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 1ezv_1_D DATA FIRST_RESID 62 DATA SEQUENCE MTAAEHGLHA PAYAWSHNGP FETFDHASIR RGYQVYREVC AACHSLDRVA DATA SEQUENCE WRTLVGVSHT NEEVRNMAEE FEYDDEPDEQ GNPKKRPGKL SDYIPGPYPN DATA SEQUENCE EQAARAANQG ALPPDLSLIV KARHGGCDYI FSLLTGYPDE PPAGVALPPG DATA SEQUENCE SNYNPYFPGG SIAMARVLFD DMVEYEDGTP ATTSQMAKDV TTFLNWCAEP DATA SEQUENCE EHDERKRLGL KTVIILSSLY LLSIWVKKFK WAGIKTRKFV FNPPK 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 62 M HA 0.000 nan 4.480 nan 0.000 0.227 62 M C 0.000 176.232 176.300 -0.113 0.000 1.140 62 M CA 0.000 55.212 55.300 -0.146 0.000 0.988 62 M CB 0.000 32.283 32.600 -0.528 0.000 1.302 63 T N 0.854 115.332 114.554 -0.127 0.000 2.900 63 T HA 0.461 4.825 4.350 0.023 0.000 0.307 63 T C 1.043 175.736 174.700 -0.013 0.000 1.065 63 T CA 0.120 62.194 62.100 -0.043 0.000 1.105 63 T CB 1.157 70.003 68.868 -0.036 0.000 0.979 63 T HN 0.788 nan 8.240 nan 0.000 0.544 64 A N 2.302 125.158 122.820 0.059 0.000 1.972 64 A HA 0.160 4.494 4.320 0.023 0.000 0.219 64 A C 2.634 180.261 177.584 0.071 0.000 1.169 64 A CA 1.703 53.800 52.037 0.101 0.000 0.635 64 A CB -1.419 17.625 19.000 0.073 0.000 0.810 64 A HN 1.247 nan 8.150 nan 0.000 0.446 65 A N -0.297 122.546 122.820 0.039 0.000 1.898 65 A HA -0.150 4.184 4.320 0.023 0.000 0.216 65 A C 1.924 179.508 177.584 0.000 0.000 1.181 65 A CA 1.642 53.703 52.037 0.040 0.000 0.620 65 A CB -0.480 18.555 19.000 0.059 0.000 0.819 65 A HN 0.608 nan 8.150 nan 0.000 0.442 66 E N -1.238 118.931 120.200 -0.053 0.000 2.106 66 E HA -0.169 4.194 4.350 0.023 0.000 0.192 66 E C 1.959 178.475 176.600 -0.139 0.000 0.984 66 E CA 0.994 57.322 56.400 -0.120 0.000 0.806 66 E CB -0.170 29.419 29.700 -0.184 0.000 0.750 66 E HN 0.660 nan 8.360 nan 0.000 0.458 67 H N -0.405 118.638 119.070 -0.045 0.000 2.395 67 H HA 0.073 4.643 4.556 0.023 0.000 0.299 67 H C 1.088 176.383 175.328 -0.054 0.000 1.070 67 H CA 1.343 57.358 56.048 -0.054 0.000 1.356 67 H CB -0.033 29.708 29.762 -0.035 0.000 1.401 67 H HN 0.233 nan 8.280 nan 0.000 0.524 68 G N 0.150 109.004 108.800 0.089 0.000 2.705 68 G HA2 -0.214 3.759 3.960 0.023 0.000 0.686 68 G HA3 -0.214 3.759 3.960 0.023 0.000 0.686 68 G C -0.504 174.449 174.900 0.088 0.000 1.285 68 G CA -0.256 44.878 45.100 0.056 0.000 0.800 68 G HN 0.319 nan 8.290 nan 0.000 0.611 69 L N 2.704 123.949 121.223 0.035 0.000 2.455 69 L HA 0.182 4.536 4.340 0.023 0.000 0.272 69 L C 1.461 178.475 176.870 0.241 0.000 1.174 69 L CA -0.619 54.248 54.840 0.044 0.000 0.869 69 L CB 0.588 42.490 42.059 -0.261 0.000 1.130 69 L HN 0.834 nan 8.230 nan 0.000 0.474 70 H N 4.863 124.016 119.070 0.139 0.000 3.107 70 H HA 0.059 4.628 4.556 0.023 0.000 0.301 70 H C -0.287 175.212 175.328 0.284 0.000 0.981 70 H CA -0.148 55.997 56.048 0.162 0.000 1.443 70 H CB 0.888 30.695 29.762 0.075 0.000 1.479 70 H HN 0.745 nan 8.280 nan 0.000 0.564 71 A N 8.123 130.867 122.820 -0.125 0.000 2.440 71 A HA 0.268 4.602 4.320 0.023 0.000 0.251 71 A C -2.052 175.284 177.584 -0.415 0.000 1.089 71 A CA -1.201 50.767 52.037 -0.115 0.000 0.779 71 A CB 0.123 19.128 19.000 0.009 0.000 1.022 71 A HN 0.662 nan 8.150 nan 0.000 0.492 72 P HA 0.403 nan 4.420 nan 0.000 0.277 72 P C -0.625 176.503 177.300 -0.288 0.000 1.271 72 P CA -0.363 62.596 63.100 -0.235 0.000 0.795 72 P CB 1.079 32.624 31.700 -0.258 0.000 1.101 73 A N 1.308 123.985 122.820 -0.239 0.000 2.366 73 A HA 0.418 4.751 4.320 0.023 0.000 0.322 73 A C -0.583 176.831 177.584 -0.284 0.000 1.397 73 A CA -0.417 51.536 52.037 -0.141 0.000 0.984 73 A CB -0.895 18.090 19.000 -0.025 0.000 1.149 73 A HN 0.362 nan 8.150 nan 0.000 0.540 74 Y N 1.047 121.292 120.300 -0.093 0.000 2.314 74 Y HA 0.361 4.925 4.550 0.023 0.000 0.334 74 Y C 1.156 176.822 175.900 -0.391 0.000 1.266 74 Y CA 0.174 58.047 58.100 -0.378 0.000 1.391 74 Y CB 1.102 39.069 38.460 -0.821 0.000 1.306 74 Y HN 0.699 nan 8.280 nan 0.000 0.558 75 A N 3.070 125.745 122.820 -0.242 0.000 3.056 75 A HA 0.222 4.556 4.320 0.023 0.000 0.274 75 A C -1.074 176.379 177.584 -0.219 0.000 1.661 75 A CA -0.650 51.290 52.037 -0.161 0.000 1.363 75 A CB -1.308 17.630 19.000 -0.103 0.000 1.139 75 A HN 0.718 nan 8.150 nan 0.000 0.598 76 W N 0.776 121.994 121.300 -0.137 0.000 2.193 76 W HA 0.190 4.864 4.660 0.023 0.000 0.338 76 W C 1.497 177.894 176.519 -0.203 0.000 1.310 76 W CA 0.501 57.692 57.345 -0.257 0.000 1.243 76 W CB 0.575 29.701 29.460 -0.557 0.000 1.165 76 W HN 0.704 nan 8.180 nan 0.000 0.566 77 S N 0.295 116.079 115.700 0.140 0.000 2.489 77 S HA -0.216 4.268 4.470 0.023 0.000 0.228 77 S C 1.144 175.885 174.600 0.234 0.000 0.995 77 S CA 1.246 59.543 58.200 0.161 0.000 0.934 77 S CB -0.739 62.569 63.200 0.180 0.000 0.771 77 S HN 0.733 nan 8.310 nan 0.000 0.522 78 H N 0.037 119.266 119.070 0.265 0.000 2.548 78 H HA 0.395 4.965 4.556 0.023 0.000 0.265 78 H C 0.374 175.809 175.328 0.179 0.000 0.969 78 H CA -0.404 55.773 56.048 0.215 0.000 1.155 78 H CB -0.705 29.152 29.762 0.158 0.000 1.394 78 H HN 0.353 nan 8.280 nan 0.000 0.570 79 N N 1.148 119.883 118.700 0.058 0.000 2.492 79 N HA 0.325 5.079 4.740 0.023 0.000 0.260 79 N C -0.075 175.475 175.510 0.066 0.000 1.215 79 N CA 0.637 53.727 53.050 0.067 0.000 0.923 79 N CB 0.658 39.183 38.487 0.063 0.000 1.092 79 N HN 0.662 nan 8.380 nan 0.000 0.448 80 G N 1.999 110.811 108.800 0.020 0.000 2.770 80 G HA2 -0.121 3.853 3.960 0.023 0.000 0.686 80 G HA3 -0.121 3.853 3.960 0.023 0.000 0.686 80 G C -2.218 172.606 174.900 -0.127 0.000 1.180 80 G CA -1.012 44.060 45.100 -0.047 0.000 0.767 80 G HN 0.365 nan 8.290 nan 0.000 0.646 81 P HA 0.022 nan 4.420 nan 0.000 0.221 81 P C 1.280 178.357 177.300 -0.371 0.000 1.150 81 P CA 1.208 64.039 63.100 -0.448 0.000 0.800 81 P CB -0.017 31.258 31.700 -0.708 0.000 0.787 82 F N -0.407 119.540 119.950 -0.005 0.000 2.727 82 F HA 0.172 4.713 4.527 0.023 0.000 0.302 82 F C 0.943 176.750 175.800 0.012 0.000 1.097 82 F CA -0.325 57.673 58.000 -0.004 0.000 1.330 82 F CB 0.046 39.050 39.000 0.008 0.000 1.084 82 F HN -0.242 nan 8.300 nan 0.000 0.578 83 E N 1.561 121.844 120.200 0.139 0.000 2.156 83 E HA 0.194 4.557 4.350 0.023 0.000 0.279 83 E C 0.323 177.020 176.600 0.161 0.000 0.965 83 E CA -0.232 56.265 56.400 0.162 0.000 0.789 83 E CB 1.306 31.111 29.700 0.174 0.000 1.098 83 E HN 0.087 nan 8.360 nan 0.000 0.397 84 T N -0.331 114.335 114.554 0.186 0.000 2.816 84 T HA 0.403 4.767 4.350 0.023 0.000 0.282 84 T C 0.663 175.553 174.700 0.316 0.000 0.993 84 T CA -0.583 61.652 62.100 0.226 0.000 0.994 84 T CB 0.325 69.347 68.868 0.256 0.000 1.025 84 T HN 0.257 nan 8.240 nan 0.000 0.529 85 F N 0.679 120.788 119.950 0.265 0.000 2.586 85 F HA 0.110 4.651 4.527 0.023 0.000 0.344 85 F C 1.559 177.391 175.800 0.053 0.000 1.188 85 F CA -0.433 57.566 58.000 -0.002 0.000 1.359 85 F CB 0.412 39.236 39.000 -0.294 0.000 1.129 85 F HN 0.600 nan 8.300 nan 0.000 0.609 86 D N 2.052 122.616 120.400 0.273 0.000 2.339 86 D HA 0.018 4.671 4.640 0.023 0.000 0.241 86 D C 0.835 177.153 176.300 0.029 0.000 1.183 86 D CA -0.008 54.099 54.000 0.179 0.000 0.859 86 D CB 0.374 41.275 40.800 0.168 0.000 1.067 86 D HN 0.555 nan 8.370 nan 0.000 0.484 87 H N 2.504 121.613 119.070 0.064 0.000 2.502 87 H HA -0.031 4.539 4.556 0.023 0.000 0.283 87 H C 1.604 176.887 175.328 -0.075 0.000 1.015 87 H CA 0.851 56.885 56.048 -0.024 0.000 1.298 87 H CB 0.606 30.354 29.762 -0.024 0.000 1.411 87 H HN 0.529 nan 8.280 nan 0.000 0.556 88 A N 0.367 123.211 122.820 0.040 0.000 1.898 88 A HA -0.146 4.188 4.320 0.023 0.000 0.216 88 A C 2.647 180.182 177.584 -0.082 0.000 1.181 88 A CA 1.532 53.545 52.037 -0.039 0.000 0.620 88 A CB -0.577 18.405 19.000 -0.030 0.000 0.819 88 A HN 0.296 nan 8.150 nan 0.000 0.442 89 S N -0.457 115.216 115.700 -0.045 0.000 2.382 89 S HA -0.106 4.377 4.470 0.023 0.000 0.228 89 S C 1.861 176.438 174.600 -0.038 0.000 1.027 89 S CA 1.342 59.519 58.200 -0.038 0.000 0.991 89 S CB -0.547 62.678 63.200 0.041 0.000 0.823 89 S HN 0.495 nan 8.310 nan 0.000 0.469 90 I N 0.924 121.445 120.570 -0.082 0.000 2.179 90 I HA -0.176 4.007 4.170 0.023 0.000 0.242 90 I C 2.752 178.849 176.117 -0.033 0.000 1.088 90 I CA 1.377 62.640 61.300 -0.062 0.000 1.357 90 I CB -0.445 37.393 38.000 -0.271 0.000 1.051 90 I HN 0.296 nan 8.210 nan 0.000 0.409 91 R N 1.247 121.677 120.500 -0.116 0.000 2.094 91 R HA -0.213 4.141 4.340 0.023 0.000 0.239 91 R C 2.514 178.765 176.300 -0.081 0.000 1.137 91 R CA 1.794 57.793 56.100 -0.168 0.000 0.943 91 R CB -0.174 