.000 1.047 194 V CA 1.598 63.905 62.300 0.012 0.000 1.035 194 V CB -0.475 31.360 31.823 0.019 0.000 0.658 194 V HN 0.664 nan 8.190 nan 0.000 0.452 195 Q N 0.506 120.288 119.800 -0.030 0.000 2.119 195 Q HA -0.175 4.165 4.340 0.000 0.000 0.201 195 Q C 2.112 178.098 176.000 -0.022 0.000 0.972 195 Q CA 1.651 57.433 55.803 -0.035 0.000 0.847 195 Q CB -0.278 28.434 28.738 -0.043 0.000 0.903 195 Q HN 0.480 nan 8.270 nan 0.000 0.433 196 K N 0.374 120.767 120.400 -0.013 0.000 2.057 196 K HA -0.112 4.208 4.320 0.000 0.000 0.207 196 K C 1.302 177.906 176.600 0.006 0.000 1.049 196 K CA 1.767 58.053 56.287 -0.002 0.000 0.931 196 K CB -0.306 32.198 32.500 0.007 0.000 0.714 196 K HN 0.254 nan 8.250 nan 0.000 0.440 197 D N 0.027 120.435 120.400 0.013 0.000 2.178 197 D HA -0.111 4.530 4.640 0.000 0.000 0.202 197 D C 1.837 178.144 176.300 0.011 0.000 0.974 197 D CA 0.784 54.797 54.000 0.022 0.000 0.841 197 D CB -0.018 40.805 40.800 0.038 0.000 0.953 197 D HN 0.182 nan 8.370 nan 0.000 0.478 198 L N 0.630 121.851 121.223 -0.004 0.000 2.027 198 L HA -0.129 4.211 4.340 0.000 0.000 0.206 198 L C 2.290 179.151 176.870 -0.016 0.000 1.074 198 L CA 1.126 55.956 54.840 -0.018 0.000 0.745 198 L CB -0.311 41.725 42.059 -0.040 0.000 0.898 198 L HN -0.019 nan 8.230 nan 0.000 0.433 199 E N -0.481 119.710 120.200 -0.015 0.000 2.160 199 E HA -0.206 4.145 4.350 0.000 0.000 0.195 199 E C 2.355 178.952 176.600 -0.004 0.000 0.991 199 E CA 0.756 57.149 56.400 -0.013 0.000 0.810 199 E CB 0.075 29.768 29.700 -0.012 0.000 0.742 199 E HN 0.314 nan 8.360 nan 0.000 0.466 200 R N 0.481 120.982 120.500 0.002 0.000 2.061 200 R HA -0.079 4.261 4.340 0.000 0.000 0.230 200 R C 2.524 178.830 176.300 0.009 0.000 1.140 200 R CA 0.900 57.005 56.100 0.009 0.000 0.940 200 R CB -0.947 29.363 30.300 0.016 0.000 0.839 200 R HN 0.239 nan 8.270 nan 0.000 0.429 201 L N 0.513 121.742 121.223 0.010 0.000 2.012 201 L HA -0.209 4.131 4.340 0.000 0.000 0.210 201 L C 2.510 179.383 176.870 0.005 0.000 1.073 201 L CA 1.804 56.652 54.840 0.012 0.000 0.748 201 L CB -0.904 41.163 42.059 0.013 0.000 0.891 201 L HN 0.241 nan 8.230 nan 0.000 0.431 202 T N -0.990 113.562 114.554 -0.003 0.000 2.652 202 T HA -0.275 4.076 4.350 0.000 0.000 0.267 202 T C 1.756 176.454 174.700 -0.003 0.000 1.039 202 T CA 1.678 63.774 62.100 -0.007 0.000 1.153 202 T CB -0.536 68.323 68.868 -0.015 0.000 0.863 202 T HN 0.535 nan 8.240 nan 0.000 0.428 203 Q N 1.398 121.197 119.800 -0.001 0.000 2.336 203 Q HA 0.511 4.851 4.340 0.000 0.000 0.231 203 Q C 0.365 176.368 176.000 0.005 0.000 0.900 203 Q CA 0.834 56.638 55.803 0.001 0.000 0.966 203 Q CB -1.549 27.190 28.738 0.001 0.000 1.219 203 Q HN 0.857 nan 8.270 nan 0.000 0.412 204 E N 0.000 120.203 120.200 0.006 0.000 2.725 204 E HA 0.000 4.350 4.350 0.000 0.000 0.291 204 E CA 0.000 56.405 56.400 0.009 0.000 0.976 204 E CB 0.000 29.707 29.700 0.012 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440