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 2xs3_1_B DATA FIRST_RESID 35 DATA SEQUENCE YVLQGSKWNK TTLKYYIYNS SSHLTTTERE NAIRSAFALW SDKSTLSFIQ DATA SEQUENCE VYNPNQADIK IKWEKGNHGD GYPFDGNTGI LAHAFYPPPA GGNYAGHLHF DATA SEQUENCE DDDENWSING SGIDLITVAA HEIGHLLGIE HSNVSSALMY PYYTGIKRQL DATA SEQUENCE DNDDCLAVWD LYGYPF 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 35 Y HA 0.000 nan 4.550 nan 0.000 0.201 35 Y C 0.000 175.940 175.900 0.067 0.000 1.272 35 Y CA 0.000 58.147 58.100 0.078 0.000 1.940 35 Y CB 0.000 38.501 38.460 0.068 0.000 1.050 36 V N 3.274 123.264 119.914 0.126 0.000 2.680 36 V HA 0.605 4.730 4.120 0.008 0.000 0.309 36 V C -0.425 175.751 176.094 0.136 0.000 1.052 36 V CA -0.934 61.386 62.300 0.034 0.000 0.908 36 V CB 1.866 33.703 31.823 0.024 0.000 1.001 36 V HN 0.784 nan 8.190 nan 0.000 0.431 37 L N 2.612 123.881 121.223 0.078 0.000 2.325 37 L HA 0.465 4.810 4.340 0.008 0.000 0.278 37 L C 1.176 178.009 176.870 -0.061 0.000 1.023 37 L CA -0.420 54.453 54.840 0.056 0.000 0.811 37 L CB 1.835 43.939 42.059 0.075 0.000 1.249 37 L HN 0.703 nan 8.230 nan 0.000 0.431 38 Q N 1.818 121.534 119.800 -0.141 0.000 2.083 38 Q HA -0.058 4.287 4.340 0.008 0.000 0.198 38 Q C 1.093 176.935 176.000 -0.263 0.000 0.969 38 Q CA 1.795 57.395 55.803 -0.337 0.000 0.838 38 Q CB 0.467 28.762 28.738 -0.740 0.000 0.900 38 Q HN 1.061 nan 8.270 nan 0.000 0.436 39 G N -0.517 108.173 108.800 -0.183 0.000 2.905 39 G HA2 -0.144 3.821 3.960 0.008 0.000 0.196 39 G HA3 -0.144 3.821 3.960 0.008 0.000 0.196 39 G C 0.101 174.925 174.900 -0.126 0.000 1.044 39 G CA 0.151 45.168 45.100 -0.138 0.000 0.778 39 G HN 0.317 nan 8.290 nan 0.000 0.474 40 S N 1.254 116.859 115.700 -0.157 0.000 2.654 40 S HA 0.724 5.199 4.470 0.008 0.000 0.283 40 S C -0.100 174.424 174.600 -0.127 0.000 1.180 40 S CA 0.264 58.380 58.200 -0.140 0.000 1.021 40 S CB 1.737 64.843 63.200 -0.157 0.000 1.018 40 S HN 0.912 nan 8.310 nan 0.000 0.532 41 K N 0.001 120.318 120.400 -0.138 0.000 2.615 41 K HA 0.325 4.650 4.320 0.008 0.000 0.291 41 K C -1.919 174.641 176.600 -0.066 0.000 1.017 41 K CA -1.013 55.236 56.287 -0.063 0.000 0.882 41 K CB 0.659 33.166 32.500 0.011 0.000 1.522 41 K HN 0.534 nan 8.250 nan 0.000 0.412 42 W N 1.230 122.696 121.300 0.277 0.000 2.261 42 W HA 0.283 4.945 4.660 0.003 0.000 0.323 42 W C 0.584 177.219 176.519 0.193 0.000 1.243 42 W CA -0.426 57.034 57.345 0.191 0.000 1.210 42 W CB 0.717 30.252 29.460 0.124 0.000 1.149 42 W HN 0.616 nan 8.180 nan 0.000 0.562 43 N N 2.506 121.422 118.700 0.359 0.000 2.362 43 N HA 0.018 4.763 4.740 0.008 0.000 0.204 43 N C -0.617 175.005 175.510 0.187 0.000 1.166 43 N CA 0.191 53.378 53.050 0.228 0.000 0.831 43 N CB -0.082 38.496 38.487 0.152 0.000 1.008 43 N HN 0.420 nan 8.380 nan 0.000 0.472 44 K N -3.703 116.816 120.400 0.198 0.000 2.555 44 K HA 0.399 4.724 4.320 0.008 0.000 0.279 44 K C -0.083 176.487 176.600 -0.050 0.000 0.986 44 K CA -0.815 55.509 56.287 0.062 0.000 0.880 44 K CB 