29.966 30.300 -0.267 0.000 0.850 91 R HN 0.254 nan 8.270 nan 0.000 0.433 92 R N -0.838 119.582 120.500 -0.135 0.000 2.081 92 R HA -0.087 4.266 4.340 0.023 0.000 0.235 92 R C 2.388 178.681 176.300 -0.011 0.000 1.131 92 R CA 1.393 57.390 56.100 -0.171 0.000 0.960 92 R CB -0.544 29.446 30.300 -0.517 0.000 0.856 92 R HN 0.448 nan 8.270 nan 0.000 0.436 93 G N -0.068 108.723 108.800 -0.014 0.000 2.442 93 G HA2 -0.330 3.643 3.960 0.023 0.000 0.219 93 G HA3 -0.330 3.643 3.960 0.023 0.000 0.219 93 G C 1.223 175.946 174.900 -0.295 0.000 1.141 93 G CA 0.646 45.762 45.100 0.027 0.000 0.763 93 G HN 0.367 nan 8.290 nan 0.000 0.554 94 Y N 0.861 120.728 120.300 -0.721 0.000 2.165 94 Y HA -0.204 4.359 4.550 0.021 0.000 0.286 94 Y C 2.878 178.650 175.900 -0.212 0.000 1.155 94 Y CA 2.356 59.909 58.100 -0.912 0.000 1.164 94 Y CB -0.258 37.881 38.460 -0.535 0.000 0.978 94 Y HN 0.326 nan 8.280 nan 0.000 0.513 95 Q N -0.617 119.112 119.800 -0.119 0.000 2.084 95 Q HA -0.161 4.193 4.340 0.023 0.000 0.202 95 Q C 2.192 178.145 176.000 -0.077 0.000 0.978 95 Q CA 2.105 57.893 55.803 -0.026 0.000 0.844 95 Q CB -0.170 28.670 28.738 0.170 0.000 0.898 95 Q HN 0.442 nan 8.270 nan 0.000 0.426 96 V N 0.421 120.335 119.914 -0.000 0.000 2.407 96 V HA -0.267 3.867 4.120 0.023 0.000 0.248 96 V C 1.991 178.048 176.094 -0.063 0.000 1.055 96 V CA 1.986 64.289 62.300 0.004 0.000 1.049 96 V CB -0.838 31.043 31.823 0.097 0.000 0.662 96 V HN 0.488 nan 8.190 nan 0.000 0.455 97 Y N 1.703 121.889 120.300 -0.190 0.000 2.145 97 Y HA -0.248 4.315 4.550 0.021 0.000 0.286 97 Y C 2.704 178.488 175.900 -0.194 0.000 1.145 97 Y CA 2.285 60.289 58.100 -0.159 0.000 1.148 97 Y CB -0.293 38.062 38.460 -0.176 0.000 0.981 97 Y HN 0.135 nan 8.280 nan 0.000 0.507 98 R N 0.923 121.104 120.500 -0.531 0.000 2.073 98 R HA -0.145 4.209 4.340 0.023 0.000 0.234 98 R C 1.964 178.101 176.300 -0.272 0.000 1.134 98 R CA 2.401 58.248 56.100 -0.421 0.000 0.952 98 R CB -0.583 29.539 30.300 -0.296 0.000 0.850 98 R HN 0.557 nan 8.270 nan 0.000 0.433 99 E N -1.265 118.817 120.200 -0.195 0.000 2.318 99 E HA 0.021 4.384 4.350 0.023 0.000 0.193 99 E C 1.396 177.926 176.600 -0.117 0.000 0.998 99 E CA 0.820 57.149 56.400 -0.118 0.000 0.859 99 E CB 0.502 30.158 29.700 -0.074 0.000 0.812 99 E HN 0.159 nan 8.360 nan 0.000 0.492 100 V N -0.558 119.273 119.914 -0.140 0.000 2.939 100 V HA -0.112 4.022 4.120 0.023 0.000 0.228 100 V C 2.135 178.156 176.094 -0.121 0.000 1.162 100 V CA 0.547 62.788 62.300 -0.098 0.000 1.222 100 V CB -0.239 31.549 31.823 -0.058 0.000 1.053 100 V HN 0.342 nan 8.190 nan 0.000 0.504 101 C N 1.631 120.840 119.300 -0.150 0.000 2.440 101 C HA 0.081 4.555 4.460 0.023 0.000 0.278 101 C C 3.039 177.925 174.990 -0.173 0.000 1.295 101 C CA 0.560 59.545 59.018 -0.056 0.000 1.738 101 C CB -1.385 26.417 27.740 0.104 0.000 1.987 101 C HN 0.606 nan 8.230 nan 0.000 0.492 102 A N 0.766 123.245 122.820 -0.567 0.000 2.178 102 A HA 0.153 4.487 4.320 0.023 0.000 0.218 102 A C 2.261 179.719 177.584 -0.211 0.000 1.157 102 A CA 1.644 53.378 52.037 -0.505 0.000 0.689 102 A CB -0.551 18.053 19.000 -0.659 0.000 0.787 102 A HN 0.611 nan 8.150 nan 0.000 0.465 103 A N -1.792 120.924 122.820 -0.174 0.000 2.066 103 A HA -0.018 4.316 4.320 0.023 0.000 0.218 103 A C 1.851 179.346 177.584 -0.148 0.000 1.157 103 A CA 1.632 53.583 52.037 -0.145 0.000 0.670 103 A CB -0.584 18.361 19.000 -0.092 0.000 0.804 103 A HN 0.650 nan 8.150 nan 0.000 0.453 104 C N -2.250 116.995 119.300 -0.092 0.000 3.637 104 C HA 0.335 4.808 4.460 0.023 0.000 0.439 104 C C 0.352 175.332 174.990 -0.018 0.000 1.443 104 C CA -0.670 58.347 59.018 -0.002 0.000 2.037 104 C CB -0.579 27.081 27.740 -0.135 0.000 2.957 104 C HN 0.526 nan 8.230 nan 0.000 0.669 105 H N 2.070 121.210 119.070 0.118 0.000 2.511 105 H HA 0.404 4.974 4.556 0.023 0.000 0.328 105 H C 0.124 175.574 175.328 0.203 0.000 1.044 105 H CA 0.172 56.326 56.048 0.176 0.000 1.212 105 H CB 1.715 31.605 29.762 0.213 0.000 1.428 105 H HN 0.376 nan 8.280 nan 0.000 0.483 106 S N 2.479 118.354 115.700 0.292 0.000 2.624 106 S HA 0.276 4.759 4.470 0.023 0.000 0.263 106 S C 0.297 174.995 174.600 0.164 0.000 1.287 106 S CA -0.732 57.588 58.200 0.199 0.000 0.990 106 S CB 1.220 64.496 63.200 0.126 0.000 0.950 106 S HN 0.409 nan 8.310 nan 0.000 0.561 107 L N 1.007 122.268 121.223 0.064 0.000 2.613 107 L HA 0.409 4.762 4.340 0.023 0.000 0.275 107 L C -0.077 176.752 176.870 -0.068 0.000 1.453 107 L CA 0.014 54.815 54.840 -0.064 0.000 0.725 107 L CB 0.535 42.464 42.059 -0.216 0.000 1.013 107 L HN 0.684 nan 8.230 nan 0.000 0.520 108 D N 0.089 120.462 120.400 -0.045 0.000 2.264 108 D HA -0.046 4.608 4.640 0.023 0.000 0.208 108 D C 1.404 177.654 176.300 -0.082 0.000 0.966 108 D CA 0.993 54.961 54.000 -0.053 0.000 0.864 108 D CB 0.355 41.115 40.800 -0.066 0.000 0.933 108 D HN 0.488 nan 8.370 nan 0.000 0.499 109 R N -0.130 120.321 120.500 -0.081 0.000 2.334 109 R HA 0.174 4.528 4.340 0.023 0.000 0.216 109 R C 0.010 176.352 176.300 0.071 0.000 0.905 109 R CA -0.011 56.042 56.100 -0.078 0.000 1.064 109 R CB 1.066 31.294 30.300 -0.119 0.000 1.046 109 R HN -0.047 nan 8.270 nan 0.000 0.508 110 V N 1.940 121.883 119.914 0.049 0.000 2.350 110 V HA 0.400 4.534 4.120 0.023 0.000 0.276 110 V C 0.270 176.330 176.094 -0.058 0.000 1.028 110 V CA -0.856 61.436 62.300 -0.012 0.000 0.860 110 V CB 1.152 32.916 31.823 -0.097 0.000 0.990 110 V HN 0.197 nan 8.190 nan 0.000 0.453 111 A N 3.921 126.642 122.820 -0.165 0.000 2.316 111 A HA 0.471 4.805 4.320 0.023 0.000 0.284 111 A C 0.482 177.940 177.584 -0.211 0.000 1.115 111 A CA -0.447 51.305 52.037 -0.474 0.000 0.812 111 A CB 0.312 18.876 19.000 -0.727 0.000 1.064 111 A HN 0.921 nan 8.150 nan 0.000 0.489 112 W N 1.003 122.229 121.300 -0.123 0.000 2.321 112 W HA -0.292 4.379 4.660 0.018 0.000 0.306 112 W C 2.496 178.986 176.519 -0.049 0.000 1.217 112 W CA 1.897 59.205 57.345 -0.062 0.000 1.257 112 W CB -0.097 29.319 29.460 -0.074 0.000 1.145 112 W HN 0.866 nan 8.180 nan 0.000 0.509 113 R N 0.027 120.619 120.500 0.153 0.000 2.170 113 R HA -0.163 4.191 4.340 0.023 0.000 0.242 113 R C 1.843 178.213 176.300 0.116 0.000 1.145 113 R CA 1.885 58.042 56.100 0.094 0.000 0.984 113 R CB -1.894 28.426 30.300 0.034 0.000 0.869 113 R HN 0.251 nan 8.270 nan 0.000 0.455 114 T N -0.990 113.653 114.554 0.147 0.000 3.035 114 T HA 0.020 4.383 4.350 0.023 0.000 0.268 114 T C 1.712 176.617 174.700 0.343 0.000 1.109 114 T CA 0.492 62.750 62.100 0.263 0.000 1.119 114 T CB -0.061 68.985 68.868 0.296 0.000 0.900 114 T HN 0.051 nan 8.240 nan 0.000 0.503 115 L N 1.307 122.660 121.223 0.217 0.000 2.156 115 L HA 0.202 4.556 4.340 0.023 0.000 0.208 115 L C 1.122 178.024 176.870 0.054 0.000 1.095 115 L CA 0.570 55.445 54.840 0.058 0.000 0.770 115 L CB -0.593 41.467 42.059 0.002 0.000 0.914 115 L HN 0.166 nan 8.230 nan 0.000 0.439 116 V N 0.841 120.805 119.914 0.082 0.000 2.493 116 V HA 0.297 4.431 4.120 0.023 0.000 0.292 116 V C 1.441 177.569 176.094 0.057 0.000 1.016 116 V CA 0.887 63.224 62.300 0.063 0.000 1.097 116 V CB -0.110 31.745 31.823 0.055 0.000 0.947 116 V HN 0.669 nan 8.190 nan 0.000 0.479 117 G N 3.610 112.428 108.800 0.031 0.000 2.176 117 G HA2 -0.232 3.742 3.960 0.023 0.000 0.253 117 G HA3 -0.232 3.742 3.960 0.023 0.000 0.253 117 G C 0.421 175.321 174.900 -0.000 0.000 0.979 117 G CA 0.364 45.471 45.100 0.012 0.000 0.641 117 G HN 0.642 nan 8.290 nan 0.000 0.530 118 V N 0.338 120.256 119.914 0.007 0.000 2.721 118 V HA 0.250 4.384 4.120 0.023 0.000 0.236 118 V C 2.260 178.355 176.094 0.002 0.000 1.116 118 V CA 2.578 64.885 62.300 0.013 0.000 1.148 118 V CB 0.640 32.365 31.823 -0.163 0.000 0.886 118 V HN 1.003 nan 8.190 nan 0.000 0.490 119 S N -1.992 113.649 115.700 -0.098 0.000 2.651 119 S HA 0.321 4.805 4.470 0.023 0.000 0.259 119 S C 0.224 174.614 174.600 -0.350 0.000 1.073 119 S CA -0.260 57.835 58.200 -0.176 0.000 1.090 119 S CB 0.325 63.419 63.200 -0.176 0.000 1.042 119 S HN 0.604 nan 8.310 nan 0.000 0.581 120 H N 1.417 120.424 119.070 -0.106 0.000 2.977 120 H HA 0.648 5.219 4.556 0.024 0.000 0.350 120 H C -0.222 175.073 175.328 -0.055 0.000 1.238 120 H CA -0.208 55.791 56.048 -0.083 0.000 1.124 120 H CB 1.387 31.082 29.762 -0.111 0.000 1.866 120 H HN 0.243 nan 8.280 nan 0.000 0.550 121 T N -1.840 112.768 114.554 0.090 0.000 2.874 121 T HA 0.063 4.427 4.350 0.023 0.000 0.281 121 T C 1.280 176.000 174.700 0.033 0.000 0.994 121 T CA -0.731 61.391 62.100 0.038 0.000 1.015 121 T CB 0.956 69.834 68.868 0.017 0.000 1.028 121 T HN 0.658 nan 8.240 nan 0.000 0.523 122 N N 0.547 119.256 118.700 0.015 0.000 2.137 122 N HA -0.178 4.576 4.740 0.023 0.000 0.190 122 N C 1.459 176.961 175.510 -0.012 0.000 1.017 122 N CA 1.730 54.782 53.050 0.004 0.000 0.859 122 N CB -0.161 38.326 38.487 0.001 0.000 1.002 122 N HN 0.683 nan 8.380 nan 0.000 0.428 123 E N 0.859 121.053 120.200 -0.010 0.000 2.046 123 E HA -0.074 4.290 4.350 0.023 0.000 0.190 123 E C 1.923 178.504 176.600 -0.031 0.000 0.982 123 E CA 0.933 57.320 56.400 -0.021 0.000 0.800 123 E CB -0.205 29.487 29.700 -0.013 0.000 0.756 123 E HN 0.465 nan 8.360 nan 0.000 0.449 124 E N 0.221 120.416 120.200 -0.008 0.000 2.058 124 E HA -0.172 4.191 4.350 0.023 0.000 0.194 124 E C 2.104 178.655 176.600 -0.083 0.000 0.997 124 E CA 1.440 57.836 56.400 -0.007 0.000 0.801 124 E CB -0.107 29.642 29.700 0.082 0.000 0.746 124 E HN 0.079 nan 8.360 nan 0.000 0.450 125 V N 1.181 121.040 119.914 -0.091 0.000 2.427 125 V HA -0.247 3.887 4.120 0.023 0.000 0.248 125 V C 2.425 178.383 176.094 -0.228 0.000 1.051 125 V CA 1.856 64.063 62.300 -0.154 0.000 1.048 125 V CB -0.529 31.267 31.823 -0.046 0.000 0.666 125 V HN 0.199 nan 8.190 nan 0.000 0.456 126 R N 0.500 120.908 120.500 -0.154 0.000 2.081 126 R HA -0.175 4.178 4.340 0.023 0.000 0.235 126 R C 2.137 178.321 176.300 -0.194 0.000 1.131 126 R CA 2.189 58.188 56.100 -0.168 0.000 0.960 126 R CB -0.345 29.896 30.300 -0.099 0.000 0.856 126 R HN 0.668 nan 8.270 nan 0.000 0.436 127 N N -0.311 118.297 118.700 -0.152 0.000 2.120 127 N HA -0.159 4.595 4.740 0.023 0.000 0.188 127 N C 1.867 177.265 175.510 -0.187 0.000 1.024 127 N CA 1.609 54.578 53.050 -0.134 0.000 0.852 127 N CB -0.065 38.372 38.487 -0.084 0.000 1.003 127 N HN 0.231 nan 8.380 nan 0.000 0.424 128 M N 0.514 119.962 119.600 -0.254 0.000 2.159 128 M HA -0.092 4.402 4.480 0.023 0.000 0.263 128 M C 2.356 178.326 176.300 -0.549 0.000 1.063 128 M CA 1.123 56.235 55.300 -0.313 0.000 1.110 128 M CB -0.237 32.170 32.600 -0.322 0.000 1.374 128 M HN 0.247 nan 8.290 nan 0.000 0.411 129 A N 0.048 122.340 122.820 -0.881 0.000 1.929 129 A HA -0.125 4.209 4.320 0.023 0.000 0.216 129 A C 1.850 179.307 177.584 -0.211 0.000 1.176 129 A CA 1.329 52.773 52.037 -0.988 0.000 0.628 129 A CB -0.551 17.796 19.000 -1.089 0.000 0.816 129 A HN 0.502 nan 8.150 nan 0.000 0.444 130 E N -0.179 119.911 120.200 -0.184 0.000 2.418 130 E HA -0.112 4.251 4.350 0.023 0.000 0.197 130 E C 1.371 177.942 176.600 -0.049 0.000 1.026 130 E CA 0.510 56.871 56.400 -0.065 0.000 0.862 130 E CB -0.063 29.587 29.700 -0.084 0.000 0.799 130 E HN 0.702 nan 8.360 nan 0.000 0.518 131 E N -0.274 119.854 120.200 -0.120 0.000 2.418 131 E HA -0.054 4.310 4.350 0.023 0.000 0.197 131 E C -0.268 176.092 176.600 -0.399 0.000 1.026 131 E CA 0.408 56.644 56.400 -0.272 0.000 0.862 131 E CB 0.177 29.638 29.700 -0.399 0.000 0.799 131 E HN 0.084 nan 8.360 nan 0.000 0.518 132 F N 0.570 120.562 119.950 0.069 0.000 2.522 132 F HA 0.306 4.843 4.527 0.018 0.000 0.324 132 F C 0.373 176.257 175.800 0.140 0.000 1.077 132 F CA -0.985 57.074 58.000 0.099 0.000 0.944 132 F CB 1.548 40.651 39.000 0.173 0.000 1.175 132 F HN -0.299 nan 8.300 nan 0.000 0.468 133 E N 1.500 121.826 120.200 0.210 0.000 2.191 133 E HA 0.390 4.754 4.350 0.023 0.000 0.278 133 E C -1.590 175.058 176.600 0.081 0.000 0.972 133 E CA -0.564 55.946 56.400 0.183 0.000 0.804 133 E CB 1.497 31.253 29.700 0.093 0.000 1.110 133 E HN 0.482 nan 8.360 nan 0.000 0.394 134 Y N 0.638 121.015 120.300 0.129 0.000 2.524 134 Y HA 0.188 4.752 4.550 0.024 0.000 0.344 134 Y C 0.100 176.051 175.900 0.085 0.000 1.012 134 Y CA -1.353 56.817 58.100 0.117 0.000 1.068 134 Y CB 1.366 39.902 38.460 0.127 0.000 1.249 134 Y HN 0.386 nan 8.280 nan 0.000 0.468 135 D N 1.907 122.440 120.400 0.222 0.000 2.493 135 D HA -0.021 4.632 4.640 0.023 0.000 0.240 135 D C -0.596 175.788 176.300 0.140 0.000 1.142 135 D CA 0.819 54.906 54.000 0.145 0.000 0.872 135 D CB 0.846 41.714 40.800 0.114 0.000 1.173 135 D HN 0.505 nan 8.370 nan 0.000 0.467 136 D N 0.654 121.114 120.400 0.101 0.000 2.506 136 D HA 0.203 4.857 4.640 0.023 0.000 0.254 136 D C -0.549 175.787 176.300 0.060 0.000 1.089 136 D CA -0.564 53.483 54.000 0.078 0.000 1.050 136 D CB 1.059 41.900 40.800 0.067 0.000 1.221 136 D HN 0.114 nan 8.370 nan 0.000 0.589 137 E N 0.982 121.210 120.200 0.047 0.000 2.392 137 E HA 0.218 4.582 4.350 0.023 0.000 0.264 137 E C -1.840 174.780 176.600 0.034 0.000 1.024 137 E CA -1.068 55.355 56.400 0.038 0.000 0.903 137 E CB 0.485 30.204 29.700 0.031 0.000 0.963 137 E HN 0.233 nan 8.360 nan 0.000 0.432 138 P HA -0.065 nan 4.420 nan 0.000 0.267 138 P C -0.761 176.553 177.300 0.023 0.000 1.200 138 P CA -0.242 62.874 63.100 0.027 0.000 0.772 138 P CB 0.496 32.211 31.700 0.024 0.000 0.855 139 D N 1.014 121.426 120.400 0.021 0.000 2.346 139 D HA -0.057 4.597 4.640 0.023 0.000 0.249 139 D C 1.228 177.537 176.300 0.015 0.000 1.308 139 D CA -0.154 53.856 54.000 0.018 0.000 0.987 139 D CB -0.147 40.663 40.800 0.017 0.000 1.114 139 D HN 0.350 nan 8.370 nan 0.000 0.529 140 E N -0.823 119.385 120.200 0.013 0.000 2.267 140 E HA -0.232 4.131 4.350 0.023 0.000 0.197 140 E C 1.505 178.112 176.600 0.011 0.000 0.998 140 E CA 1.165 57.572 56.400 0.012 0.000 0.830 140 E CB -0.251 29.455 29.700 0.010 0.000 0.751 140 E HN 0.569 nan 8.360 nan 0.000 0.491 141 Q N -1.059 118.748 119.800 0.012 0.000 2.319 141 Q HA 0.183 4.537 4.340 0.023 0.000 0.209 141 Q C 0.998 177.005 176.000 0.012 0.000 0.884 141 Q CA 0.398 56.208 55.803 0.011 0.000 0.938 141 Q CB 1.279 30.023 28.738 0.010 0.000 1.098 141 Q HN 0.381 nan 8.270 nan 0.000 0.517 142 G N 1.121 109.929 108.800 0.014 0.000 2.176 142 G HA2 -0.239 3.734 3.960 0.023 0.000 0.232 142 G HA3 -0.239 3.734 3.960 0.023 0.000 0.232 142 G C -0.251 174.659 174.900 0.017 0.000 0.986 142 G CA -0.261 44.848 45.100 0.015 0.000 0.643 142 G HN 0.351 nan 8.290 nan 0.000 0.522 143 N N 2.823 121.533 118.700 0.017 0.000 2.513 143 N HA 0.471 5.225 4.740 0.023 0.000 0.268 143 N C -2.067 173.456 175.510 0.021 0.000 1.180 143 N CA -0.830 52.231 53.050 0.018 0.000 0.948 143 N CB 1.200 39.696 38.487 0.016 0.000 1.083 143 N HN 0.178 nan 8.380 nan 0.000 0.455 144 P HA 0.034 nan 4.420 nan 0.000 0.269 144 P C -1.092 176.226 177.300 0.030 0.000 1.215 144 P CA 0.158 63.276 63.100 0.029 0.000 0.780 144 P CB 0.647 32.364 31.700 0.030 0.000 0.898 145 K N -0.196 120.226 120.400 0.037 0.000 2.575 145 K HA 0.530 4.864 4.320 0.023 0.000 0.279 145 K C -0.812 175.820 176.600 0.052 0.000 0.969 145 K CA -1.189 55.121 56.287 0.039 0.000 0.868 145 K CB 1.531 34.051 32.500 0.034 0.000 1.457 145 K HN 0.061 nan 8.250 nan 0.000 0.426 146 K N 1.051 121.484 120.400 0.055 0.000 2.416 146 K HA 0.512 4.846 4.320 0.023 0.000 0.244 146 K C -0.694 175.955 176.600 0.082 0.000 1.044 146 K CA -0.843 55.490 56.287 0.076 0.000 0.972 146 K CB 1.340 33.882 32.500 0.070 0.000 1.286 146 K HN 0.766 nan 8.250 nan 0.000 0.500 147 R N 0.814 121.382 120.500 0.114 0.000 2.633 147 R HA 0.223 4.577 4.340 0.023 0.000 0.255 147 R C -2.869 173.528 176.300 0.162 0.000 1.106 147 R CA -1.196 54.971 56.100 0.112 0.000 0.959 147 R CB 1.872 32.236 30.300 0.106 0.000 1.259 147 R HN 0.311 nan 8.270 nan 0.000 0.453 148 P HA 0.048 nan 4.420 nan 0.000 0.268 148 P C -0.115 177.271 177.300 0.143 0.000 1.208 148 P CA 0.137 63.314 63.100 0.129 0.000 0.777 148 P CB 0.577 32.306 31.700 0.048 0.000 0.875 149 G N 2.116 111.036 108.800 0.201 0.000 2.467 149 G HA2 0.394 4.368 3.960 0.023 0.000 0.257 149 G HA3 0.394 4.368 3.960 0.023 0.000 0.257 149 G C -0.175 174.639 174.900 -0.145 0.000 1.227 149 G CA -0.582 44.512 45.100 -0.009 0.000 0.835 149 G HN 0.535 nan 8.290 nan 0.000 0.556 150 K N 0.975 121.244 120.400 -0.218 0.000 2.316 150 K HA 0.478 4.811 4.320 0.023 0.000 0.234 150 K C 0.899 177.433 176.600 -0.111 0.000 1.054 150 K CA -1.056 55.141 56.287 -0.149 0.000 0.879 150 K CB 1.565 34.003 32.500 -0.103 0.000 1.252 150 K HN 0.219 nan 8.250 nan 0.000 0.471 151 L N 1.086 122.270 121.223 -0.064 0.000 2.265 151 L HA -0.149 4.205 4.340 0.023 0.000 0.215 151 L C 2.346 179.224 176.870 0.013 0.000 1.117 151 L CA 1.590 56.438 54.840 0.014 0.000 0.782 151 L CB -0.574 41.486 42.059 0.002 0.000 0.914 151 L HN 0.882 nan 8.230 nan 0.000 0.441 152 S N -2.176 113.495 115.700 -0.049 0.000 2.515 152 S HA -0.039 4.444 4.470 0.023 0.000 0.231 152 S C 0.670 175.164 174.600 -0.178 0.000 0.987 152 S CA -0.043 58.099 58.200 -0.098 0.000 0.936 152 S CB -0.295 62.865 63.200 -0.066 0.000 0.766 152 S HN 0.266 nan 8.310 nan 0.000 0.528 153 D N 0.846 121.173 120.400 -0.121 0.000 2.329 153 D HA 0.310 4.963 4.640 0.023 0.000 0.246 153 D C -0.776 175.401 176.300 -0.205 0.000 1.111 153 D CA -0.108 53.802 54.000 -0.150 0.000 0.941 153 D CB 0.452 40.998 40.800 -0.423 0.000 1.169 153 D HN 0.288 nan 8.370 nan 0.000 0.441 154 Y N 0.294 120.607 120.300 0.023 0.000 2.308 154 Y HA 0.270 4.832 4.550 0.021 0.000 0.329 154 Y C 0.908 176.690 175.900 -0.196 0.000 1.111 154 Y CA -0.653 57.379 58.100 -0.113 0.000 1.179 154 Y CB 0.650 39.080 38.460 -0.048 0.000 1.201 154 Y HN 0.148 nan 8.280 nan 0.000 0.483 155 I N 6.764 127.027 120.570 -0.511 0.000 2.919 155 I HA -0.094 4.089 4.170 0.023 0.000 0.299 155 I C -1.879 174.115 176.117 -0.205 0.000 1.221 155 I CA -1.053 59.859 61.300 -0.647 0.000 1.424 155 I CB 0.004 37.595 38.000 -0.682 0.000 1.358 155 I HN 0.345 nan 8.210 nan 0.000 0.551 156 P HA 0.209 nan 4.420 nan 0.000 0.277 156 P C -0.156 177.066 177.300 -0.130 0.000 1.240 156 P CA -0.294 62.699 63.100 -0.178 0.000 0.798 156 P CB 1.112 32.590 31.700 -0.370 0.000 0.979 157 G N 1.491 110.255 108.800 -0.060 0.000 2.462 157 G HA2 0.447 4.421 3.960 0.023 0.000 0.319 157 G HA3 0.447 4.421 3.960 0.023 0.000 0.319 157 G C -1.482 173.365 174.900 -0.088 0.000 1.171 157 G CA -1.272 43.813 45.100 -0.024 0.000 0.920 157 G HN 0.318 nan 8.290 nan 0.000 0.499 158 P HA -0.004 nan 4.420 nan 0.000 0.221 158 P C -0.500 176.462 177.300 -0.563 0.000 1.150 158 P CA 0.952 63.777 63.100 -0.458 0.000 0.800 158 P CB 0.171 31.420 31.700 -0.752 0.000 0.787 159 Y N -0.129 120.181 120.300 0.016 0.000 2.468 159 Y HA 0.338 4.898 4.550 0.018 0.000 0.342 159 Y C -0.871 175.035 175.900 0.009 0.000 1.021 159 Y CA -2.261 55.845 58.100 0.009 0.000 1.079 159 Y CB 0.842 39.304 38.460 0.003 0.000 1.226 159 Y HN -0.223 nan 8.280 nan 0.000 0.460 160 P HA -0.014 nan 4.420 nan 0.000 0.221 160 P C -0.884 176.464 177.300 0.081 0.000 1.155 160 P CA 1.080 64.234 63.100 0.090 0.000 0.812 160 P CB 0.482 32.225 31.700 0.071 0.000 0.801 161 N N -2.083 116.672 118.700 0.093 0.000 3.039 161 N HA 0.085 4.838 4.740 0.023 0.000 0.257 161 N C 0.603 176.136 175.510 0.039 0.000 1.497 161 N CA -0.848 52.236 53.050 0.057 0.000 0.861 161 N CB 0.600 39.107 38.487 0.034 0.000 1.479 161 N HN -0.317 nan 8.380 nan 0.000 0.547 162 E N -0.626 119.581 120.200 0.012 0.000 2.077 162 E HA -0.240 4.124 4.350 0.023 0.000 0.193 162 E C 0.913 177.480 176.600 -0.055 0.000 0.989 162 E CA 1.569 57.959 56.400 -0.017 0.000 0.800 162 E CB 0.028 29.723 29.700 -0.009 0.000 0.746 162 E HN 0.563 nan 8.360 nan 0.000 0.452 163 Q N 0.027 119.806 119.800 -0.036 0.000 2.124 163 Q HA -0.097 4.256 4.340 0.023 0.000 0.202 163 Q C 1.836 177.794 176.000 -0.070 0.000 0.977 163 Q CA 1.688 57.465 55.803 -0.044 0.000 0.850 163 Q CB -0.266 28.459 28.738 -0.021 0.000 0.901 163 Q HN 0.349 nan 8.270 nan 0.000 0.429 164 A N -0.119 122.666 122.820 -0.059 0.000 2.014 164 A HA 0.106 4.440 4.320 0.023 0.000 0.218 164 A C 2.120 179.539 177.584 -0.276 0.000 1.163 164 A CA 1.274 53.272 52.037 -0.066 0.000 0.652 164 A CB -0.529 18.501 19.000 0.050 0.000 0.808 164 A HN 0.347 nan 8.150 nan 0.000 0.449 165 A N -0.184 122.378 122.820 -0.430 0.000 1.930 165 A HA -0.026 4.308 4.320 0.023 0.000 0.215 165 A C 2.220 179.474 177.584 -0.549 0.000 1.176 165 A CA 1.034 52.503 52.037 -0.946 0.000 0.632 165 A CB -0.334 18.317 19.000 -0.582 0.000 0.819 165 A HN 0.481 nan 8.150 nan 0.000 0.445 166 R N -0.439 119.892 120.500 -0.282 0.000 2.092 166 R HA -0.026 4.328 4.340 0.023 0.000 0.231 166 R C 2.456 178.668 176.300 -0.147 0.000 1.119 166 R CA 1.063 57.060 56.100 -0.172 0.000 0.970 166 R CB -0.426 29.814 30.300 -0.100 0.000 0.864 166 R HN 0.490 nan 8.270 nan 0.000 0.440 167 A N 1.316 124.052 122.820 -0.140 0.000 1.940 167 A HA -0.118 4.216 4.320 0.023 0.000 0.219 167 A C 2.168 179.697 177.584 -0.090 0.000 1.176 167 A CA 1.808 53.790 52.037 -0.092 0.000 0.631 167 A CB -0.403 18.558 19.000 -0.065 0.000 0.814 167 A HN 0.383 nan 8.150 nan 0.000 0.446 168 A N -1.260 121.471 122.820 -0.148 0.000 2.251 168 A HA 0.150 4.484 4.320 0.023 0.000 0.209 168 A C 0.838 178.374 177.584 -0.080 0.000 1.187 168 A CA 0.340 52.327 52.037 -0.084 0.000 0.823 168 A CB -0.148 18.836 19.000 -0.026 0.000 0.846 168 A HN 0.497 nan 8.150 nan 0.000 0.486 169 N N 0.508 119.141 118.700 -0.111 0.000 2.598 169 N HA 0.065 4.819 4.740 0.023 0.000 0.295 169 N C -0.749 174.725 175.510 -0.059 0.000 1.729 169 N CA -0.103 52.898 53.050 -0.082 0.000 0.877 169 N CB 0.733 39.154 38.487 -0.111 0.000 1.405 169 N HN 0.268 nan 8.380 nan 0.000 0.491 170 Q N -0.595 119.178 119.800 -0.045 0.000 2.481 170 Q HA -0.219 4.135 4.340 0.023 0.000 0.258 170 Q C 0.847 176.830 176.000 -0.029 0.000 0.961 170 Q CA 1.301 57.087 55.803 -0.028 0.000 1.121 170 Q CB -1.977 26.750 28.738 -0.017 0.000 1.503 170 Q HN 0.761 nan 8.270 nan 0.000 0.544 171 G N -1.828 106.945 108.800 -0.045 0.000 2.176 171 G HA2 -0.175 3.799 3.960 0.023 0.000 0.232 171 G HA3 -0.175 3.799 3.960 0.023 0.000 0.232 171 G C 0.239 175.117 174.900 -0.037 0.000 0.986 171 G CA 0.329 45.405 45.100 -0.039 0.000 0.643 171 G HN 1.136 nan 8.290 nan 0.000 0.522 172 A N -0.414 122.379 122.820 -0.044 0.000 2.295 172 A HA 0.851 5.184 4.320 0.023 0.000 0.318 172 A C -0.299 177.252 177.584 -0.055 0.000 1.134 172 A CA -0.399 51.620 52.037 -0.031 0.000 0.827 172 A CB 1.390 20.378 19.000 -0.020 0.000 1.136 172 A HN 1.297 nan 8.150 nan 0.000 0.493 173 L N 2.888 124.097 121.223 -0.024 0.000 2.295 173 L HA 0.516 4.870 4.340 0.023 0.000 0.281 173 L C -2.353 174.530 176.870 0.021 0.000 1.018 173 L CA -1.890 52.934 54.840 -0.026 0.000 0.841 173 L CB 1.104 43.160 42.059 -0.005 0.000 1.218 173 L HN 0.383 nan 8.230 nan 0.000 0.424 174 P HA 0.237 nan 4.420 nan 0.000 0.270 174 P C -2.502 174.934 177.300 0.227 0.000 1.242 174 P CA -0.885 62.258 63.100 0.071 0.000 0.768 174 P CB -0.173 31.398 31.700 -0.215 0.000 0.820 175 P HA -0.019 nan 4.420 nan 0.000 0.269 175 P C -0.049 177.392 177.300 0.235 0.000 1.209 175 P CA 0.067 63.284 63.100 0.195 0.000 0.776 175 P CB 0.868 32.651 31.700 0.140 0.000 0.876 176 D N 1.518 122.000 120.400 0.137 0.000 2.472 176 D HA -0.015 4.639 4.640 0.023 0.000 0.237 176 D C 0.658 176.965 176.300 0.012 0.000 1.141 176 D CA 0.187 54.241 54.000 0.089 0.000 0.875 176 D CB 0.663 41.485 40.800 0.036 0.000 1.192 176 D HN 0.313 nan 8.370 nan 0.000 0.450 177 L N 2.610 123.812 121.223 -0.034 0.000 2.728 177 L HA 0.020 4.373 4.340 0.023 0.000 0.238 177 L C 2.188 178.966 176.870 -0.153 0.000 1.143 177 L CA -0.183 54.590 54.840 -0.112 0.000 0.937 177 L CB 0.207 42.181 42.059 -0.142 0.000 1.225 177 L HN 0.278 nan 8.230 nan 0.000 0.507 178 S N 0.501 116.114 115.700 -0.145 0.000 2.399 178 S HA -0.036 4.447 4.470 0.023 0.000 0.231 178 S C 1.606 176.088 174.600 -0.195 0.000 1.022 178 S CA 1.204 59.288 58.200 -0.193 0.000 0.983 178 S CB 0.074 63.179 63.200 -0.158 0.000 0.803 178 S HN 0.399 nan 8.310 nan 0.000 0.480 179 L N -0.408 120.729 121.223 -0.143 0.000 2.966 179 L HA 0.366 4.719 4.340 0.023 0.000 0.262 179 L C 1.314 178.123 176.870 -0.102 0.000 1.165 179 L CA -0.045 54.718 54.840 -0.128 0.000 0.978 179 L CB 0.123 42.120 42.059 -0.104 0.000 1.337 179 L HN 0.153 nan 8.230 nan 0.000 0.563 180 I N 0.023 120.538 120.570 -0.092 0.000 2.423 180 I HA -0.246 3.938 4.170 0.023 0.000 0.254 180 I C 2.152 178.252 176.117 -0.029 0.000 1.151 180 I CA 1.487 62.759 61.300 -0.047 0.000 1.421 180 I CB 0.060 38.034 38.000 -0.044 0.000 1.079 180 I HN -0.001 nan 8.210 nan 0.000 0.431 181 V N 0.008 119.882 119.914 -0.067 0.000 2.548 181 V HA -0.229 3.905 4.120 0.023 0.000 0.249 181 V C 2.335 178.394 176.094 -0.058 0.000 1.055 181 V CA 1.639 63.906 62.300 -0.056 0.000 1.065 181 V CB -0.618 31.141 31.823 -0.107 0.000 0.681 181 V HN 0.376 nan 8.190 nan 0.000 0.462 182 K N -0.080 120.272 120.400 -0.080 0.000 2.361 182 K HA 0.197 4.530 4.320 0.023 0.000 0.196 182 K C 1.615 178.155 176.600 -0.101 0.000 1.039 182 K CA 0.811 57.045 56.287 -0.087 0.000 1.001 182 K CB 0.094 32.540 32.500 -0.091 0.000 0.795 182 K HN 0.408 nan 8.250 nan 0.000 0.495 183 A N 1.628 124.397 122.820 -0.085 0.000 2.411 183 A HA 0.114 4.448 4.320 0.023 0.000 0.251 183 A C -0.081 177.442 177.584 -0.102 0.000 1.317 183 A CA -0.035 51.948 52.037 -0.090 0.000 0.904 183 A CB 0.098 19.064 19.000 -0.058 0.000 0.993 183 A HN -0.018 nan 8.150 nan 0.000 0.504 184 R N -0.154 120.273 120.500 -0.123 0.000 2.584 184 R HA 0.271 4.625 4.340 0.023 0.000 0.276 184 R C -1.516 174.670 176.300 -0.189 0.000 1.046 184 R CA -0.650 55.351 56.100 -0.164 0.000 0.906 184 R CB 0.541 30.791 30.300 -0.084 0.000 1.215 184 R HN 0.501 nan 8.270 nan 0.000 0.449 185 H N 0.056 119.027 119.070 -0.165 0.000 3.034 185 H HA 0.216 4.786 4.556 0.023 0.000 0.324 185 H C 1.499 176.770 175.328 -0.095 0.000 1.015 185 H CA 2.259 58.238 56.048 -0.114 0.000 1.429 185 H CB 0.550 30.245 29.762 -0.112 0.000 1.429 185 H HN 0.950 nan 8.280 nan 0.000 0.585 186 G N 1.416 110.284 108.800 0.113 0.000 2.254 186 G HA2 -0.197 3.777 3.960 0.023 0.000 0.225 186 G HA3 -0.197 3.777 3.960 0.023 0.000 0.225 186 G C 1.043 176.026 174.900 0.138 0.000 1.003 186 G CA 0.312 45.493 45.100 0.135 0.000 0.622 186 G HN 1.352 nan 8.290 nan 0.000 0.507 187 G N -0.550 108.311 108.800 0.102 0.000 2.622 187 G HA2 -0.362 3.611 3.960 0.023 0.000 0.307 187 G HA3 -0.362 3.611 3.960 0.023 0.000 0.307 187 G C 1.546 176.476 174.900 0.050 0.000 1.226 187 G CA 2.045 47.173 45.100 0.046 0.000 0.997 187 G HN 1.435 nan 8.290 nan 0.000 0.551 188 C N 0.433 119.666 119.300 -0.111 0.000 2.429 188 C HA 0.023 4.496 4.460 0.023 0.000 0.277 188 C C 2.625 177.698 174.990 0.138 0.000 1.262 188 C CA 1.661 60.510 59.018 -0.282 0.000 1.733 188 C CB -1.430 25.625 27.740 -1.141 0.000 2.010 188 C HN 0.664 nan 8.230 nan 0.000 0.483 189 D N -0.526 120.052 120.400 0.297 0.000 2.133 189 D HA -0.175 4.479 4.640 0.023 0.000 0.195 189 D C 1.673 178.169 176.300 0.326 0.000 0.997 189 D CA 1.577 55.863 54.000 0.477 0.000 0.840 189 D CB -0.522 40.463 40.800 0.308 0.000 0.947 189 D HN 0.669 nan 8.370 nan 0.000 0.452 190 Y N 1.609 121.986 120.300 0.128 0.000 2.133 190 Y HA -0.157 4.406 4.550 0.022 0.000 0.287 190 Y C 2.197 178.142 175.900 0.075 0.000 1.134 190 Y CA 1.102 59.244 58.100 0.070 0.000 1.133 190 Y CB -0.367 38.135 38.460 0.070 0.000 0.987 190 Y HN -0.161 nan 8.280 nan 0.000 0.502 191 I N -0.128 120.380 120.570 -0.103 0.000 2.163 191 I HA -0.326 3.858 4.170 0.023 0.000 0.243 191 I C 2.435 178.492 176.117 -0.100 0.000 1.085 191 I CA 1.759 62.957 61.300 -0.169 0.000 1.347 191 I CB -1.744 36.260 38.000 0.008 0.000 1.044 191 I HN 0.314 nan 8.210 nan 0.000 0.408 192 F N 1.944 121.880 119.950 -0.023 0.000 2.069 192 F HA -0.239 4.302 4.527 0.023 0.000 0.298 192 F C 2.829 178.541 175.800 -0.147 0.000 1.113 192 F CA 2.064 60.067 58.000 0.006 0.000 1.214 192 F CB -0.290 38.821 39.000 0.185 0.000 0.978 192 F HN -0.056 nan 8.300 nan 0.000 0.474 193 S N 0.599 116.259 115.700 -0.067 0.000 2.382 193 S HA -0.197 4.287 4.470 0.023 0.000 0.228 193 S C 1.885 176.129 174.600 -0.593 0.000 1.027 193 S CA 1.324 59.261 58.200 -0.439 0.000 0.991 193 S CB -0.682 62.067 63.200 -0.753 0.000 0.823 193 S HN 0.416 nan 8.310 nan 0.000 0.469 194 L N 1.583 122.501 121.223 -0.509 0.000 2.017 194 L HA -0.017 4.337 4.340 0.023 0.000 0.208 194 L C 1.922 178.626 176.870 -0.276 0.000 1.073 194 L CA 1.671 56.285 54.840 -0.377 0.000 0.745 194 L CB -0.421 41.343 42.059 -0.493 0.000 0.894 194 L HN 0.278 nan 8.230 nan 0.000 0.432 195 L N -1.050 120.021 121.223 -0.254 0.000 2.291 195 L HA -0.095 4.259 4.340 0.023 0.000 0.214 195 L C 1.736 178.511 176.870 -0.158 0.000 1.120 195 L CA 1.400 56.155 54.840 -0.141 0.000 0.799 195 L CB -0.713 41.224 42.059 -0.204 0.000 0.925 195 L HN 0.513 nan 8.230 nan 0.000 0.446 196 T N -5.072 109.299 114.554 -0.305 0.000 3.134 196 T HA 0.209 4.573 4.350 0.023 0.000 0.260 196 T C 1.140 175.808 174.700 -0.053 0.000 1.027 196 T CA 0.297 62.245 62.100 -0.253 0.000 0.913 196 T CB 0.559 69.128 68.868 -0.499 0.000 1.046 196 T HN 0.216 nan 8.240 nan 0.000 0.553 197 G N 0.209 109.009 108.800 0.000 0.000 3.774 197 G HA2 0.317 4.290 3.960 0.023 0.000 0.287 197 G HA3 0.317 4.290 3.960 0.023 0.000 0.287 197 G C -0.524 174.411 174.900 0.059 0.000 1.030 197 G CA -0.552 44.641 45.100 0.154 0.000 0.824 197 G HN 0.496 nan 8.290 nan 0.000 0.518 198 Y N 2.011 122.341 120.300 0.049 0.000 2.480 198 Y HA 0.324 4.888 4.550 0.023 0.000 0.341 198 Y C -1.728 174.226 175.900 0.090 0.000 1.031 198 Y CA -1.875 56.260 58.100 0.058 0.000 1.295 198 Y CB 0.844 39.305 38.460 0.002 0.000 1.162 198 Y HN 0.058 nan 8.280 nan 0.000 0.523 199 P HA 0.133 nan 4.420 nan 0.000 0.278 199 P C -0.196 177.216 177.300 0.186 0.000 1.238 199 P CA -0.307 62.913 63.100 0.201 0.000 0.794 199 P CB 1.101 32.917 31.700 0.194 0.000 0.955 200 D N 0.023 120.502 120.400 0.132 0.000 2.149 200 D HA -0.113 4.540 4.640 0.023 0.000 0.198 200 D C 0.138 176.491 176.300 0.088 0.000 0.990 200 D CA 1.495 55.560 54.000 0.108 0.000 0.839 200 D CB 0.207 41.056 40.800 0.082 0.000 0.948 200 D HN 0.502 nan 8.370 nan 0.000 0.460 201 E N -0.424 119.816 120.200 0.068 0.000 2.293 201 E HA 0.280 4.643 4.350 0.023 0.000 0.270 201 E C -2.406 174.183 176.600 -0.018 0.000 0.879 201 E CA -2.074 54.344 56.400 0.030 0.000 0.756 201 E CB 2.289 31.994 29.700 0.008 0.000 1.208 201 E HN -0.087 nan 8.360 nan 0.000 0.428 202 P HA 0.072 nan 4.420 nan 0.000 0.267 202 P C -2.430 174.682 177.300 -0.313 0.000 1.200 202 P CA -0.960 61.927 63.100 -0.355 0.000 0.772 202 P CB -0.395 31.118 31.700 -0.313 0.000 0.855 203 P HA 0.026 nan 4.420 nan 0.000 0.267 203 P C -0.258 176.939 177.300 -0.170 0.000 1.200 203 P CA -0.001 62.957 63.100 -0.236 0.000 0.772 203 P CB 0.244 31.807 31.700 -0.228 0.000 0.855 204 A N 1.808 124.569 122.820 -0.098 0.000 2.546 204 A HA 0.410 4.743 4.320 0.023 0.000 0.243 204 A C 1.493 179.041 177.584 -0.059 0.000 1.063 204 A CA 0.802 52.800 52.037 -0.066 0.000 0.757 204 A CB -1.245 17.730 19.000 -0.041 0.000 0.991 204 A HN 0.936 nan 8.150 nan 0.000 0.503 205 G N 1.127 109.898 108.800 -0.049 0.000 2.254 205 G HA2 -0.185 3.789 3.960 0.023 0.000 0.225 205 G HA3 -0.185 3.789 3.960 0.023 0.000 0.225 205 G C 0.256 175.136 174.900 -0.033 0.000 1.003 205 G CA -0.035 45.045 45.100 -0.033 0.000 0.622 205 G HN 1.468 nan 8.290 nan 0.000 0.507 206 V N 2.257 122.135 119.914 -0.060 0.000 2.421 206 V HA 0.534 4.668 4.120 0.023 0.000 0.271 206 V C 0.937 177.018 176.094 -0.022 0.000 1.031 206 V CA 0.409 62.680 62.300 -0.048 0.000 1.032 206 V CB 0.929 32.675 31.823 -0.129 0.000 1.009 206 V HN 1.171 nan 8.190 nan 0.000 0.477 207 A N 6.941 129.767 122.820 0.009 0.000 2.366 207 A HA 0.621 4.954 4.320 0.023 0.000 0.322 207 A C -0.561 177.049 177.584 0.044 0.000 1.397 207 A CA -0.445 51.604 52.037 0.019 0.000 0.984 207 A CB 0.038 19.048 19.000 0.017 0.000 1.149 207 A HN 0.651 nan 8.150 nan 0.000 0.540 208 L N 4.352 125.607 121.223 0.052 0.000 2.331 208 L HA 0.413 4.767 4.340 0.023 0.000 0.278 208 L C -1.884 175.024 176.870 0.062 0.000 1.106 208 L CA -1.539 53.349 54.840 0.080 0.000 0.824 208 L CB 0.377 42.496 42.059 0.100 0.000 1.142 208 L HN 0.468 nan 8.230 nan 0.000 0.443 209 P HA 0.091 nan 4.420 nan 0.000 0.266 209 P C -2.509 174.819 177.300 0.045 0.000 1.193 209 P CA -0.713 62.417 63.100 0.050 0.000 0.770 209 P CB -0.290 31.442 31.700 0.053 0.000 0.836 210 P HA 0.098 nan 4.420 nan 0.000 0.263 210 P C 0.978 178.294 177.300 0.027 0.000 1.195 210 P CA 1.151 64.267 63.100 0.028 0.000 0.762 210 P CB 0.157 31.869 31.700 0.020 0.000 0.799 211 G N 1.764 110.581 108.800 0.027 0.000 2.195 211 G HA2 -0.226 3.748 3.960 0.023 0.000 0.246 211 G HA3 -0.226 3.748 3.960 0.023 0.000 0.246 211 G C 0.480 175.398 174.900 0.031 0.000 0.984 211 G CA 0.001 45.114 45.100 0.023 0.000 0.633 211 G HN 0.577 nan 8.290 nan 0.000 0.525 212 S N 0.710 116.438 115.700 0.047 0.000 2.672 212 S HA 0.680 5.164 4.470 0.023 0.000 0.276 212 S C 0.112 174.764 174.600 0.087 0.000 1.207 212 S CA -0.603 57.634 58.200 0.062 0.000 1.002 212 S CB 1.109 64.356 63.200 0.078 0.000 0.998 212 S HN 0.458 nan 8.310 nan 0.000 0.542 213 N N 0.070 118.836 118.700 0.109 0.000 2.312 213 N HA 0.307 5.060 4.740 0.023 0.000 0.296 213 N C -1.683 173.955 175.510 0.213 0.000 1.193 213 N CA -0.442 52.714 53.050 0.177 0.000 0.773 213 N CB 1.814 40.430 38.487 0.215 0.000 1.435 213 N HN 0.583 nan 8.380 nan 0.000 0.484 214 Y N 1.170 121.555 120.300 0.142 0.000 2.323 214 Y HA 0.360 4.924 4.550 0.023 0.000 0.331 214 Y C -0.529 175.399 175.900 0.047 0.000 1.092 214 Y CA -0.241 57.916 58.100 0.095 0.000 1.150 214 Y CB 0.807 39.312 38.460 0.074 0.000 1.200 214 Y HN 0.434 nan 8.280 nan 0.000 0.472 215 N N 7.361 125.606 118.700 -0.759 0.000 2.503 215 N HA 0.215 4.969 4.740 0.023 0.000 0.287 215 N C -2.622 172.458 175.510 -0.717 0.000 1.096 215 N CA -1.649 51.015 53.050 -0.642 0.000 0.936 215 N CB 2.643 40.746 38.487 -0.638 0.000 1.570 215 N HN 0.354 nan 8.380 nan 0.000 0.504 216 P HA -0.045 nan 4.420 nan 0.000 0.223 216 P C 0.747 177.824 177.300 -0.372 0.000 1.151 216 P CA 1.065 63.873 63.100 -0.487 0.000 0.787 216 P CB 0.189 31.663 31.700 -0.377 0.000 0.788 217 Y N -1.773 118.502 120.300 -0.043 0.000 2.516 217 Y HA 0.105 4.668 4.550 0.023 0.000 0.291 217 Y C 1.397 177.441 175.900 0.239 0.000 1.131 217 Y CA -0.235 57.922 58.100 0.096 0.000 1.281 217 Y CB -0.580 37.920 38.460 0.066 0.000 1.013 217 Y HN -0.155 nan 8.280 nan 0.000 0.554 218 F N 2.966 122.970 119.950 0.090 0.000 2.427 218 F HA 0.346 4.886 4.527 0.023 0.000 0.352 218 F C -2.380 173.439 175.800 0.032 0.000 1.100 218 F CA -4.056 54.006 58.000 0.102 0.000 1.191 218 F CB 0.620 39.621 39.000 0.002 0.000 1.128 218 F HN -0.237 nan 8.300 nan 0.000 0.533 219 P HA 0.183 nan 4.420 nan 0.000 0.262 219 P C 0.385 177.513 177.300 -0.287 0.000 1.199 219 P CA 1.344 64.235 63.100 -0.348 0.000 0.763 219 P CB 0.447 31.900 31.700 -0.411 0.000 0.790 220 G N 3.241 111.980 108.800 -0.102 0.000 2.199 220 G HA2 -0.194 3.780 3.960 0.023 0.000 0.254 220 G HA3 -0.194 3.780 3.960 0.023 0.000 0.254 220 G C 1.022 175.963 174.900 0.068 0.000 0.982 220 G CA 0.311 45.403 45.100 -0.013 0.000 0.632 220 G HN 0.973 nan 8.290 nan 0.000 0.529 221 G N -1.075 107.755 108.800 0.049 0.000 2.304 221 G HA2 -0.053 3.921 3.960 0.023 0.000 0.252 221 G HA3 -0.053 3.921 3.960 0.023 0.000 0.252 221 G C 0.709 175.597 174.900 -0.019 0.000 1.014 221 G CA 1.634 46.672 45.100 -0.103 0.000 0.619 221 G HN 2.292 nan 8.290 nan 0.000 0.525 222 S N 0.534 116.352 115.700 0.197 0.000 2.434 222 S HA 0.709 5.192 4.470 0.023 0.000 0.318 222 S C -0.136 174.567 174.600 0.172 0.000 1.062 222 S CA -0.497 57.812 58.200 0.182 0.000 1.116 222 S CB 0.300 63.605 63.200 0.174 0.000 0.977 222 S HN 0.773 nan 8.310 nan 0.000 0.480 223 I N 4.479 125.027 120.570 -0.037 0.000 2.530 223 I HA 0.626 4.809 4.170 0.023 0.000 0.297 223 I C 0.750 176.783 176.117 -0.139 0.000 1.011 223 I CA -0.687 60.398 61.300 -0.358 0.000 1.107 223 I CB 1.825 39.379 38.000 -0.743 0.000 1.285 223 I HN 0.688 nan 8.210 nan 0.000 0.436 224 A N 7.336 130.069 122.820 -0.145 0.000 2.251 224 A HA 0.176 4.510 4.320 0.023 0.000 0.209 224 A C 0.733 178.295 177.584 -0.037 0.000 1.187 224 A CA 0.080 52.088 52.037 -0.049 0.000 0.823 224 A CB -0.165 18.818 19.000 -0.027 0.000 0.846 224 A HN 0.722 nan 8.150 nan 0.000 0.486 225 M N 0.982 120.557 119.600 -0.042 0.000 2.180 225 M HA 0.617 5.110 4.480 0.023 0.000 0.350 225 M C -0.001 176.312 176.300 0.022 0.000 1.125 225 M CA -0.481 54.819 55.300 0.001 0.000 1.031 225 M CB 1.122 33.747 32.600 0.041 0.000 1.623 225 M HN 0.238 nan 8.290 nan 0.000 0.451 226 A N 4.810 127.583 122.820 -0.080 0.000 2.346 226 A HA 0.344 4.678 4.320 0.023 0.000 0.252 226 A C -0.036 177.176 177.584 -0.620 0.000 1.089 226 A CA -0.532 51.358 52.037 -0.244 0.000 0.797 226 A CB 0.315 19.235 19.000 -0.133 0.000 1.047 226 A HN 0.971 nan 8.150 nan 0.000 0.494 227 R N -0.135 119.674 120.500 -1.152 0.000 2.538 227 R HA 0.177 4.531 4.340 0.023 0.000 0.282 227 R C 0.526 176.502 176.300 -0.541 0.000 1.009 227 R CA 0.858 56.281 56.100 -1.128 0.000 1.063 227 R CB 0.206 29.952 30.300 -0.922 0.000 0.945 227 R HN 0.841 nan 8.270 nan 0.000 0.414 228 V N 2.610 122.242 119.914 -0.470 0.000 3.485 228 V HA 0.266 4.399 4.120 0.023 0.000 0.280 228 V C 0.273 176.159 176.094 -0.346 0.000 1.495 228 V CA -0.197 61.951 62.300 -0.253 0.000 1.018 228 V CB 0.171 31.933 31.823 -0.102 0.000 0.818 228 V HN 0.488 nan 8.190 nan 0.000 0.436 229 L N 2.021 122.915 121.223 -0.548 0.000 2.265 229 L HA 0.634 4.988 4.340 0.023 0.000 0.288 229 L C -0.907 175.519 176.870 -0.740 0.000 1.058 229 L CA -0.069 54.511 54.840 -0.433 0.000 0.809 229 L CB 0.996 42.889 42.059 -0.276 0.000 1.179 229 L HN 0.178 nan 8.230 nan 0.000 0.429 230 F N 0.409 120.319 119.950 -0.067 0.000 2.588 230 F HA 0.310 4.850 4.527 0.022 0.000 0.314 230 F C 0.454 176.218 175.800 -0.059 0.000 1.069 230 F CA -1.072 56.893 58.000 -0.058 0.000 0.931 230 F CB 1.469 40.434 39.000 -0.058 0.000 1.260 230 F HN 0.391 nan 8.300 nan 0.000 0.465 231 D N 2.369 122.852 120.400 0.139 0.000 2.493 231 D HA -0.046 4.607 4.640 0.023 0.000 0.240 231 D C -0.189 176.127 176.300 0.026 0.000 1.142 231 D CA 1.211 55.242 54.000 0.051 0.000 0.872 231 D CB 0.461 41.289 40.800 0.047 0.000 1.173 231 D HN 0.596 nan 8.370 nan 0.000 0.467 232 D N 1.481 121.865 120.400 -0.027 0.000 2.772 232 D HA -0.222 4.431 4.640 0.023 0.000 0.233 232 D C 1.411 177.680 176.300 -0.051 0.000 1.143 232 D CA 0.492 54.459 54.000 -0.054 0.000 0.700 232 D CB -1.006 39.775 40.800 -0.031 0.000 1.076 232 D HN 0.627 nan 8.370 nan 0.000 0.430 233 M N -2.718 116.855 119.600 -0.044 0.000 2.561 233 M HA 0.186 4.680 4.480 0.023 0.000 0.238 233 M C 0.040 176.292 176.300 -0.080 0.000 1.131 233 M CA 0.427 55.708 55.300 -0.033 0.000 1.046 233 M CB 0.753 33.369 32.600 0.026 0.000 1.532 233 M HN -0.141 nan 8.290 nan 0.000 0.497 234 V N 1.061 120.885 119.914 -0.150 0.000 2.760 234 V HA 0.311 4.445 4.120 0.023 0.000 0.309 234 V C -1.042 174.908 176.094 -0.239 0.000 1.077 234 V CA -0.644 61.534 62.300 -0.203 0.000 0.910 234 V CB 2.225 33.864 31.823 -0.307 0.000 1.008 234 V HN 0.284 nan 8.190 nan 0.000 0.424 235 E N 3.422 123.540 120.200 -0.137 0.000 2.042 235 E HA 0.320 4.683 4.350 0.023 0.000 0.260 235 E C -1.046 175.562 176.600 0.013 0.000 0.975 235 E CA -0.423 55.935 56.400 -0.071 0.000 0.799 235 E CB 0.464 30.151 29.700 -0.020 0.000 1.131 235 E HN 0.659 nan 8.360 nan 0.000 0.423 236 Y N 2.426 122.733 120.300 0.012 0.000 2.721 236 Y HA -0.110 4.454 4.550 0.022 0.000 0.329 236 Y C 1.684 177.592 175.900 0.013 0.000 1.211 236 Y CA 0.000 58.108 58.100 0.013 0.000 1.512 236 Y CB 0.730 39.198 38.460 0.013 0.000 1.249 236 Y HN 0.653 nan 8.280 nan 0.000 0.549 237 E N 2.424 122.752 120.200 0.213 0.000 2.333 237 E HA -0.222 4.142 4.350 0.023 0.000 0.198 237 E C 0.723 177.363 176.600 0.068 0.000 1.007 237 E CA 1.292 57.757 56.400 0.108 0.000 0.845 237 E CB 0.120 29.872 29.700 0.087 0.000 0.766 237 E HN 0.825 nan 8.360 nan 0.000 0.507 238 D N -1.813 118.624 120.400 0.062 0.000 2.395 238 D HA 0.080 4.734 4.640 0.023 0.000 0.213 238 D C 1.183 177.508 176.300 0.041 0.000 1.110 238 D CA 0.647 54.660 54.000 0.021 0.000 0.835 238 D CB 0.615 41.394 40.800 -0.035 0.000 0.965 238 D HN 0.253 nan 8.370 nan 0.000 0.505 239 G N 0.306 109.158 108.800 0.088 0.000 2.213 239 G HA2 -0.265 3.708 3.960 0.023 0.000 0.236 239 G HA3 -0.265 3.708 3.960 0.023 0.000 0.236 239 G C 0.490 175.455 174.900 0.110 0.000 0.991 239 G CA 0.235 45.385 45.100 0.083 0.000 0.629 239 G HN 0.424 nan 8.290 nan 0.000 0.517 240 T N 3.739 118.380 114.554 0.145 0.000 2.928 240 T HA 0.429 4.793 4.350 0.023 0.000 0.305 240 T C -2.085 172.767 174.700 0.253 0.000 1.035 240 T CA 0.052 62.256 62.100 0.173 0.000 1.145 240 T CB 1.150 70.086 68.868 0.113 0.000 0.963 240 T HN 0.160 nan 8.240 nan 0.000 0.545 241 P HA 0.220 nan 4.420 nan 0.000 0.264 241 P C -0.571 176.804 177.300 0.126 0.000 1.229 241 P CA -0.231 62.933 63.100 0.108 0.000 0.780 241 P CB 0.126 31.869 31.700 0.072 0.000 0.808 242 A N 3.377 126.202 122.820 0.008 0.000 3.077 242 A HA 0.260 4.594 4.320 0.023 0.000 0.255 242 A C 0.942 178.489 177.584 -0.061 0.000 1.728 242 A CA -0.210 51.740 52.037 -0.145 0.000 1.383 242 A CB -1.236 17.470 19.000 -0.490 0.000 1.097 242 A HN 0.535 nan 8.150 nan 0.000 0.634 243 T N -2.184 112.382 114.554 0.021 0.000 2.802 243 T HA 0.217 4.581 4.350 0.023 0.000 0.305 243 T C 1.559 176.265 174.700 0.010 0.000 1.053 243 T CA 0.391 62.503 62.100 0.019 0.000 1.058 243 T CB 0.762 69.653 68.868 0.038 0.000 0.988 243 T HN 0.785 nan 8.240 nan 0.000 0.539 244 T N -1.267 113.280 114.554 -0.012 0.000 2.821 244 T HA -0.157 4.207 4.350 0.023 0.000 0.267 244 T C 2.171 176.836 174.700 -0.059 0.000 1.046 244 T CA 1.462 63.527 62.100 -0.058 0.000 1.139 244 T CB -1.023 67.782 68.868 -0.104 0.000 0.871 244 T HN 0.804 nan 8.240 nan 0.000 0.454 245 S N 0.595 116.285 115.700 -0.016 0.000 2.436 245 S HA -0.077 4.407 4.470 0.023 0.000 0.228 245 S C 2.237 176.944 174.600 0.178 0.000 1.014 245 S CA 0.981 59.207 58.200 0.043 0.000 0.950 245 S CB -0.507 62.758 63.200 0.109 0.000 0.784 245 S HN 0.571 nan 8.310 nan 0.000 0.504 246 Q N 1.244 121.122 119.800 0.130 0.000 2.083 246 Q HA 0.142 4.495 4.340 0.023 0.000 0.198 246 Q C 2.114 178.252 176.000 0.230 0.000 0.969 246 Q CA 1.670 57.575 55.803 0.171 0.000 0.838 246 Q CB -0.501 28.346 28.738 0.181 0.000 0.900 246 Q HN 0.648 nan 8.270 nan 0.000 0.436 247 M N -0.602 119.112 119.600 0.189 0.000 2.175 247 M HA -0.069 4.424 4.480 0.023 0.000 0.264 247 M C 2.165 178.566 176.300 0.169 0.000 1.063 247 M CA 1.332 56.752 55.300 0.201 0.000 1.119 247 M CB -0.323 32.313 32.600 0.061 0.000 1.377 247 M HN 0.364 nan 8.290 nan 0.000 0.415 248 A N 0.511 123.390 122.820 0.098 0.000 1.877 248 A HA -0.197 4.137 4.320 0.023 0.000 0.216 248 A C 2.229 180.056 177.584 0.405 0.000 1.186 248 A CA 1.735 53.816 52.037 0.074 0.000 0.620 248 A CB -0.692 18.081 19.000 -0.378 0.000 0.822 248 A HN 0.342 nan 8.150 nan 0.000 0.443 249 K N -0.289 120.440 120.400 0.548 0.000 2.103 249 K HA -0.214 4.120 4.320 0.023 0.000 0.207 249 K C 1.173 178.014 176.600 0.401 0.000 1.048 249 K CA 1.981 58.545 56.287 0.461 0.000 0.930 249 K CB -0.352 32.227 32.500 0.132 0.000 0.716 249 K HN 0.446 nan 8.250 nan 0.000 0.444 250 D N 0.203 120.774 120.400 0.284 0.000 2.110 250 D HA -0.115 4.538 4.640 0.023 0.000 0.202 250 D C 2.038 178.480 176.300 0.237 0.000 0.975 250 D CA 1.529 55.657 54.000 0.213 0.000 0.839 250 D CB -0.311 40.579 40.800 0.151 0.000 0.996 250 D HN 0.158 nan 8.370 nan 0.000 0.464 251 V N 0.052 120.115 119.914 0.248 0.000 2.343 251 V HA -0.209 3.924 4.120 0.023 0.000 0.247 251 V C 2.341 178.590 176.094 0.259 0.000 1.051 251 V CA 1.885 64.354 62.300 0.283 0.000 1.036 251 V CB -1.525 30.438 31.823 0.233 0.000 0.654 251 V HN 0.057 nan 8.190 nan 0.000 0.451 252 T N 0.443 115.135 114.554 0.230 0.000 2.746 252 T HA -0.171 4.193 4.350 0.023 0.000 0.267 252 T C 1.977 176.681 174.700 0.007 0.000 1.039 252 T CA 2.268 64.449 62.100 0.135 0.000 1.142 252 T CB -0.541 68.491 68.868 0.274 0.000 0.866 252 T HN 0.661 nan 8.240 nan 0.000 0.444 253 T N 1.724 116.343 114.554 0.108 0.000 2.788 253 T HA -0.039 4.325 4.350 0.023 0.000 0.268 253 T C 1.532 176.112 174.700 -0.200 0.000 1.044 253 T CA 0.890 62.962 62.100 -0.046 0.000 1.139 253 T CB -0.435 68.497 68.868 0.106 0.000 0.867 253 T HN 0.406 nan 8.240 nan 0.000 0.454 254 F N 1.692 121.565 119.950 -0.128 0.000 2.186 254 F HA 0.086 4.626 4.527 0.021 0.000 0.299 254 F C 1.770 177.551 175.800 -0.031 0.000 1.090 254 F CA 0.938 58.895 58.000 -0.072 0.000 1.307 254 F CB -0.478 38.542 39.000 0.033 0.000 1.019 254 F HN 0.052 nan 8.300 nan 0.000 0.489 255 L N -0.052 121.011 121.223 -0.266 0.000 2.217 255 L HA -0.151 4.203 4.340 0.023 0.000 0.211 255 L C 2.213 178.876 176.870 -0.345 0.000 1.107 255 L CA 1.320 55.940 54.840 -0.367 0.000 0.783 255 L CB -0.852 41.111 42.059 -0.160 0.000 0.919 255 L HN 0.293 nan 8.230 nan 0.000 0.442 256 N N -0.386 118.118 118.700 -0.327 0.000 2.188 256 N HA -0.252 4.502 4.740 0.023 0.000 0.184 256 N C 1.897 177.220 175.510 -0.311 0.000 1.018 256 N CA 1.016 53.887 53.050 -0.298 0.000 0.858 256 N CB -0.103 38.193 38.487 -0.318 0.000 0.989 256 N HN 0.342 nan 8.380 nan 0.000 0.426 257 W N 1.348 122.210 121.300 -0.730 0.000 2.381 257 W HA -0.132 4.541 4.660 0.022 0.000 0.301 257 W C 2.176 178.487 176.519 -0.347 0.000 1.205 257 W CA 0.738 57.729 57.345 -0.589 0.000 1.285 257 W CB -0.669 28.312 29.460 -0.798 0.000 1.133 257 W HN 0.088 nan 8.180 nan 0.000 0.521 258 C N 0.711 119.584 119.300 -0.712 0.000 2.413 258 C HA -0.153 4.321 4.460 0.023 0.000 0.276 258 C C 3.056 177.675 174.990 -0.618 0.000 1.236 258 C CA 1.897 60.422 59.018 -0.821 0.000 1.735 258 C CB -1.713 25.641 27.740 -0.644 0.000 2.031 258 C HN 0.507 nan 8.230 nan 0.000 0.474 259 A N -0.259 122.301 122.820 -0.434 0.000 1.968 259 A HA -0.042 4.292 4.320 0.023 0.000 0.217 259 A C 1.143 178.572 177.584 -0.257 0.000 1.169 259 A CA 1.037 52.898 52.037 -0.293 0.000 0.638 259 A CB -0.207 18.667 19.000 -0.210 0.000 0.812 259 A HN 0.751 nan 8.150 nan 0.000 0.446 260 E N -0.385 119.661 120.200 -0.257 0.000 3.568 260 E HA 0.142 4.505 4.350 0.023 0.000 0.213 260 E C -2.213 174.299 176.600 -0.146 0.000 1.197 260 E CA -1.666 54.654 56.400 -0.133 0.000 1.126 260 E CB 0.963 30.668 29.700 0.008 0.000 1.285 260 E HN 0.343 nan 8.360 nan 0.000 0.418 261 P HA -0.192 nan 4.420 nan 0.000 0.226 261 P C 1.112 178.418 177.300 0.011 0.000 1.153 261 P CA 1.112 63.949 63.100 -0.438 0.000 0.777 261 P CB 0.344 31.715 31.700 -0.548 0.000 0.794 262 E N -0.499 119.705 120.200 0.007 0.000 2.479 262 E HA -0.154 4.210 4.350 0.023 0.000 0.193 262 E C 1.743 178.376 176.600 0.054 0.000 1.049 262 E CA 0.134 56.560 56.400 0.043 0.000 0.870 262 E CB -1.297 28.400 29.700 -0.005 0.000 0.944 262 E HN 0.348 nan 8.360 nan 0.000 0.492 263 H N 2.175 121.215 119.070 -0.051 0.000 2.272 263 H HA -0.211 4.358 4.556 0.023 0.000 0.289 263 H C 0.711 175.938 175.328 -0.168 0.000 1.100 263 H CA 2.715 58.644 56.048 -0.198 0.000 1.209 263 H CB 0.177 29.610 29.762 -0.549 0.000 1.348 263 H HN 0.168 nan 8.280 nan 0.000 0.481 264 D N -0.103 120.277 120.400 -0.032 0.000 2.117 264 D HA -0.123 4.531 4.640 0.023 0.000 0.198 264 D C 2.312 178.588 176.300 -0.039 0.000 0.982 264 D CA 1.287 55.270 54.000 -0.027 0.000 0.828 264 D CB -0.440 40.486 40.800 0.211 0.000 0.967 264 D HN 0.459 nan 8.370 nan 0.000 0.464 265 E N 1.089 121.298 120.200 0.016 0.000 2.106 265 E HA -0.155 4.209 4.350 0.023 0.000 0.192 265 E C 2.026 178.605 176.600 -0.034 0.000 0.984 265 E CA 0.940 57.344 56.400 0.007 0.000 0.806 265 E CB -0.063 29.659 29.700 0.037 0.000 0.750 265 E HN 0.173 nan 8.360 nan 0.000 0.458 266 R N 0.414 120.873 120.500 -0.068 0.000 2.091 266 R HA -0.118 4.236 4.340 0.023 0.000 0.238 266 R C 1.990 178.226 176.300 -0.106 0.000 1.136 266 R CA 1.761 57.810 56.100 -0.084 0.000 0.959 266 R CB -0.078 30.162 30.300 -0.101 0.000 0.856 266 R HN 0.035 nan 8.270 nan 0.000 0.437 267 K N -0.108 120.192 120.400 -0.168 0.000 2.217 267 K HA -0.092 4.242 4.320 0.023 0.000 0.202 267 K C 2.246 178.813 176.600 -0.054 0.000 1.051 267 K CA 0.803 57.002 56.287 -0.147 0.000 0.952 267 K CB -0.087 32.269 32.500 -0.240 0.000 0.736 267 K HN 0.205 nan 8.250 nan 0.000 0.453 268 R N 1.269 121.747 120.500 -0.037 0.000 2.075 268 R HA -0.037 4.317 4.340 0.023 0.000 0.232 268 R C 2.228 178.531 176.300 0.004 0.000 1.126 268 R CA 0.908 57.010 56.100 0.003 0.000 0.963 268 R CB -0.133 30.170 30.300 0.006 0.000 0.858 268 R HN 0.130 nan 8.270 nan 0.000 0.435 269 L N -0.444 120.773 121.223 -0.010 0.000 2.083 269 L HA -0.085 4.269 4.340 0.023 0.000 0.209 269 L C 2.527 179.393 176.870 -0.006 0.000 1.083 269 L CA 1.399 56.235 54.840 -0.007 0.000 0.752 269 L CB -0.793 41.259 42.059 -0.012 0.000 0.899 269 L HN 0.436 nan 8.230 nan 0.000 0.433 270 G N 0.253 109.043 108.800 -0.017 0.000 2.422 270 G HA2 -0.282 3.692 3.960 0.023 0.000 0.218 270 G HA3 -0.282 3.692 3.960 0.023 0.000 0.218 270 G C 1.575 176.481 174.900 0.010 0.000 1.146 270 G CA 0.584 45.674 45.100 -0.016 0.000 0.769 270 G HN 0.209 nan 8.290 nan 0.000 0.547 271 L N 0.732 121.976 121.223 0.035 0.000 2.042 271 L HA 0.004 4.357 4.340 0.023 0.000 0.210 271 L C 2.706 179.607 176.870 0.052 0.000 1.076 271 L CA 2.022 56.910 54.840 0.079 0.000 0.749 271 L CB -0.558 41.571 42.059 0.116 0.000 0.893 271 L HN 0.190 nan 8.230 nan 0.000 0.432 272 K N -1.462 118.957 120.400 0.031 0.000 2.025 272 K HA -0.100 4.234 4.320 0.023 0.000 0.207 272 K C 1.888 178.500 176.600 0.019 0.000 1.049 272 K CA 1.837 58.137 56.287 0.021 0.000 0.933 272 K CB -0.529 31.979 32.500 0.013 0.000 0.714 272 K HN 0.343 nan 8.250 nan 0.000 0.438 273 T N 1.126 115.688 114.554 0.014 0.000 2.746 273 T HA -0.107 4.256 4.350 0.023 0.000 0.267 273 T C 2.027 176.736 174.700 0.015 0.000 1.039 273 T CA 1.195 63.301 62.100 0.010 0.000 1.142 273 T CB -0.173 68.696 68.868 0.000 0.000 0.866 273 T HN -0.053 nan 8.240 nan 0.000 0.444 274 V N 0.960 120.885 119.914 0.018 0.000 2.548 274 V HA -0.047 4.086 4.120 0.023 0.000 0.249 274 V C 2.297 178.413 176.094 0.037 0.000 1.055 274 V CA 1.130 63.444 62.300 0.023 0.000 1.065 274 V CB -0.508 31.329 31.823 0.024 0.000 0.681 274 V HN 0.475 nan 8.190 nan 0.000 0.462 275 I N -0.487 120.107 120.570 0.040 0.000 2.233 275 I HA -0.211 3.972 4.170 0.023 0.000 0.243 275 I C 2.223 178.362 176.117 0.036 0.000 1.093 275 I CA 1.665 62.989 61.300 0.041 0.000 1.380 275 I CB -0.178 37.842 38.000 0.034 0.000 1.067 275 I HN 0.221 nan 8.210 nan 0.000 0.413 276 I N 0.382 120.969 120.570 0.029 0.000 2.179 276 I HA -0.304 3.879 4.170 0.023 0.000 0.242 276 I C 2.391 178.532 176.117 0.040 0.000 1.088 276 I CA 1.496 62.812 61.300 0.027 0.000 1.357 276 I CB -0.235 37.776 38.000 0.020 0.000 1.051 276 I HN 0.174 nan 8.210 nan 0.000 0.409 277 L N -0.451 120.797 121.223 0.040 0.000 2.093 277 L HA -0.170 4.184 4.340 0.023 0.000 0.208 277 L C 2.676 179.600 176.870 0.091 0.000 1.085 277 L CA 0.955 55.826 54.840 0.052 0.000 0.755 277 L CB -0.465 41.610 42.059 0.026 0.000 0.904 277 L HN 0.163 nan 8.230 nan 0.000 0.435 278 S N -0.548 115.203 115.700 0.086 0.000 2.359 278 S HA -0.195 4.288 4.470 0.023 0.000 0.224 278 S C 2.213 176.899 174.600 0.143 0.000 1.035 278 S CA 1.751 60.029 58.200 0.130 0.000 1.018 278 S CB -0.129 63.127 63.200 0.095 0.000 0.876 278 S HN 0.382 nan 8.310 nan 0.000 0.448 279 S N 1.351 117.102 115.700 0.085 0.000 2.356 279 S HA -0.004 4.480 4.470 0.023 0.000 0.223 279 S C 1.752 176.388 174.600 0.059 0.000 1.032 279 S CA 0.763 58.995 58.200 0.054 0.000 1.005 279 S CB -0.399 62.817 63.200 0.027 0.000 0.867 279 S HN 0.199 nan 8.310 nan 0.000 0.449 280 L N 0.629 121.897 121.223 0.076 0.000 2.079 280 L HA -0.065 4.289 4.340 0.023 0.000 0.210 280 L C 2.059 179.006 176.870 0.128 0.000 1.081 280 L CA 1.602 56.491 54.840 0.082 0.000 0.752 280 L CB -1.334 40.772 42.059 0.078 0.000 0.896 280 L HN 0.367 nan 8.230 nan 0.000 0.433 281 Y N -0.145 120.173 120.300 0.029 0.000 2.114 281 Y HA -0.228 4.336 4.550 0.023 0.000 0.284 281 Y C 2.386 178.315 175.900 0.049 0.000 1.143 281 Y CA 1.582 59.703 58.100 0.034 0.000 1.135 281 Y CB -0.467 38.008 38.460 0.025 0.000 0.980 281 Y HN 0.096 nan 8.280 nan 0.000 0.499 282 L N -0.932 120.216 121.223 -0.125 0.000 2.046 282 L HA -0.236 4.118 4.340 0.023 0.000 0.208 282 L C 2.384 179.210 176.870 -0.073 0.000 1.077 282 L CA 0.708 55.437 54.840 -0.186 0.000 0.747 282 L CB -0.738 41.294 42.059 -0.045 0.000 0.896 282 L HN 0.258 nan 8.230 nan 0.000 0.432 283 L N 0.037 121.250 121.223 -0.016 0.000 2.046 283 L HA -0.196 4.158 4.340 0.023 0.000 0.208 283 L C 2.941 179.860 176.870 0.080 0.000 1.077 283 L CA 2.268 57.120 54.840 0.021 0.000 0.747 283 L CB -1.085 40.973 42.059 -0.001 0.000 0.896 283 L HN 0.415 nan 8.230 nan 0.000 0.432 284 S N -1.324 114.405 115.700 0.048 0.000 2.402 284 S HA -0.120 4.363 4.470 0.023 0.000 0.229 284 S C 2.112 176.752 174.600 0.066 0.000 1.021 284 S CA 0.879 59.126 58.200 0.078 0.000 0.974 284 S CB -0.659 62.593 63.200 0.086 0.000 0.800 284 S HN 0.400 nan 8.310 nan 0.000 0.484 285 I N -0.112 120.441 120.570 -0.029 0.000 2.127 285 I HA -0.167 4.017 4.170 0.023 0.000 0.241 285 I C 2.451 178.600 176.117 0.054 0.000 1.075 285 I CA 1.835 63.101 61.300 -0.057 0.000 1.334 285 I CB -0.382 37.501 38.000 -0.195 0.000 1.040 285 I HN 0.405 nan 8.210 nan 0.000 0.405 286 W N 0.894 122.163 121.300 -0.051 0.000 2.335 286 W HA -0.217 4.457 4.660 0.023 0.000 0.311 286 W C 2.484 179.042 176.519 0.065 0.000 1.213 286 W CA 1.525 58.870 57.345 0.000 0.000 1.274 286 W CB -0.190 29.256 29.460 -0.022 0.000 1.148 286 W HN -0.171 nan 8.180 nan 0.000 0.498 287 V N 1.167 121.371 119.914 0.482 0.000 2.407 287 V HA -0.309 3.825 4.120 0.023 0.000 0.248 287 V C 2.565 178.850 176.094 0.317 0.000 1.055 287 V CA 2.126 64.675 62.300 0.415 0.000 1.049 287 V CB -0.912 31.072 31.823 0.268 0.000 0.662 287 V HN 0.137 nan 8.190 nan 0.000 0.455 288 K N 0.833 121.364 120.400 0.218 0.000 2.025 288 K HA -0.194 4.140 4.320 0.023 0.000 0.207 288 K C 2.182 178.908 176.600 0.209 0.000 1.049 288 K CA 1.679 58.096 56.287 0.218 0.000 0.933 288 K CB -0.218 32.334 32.500 0.087 0.000 0.714 288 K HN 0.407 nan 8.250 nan 0.000 0.438 289 K N -0.309 120.121 120.400 0.050 0.000 2.063 289 K HA -0.168 4.166 4.320 0.023 0.000 0.208 289 K C 2.157 178.756 176.600 -0.002 0.000 1.048 289 K CA 1.724 57.991 56.287 -0.033 0.000 0.928 289 K CB -0.335 32.045 32.500 -0.200 0.000 0.713 289 K HN 0.141 nan 8.250 nan 0.000 0.442 290 F N 2.222 122.070 119.950 -0.170 0.000 2.102 290 F HA -0.196 4.345 4.527 0.023 0.000 0.298 290 F C 1.838 177.647 175.800 0.016 0.000 1.105 290 F CA 1.551 59.473 58.000 -0.129 0.000 1.239 290 F CB 0.071 39.034 39.000 -0.063 0.000 0.991 290 F HN -0.173 nan 8.300 nan 0.000 0.474 291 K N -1.263 119.239 120.400 0.170 0.000 2.362 291 K HA -0.184 4.150 4.320 0.023 0.000 0.200 291 K C 1.273 177.827 176.600 -0.077 0.000 1.046 291 K CA 1.287 57.598 56.287 0.040 0.000 0.952 291 K CB -0.330 32.283 32.500 0.188 0.000 0.753 291 K HN 0.391 nan 8.250 nan 0.000 0.466 292 W N -0.117 121.116 121.300 -0.112 0.000 3.211 292 W HA 0.222 4.895 4.660 0.023 0.000 0.292 292 W C 1.898 178.337 176.519 -0.134 0.000 1.268 292 W CA -0.060 57.225 57.345 -0.099 0.000 1.702 292 W CB 0.153 29.576 29.460 -0.062 0.000 1.092 292 W HN 0.006 nan 8.180 nan 0.000 0.643 293 A N 0.249 123.045 122.820 -0.040 0.000 1.933 293 A HA -0.074 4.260 4.320 0.023 0.000 0.218 293 A C 2.294 179.821 177.584 -0.095 0.000 1.175 293 A CA 1.983 53.968 52.037 -0.087 0.000 0.628 293 A CB -1.247 17.641 19.000 -0.188 0.000 0.814 293 A HN 0.279 nan 8.150 nan 0.000 0.444 294 G N -0.198 108.511 108.800 -0.151 0.000 2.422 294 G HA2 -0.144 3.829 3.960 0.023 0.000 0.218 294 G HA3 -0.144 3.829 3.960 0.023 0.000 0.218 294 G C 1.358 176.202 174.900 -0.094 0.000 1.146 294 G CA 1.147 46.166 45.100 -0.135 0.000 0.769 294 G HN 0.382 nan 8.290 nan 0.000 0.547 295 I N 0.448 120.972 120.570 -0.078 0.000 2.406 295 I HA 0.022 4.206 4.170 0.023 0.000 0.249 295 I C 2.473 178.639 176.117 0.081 0.000 1.122 295 I CA 0.841 62.127 61.300 -0.024 0.000 1.431 295 I CB -0.584 37.352 38.000 -0.106 0.000 1.087 295 I HN 0.102 nan 8.210 nan 0.000 0.424 296 K N 0.588 121.060 120.400 0.120 0.000 2.148 296 K HA -0.073 4.261 4.320 0.023 0.000 0.204 296 K C 1.692 178.327 176.600 0.057 0.000 1.050 296 K CA 1.700 58.058 56.287 0.117 0.000 0.942 296 K CB -0.282 32.283 32.500 0.108 0.000 0.724 296 K HN 0.440 nan 8.250 nan 0.000 0.446 297 T N -1.748 112.817 114.554 0.018 0.000 3.105 297 T HA 0.122 4.486 4.350 0.023 0.000 0.253 297 T C 0.725 175.413 174.700 -0.020 0.000 1.047 297 T CA -0.430 61.668 62.100 -0.002 0.000 0.944 297 T CB 0.155 69.009 68.868 -0.023 0.000 1.016 297 T HN 0.015 nan 8.240 nan 0.000 0.544 298 R N 2.063 122.548 120.500 -0.024 0.000 2.638 298 R HA 0.142 4.496 4.340 0.023 0.000 0.268 298 R C -0.482 175.772 176.300 -0.077 0.000 1.006 298 R CA 0.464 56.510 56.100 -0.091 0.000 1.088 298 R CB 0.323 30.573 30.300 -0.083 0.000 0.950 298 R HN 0.280 nan 8.270 nan 0.000 0.419 299 K N 4.101 124.385 120.400 -0.193 0.000 2.378 299 K HA 0.314 4.648 4.320 0.023 0.000 0.252 299 K C -1.199 175.240 176.600 -0.270 0.000 0.931 299 K CA -0.616 55.611 56.287 -0.101 0.000 0.794 299 K CB 1.771 34.243 32.500 -0.046 0.000 1.181 299 K HN 0.298 nan 8.250 nan 0.000 0.425 300 F N 0.912 120.869 119.950 0.013 0.000 2.492 300 F HA 0.438 4.979 4.527 0.023 0.000 0.327 300 F C 0.203 176.029 175.800 0.043 0.000 1.079 300 F CA -0.946 57.068 58.000 0.024 0.000 0.967 300 F CB 1.925 40.934 39.000 0.015 0.000 1.169 300 F HN 0.190 nan 8.300 nan 0.000 0.472 301 V N 0.301 120.354 119.914 0.231 0.000 2.789 301 V HA 0.613 4.747 4.120 0.023 0.000 0.311 301 V C -1.573 174.689 176.094 0.281 0.000 1.073 301 V CA -0.916 61.503 62.300 0.199 0.000 0.921 301 V CB 1.875 33.763 31.823 0.108 0.000 1.009 301 V HN 0.602 nan 8.190 nan 0.000 0.426 302 F N 4.138 124.128 119.950 0.068 0.000 2.444 302 F HA 0.681 5.222 4.527 0.023 0.000 0.342 302 F C -0.224 175.595 175.800 0.031 0.000 1.121 302 F CA -1.174 56.856 58.000 0.049 0.000 0.997 302 F CB 1.687 40.708 39.000 0.035 0.000 1.130 302 F HN 0.646 nan 8.300 nan 0.000 0.454 303 N N 7.690 126.188 118.700 -0.336 0.000 2.626 303 N HA 0.278 5.032 4.740 0.023 0.000 0.249 303 N C -2.794 172.300 175.510 -0.694 0.000 1.021 303 N CA -1.246 51.548 53.050 -0.426 0.000 0.886 303 N CB 1.434 39.817 38.487 -0.173 0.000 1.149 303 N HN 0.324 nan 8.380 nan 0.000 0.517 304 P HA 0.186 nan 4.420 nan 0.000 0.263 304 P C -2.377 174.741 177.300 -0.303 0.000 1.195 304 P CA -0.631 62.004 63.100 -0.775 0.000 0.762 304 P CB -0.219 31.178 31.700 -0.505 0.000 0.799 305 P HA 0.239 nan 4.420 nan 0.000 0.276 305 P C -0.447 176.824 177.300 -0.048 0.000 1.230 305 P CA -0.299 62.760 63.100 -0.069 0.000 0.776 305 P CB 0.837 32.533 31.700 -0.006 0.000 0.888 306 K N 0.000 120.375 120.400 -0.042 0.000 2.780 306 K HA 0.000 4.334 4.320 0.023 0.000 0.191 306 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 306 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 306 K HN 0.000 nan 8.250 nan 0.000 0.543