1.122 33.634 32.500 0.020 0.000 1.474 44 K HN -0.258 nan 8.250 nan 0.000 0.433 45 T N -0.344 114.135 114.554 -0.125 0.000 2.990 45 T HA 0.147 4.502 4.350 0.008 0.000 0.250 45 T C -0.324 174.180 174.700 -0.327 0.000 1.041 45 T CA 0.494 62.458 62.100 -0.228 0.000 1.010 45 T CB 0.178 68.966 68.868 -0.133 0.000 1.003 45 T HN 0.625 nan 8.240 nan 0.000 0.499 46 T N 2.981 117.373 114.554 -0.270 0.000 2.756 46 T HA 0.632 4.987 4.350 0.008 0.000 0.290 46 T C -0.764 173.746 174.700 -0.317 0.000 0.985 46 T CA -0.339 61.583 62.100 -0.296 0.000 0.955 46 T CB 0.956 69.707 68.868 -0.195 0.000 0.930 46 T HN 0.182 nan 8.240 nan 0.000 0.451 47 L N 3.457 124.453 121.223 -0.378 0.000 2.346 47 L HA 0.558 4.903 4.340 0.008 0.000 0.276 47 L C 0.136 176.893 176.870 -0.188 0.000 1.006 47 L CA -1.029 53.605 54.840 -0.344 0.000 0.817 47 L CB 1.831 43.654 42.059 -0.393 0.000 1.272 47 L HN 0.358 nan 8.230 nan 0.000 0.421 48 K N 2.737 123.023 120.400 -0.189 0.000 2.185 48 K HA 0.478 4.803 4.320 0.008 0.000 0.269 48 K C -1.304 175.245 176.600 -0.086 0.000 0.987 48 K CA -0.545 55.641 56.287 -0.169 0.000 0.865 48 K CB 1.459 33.862 32.500 -0.161 0.000 1.090 48 K HN 0.406 nan 8.250 nan 0.000 0.450 49 Y N 0.069 120.254 120.300 -0.191 0.000 2.485 49 Y HA 0.552 5.107 4.550 0.007 0.000 0.345 49 Y C -1.288 174.573 175.900 -0.064 0.000 0.998 49 Y CA -1.506 56.526 58.100 -0.113 0.000 1.059 49 Y CB 0.925 39.293 38.460 -0.154 0.000 1.234 49 Y HN 0.547 nan 8.280 nan 0.000 0.461 50 Y N 3.472 123.791 120.300 0.030 0.000 2.446 50 Y HA 0.719 5.274 4.550 0.008 0.000 0.345 50 Y C -1.480 174.486 175.900 0.111 0.000 0.984 50 Y CA -1.610 56.442 58.100 -0.080 0.000 1.058 50 Y CB 1.494 39.855 38.460 -0.164 0.000 1.220 50 Y HN 0.733 nan 8.280 nan 0.000 0.455 51 I N 6.923 127.181 120.570 -0.521 0.000 2.355 51 I HA 0.205 4.380 4.170 0.008 0.000 0.288 51 I C -1.078 174.875 176.117 -0.274 0.000 0.999 51 I CA -0.764 60.473 61.300 -0.104 0.000 1.163 51 I CB 0.695 38.733 38.000 0.064 0.000 1.316 51 I HN 0.582 nan 8.210 nan 0.000 0.454 52 Y N 5.075 125.475 120.300 0.167 0.000 2.511 52 Y HA 0.009 4.564 4.550 0.008 0.000 0.332 52 Y C 1.561 177.584 175.900 0.206 0.000 1.177 52 Y CA 0.406 58.683 58.100 0.296 0.000 1.422 52 Y CB 0.234 38.911 38.460 0.361 0.000 1.271 52 Y HN 0.541 nan 8.280 nan 0.000 0.550 53 N N 0.275 119.149 118.700 0.289 0.000 2.381 53 N HA -0.119 4.626 4.740 0.008 0.000 0.182 53 N C 0.650 176.229 175.510 0.116 0.000 1.025 53 N CA 0.272 53.410 53.050 0.148 0.000 0.888 53 N CB 0.107 38.669 38.487 0.126 0.000 0.965 53 N HN 0.388 nan 8.380 nan 0.000 0.438 54 S N -0.121 115.691 115.700 0.186 0.000 2.640 54 S HA 0.197 4.672 4.470 0.008 0.000 0.262 54 S C 0.022 174.650 174.600 0.045 0.000 1.232 54 S CA -0.319 57.953 58.200 0.121 0.000 0.988 54 S CB 0.555 63.851 63.200 0.161 0.000 1.034 54 S HN 0.238 nan 8.310 nan 0.000 0.569 55 S N 0.621 116.342 115.700 0.036 0.000 3.644 55 S HA -0.102 4.373 4.470 0.008 0.000 0.584 55 S C 0.398 174.925 174.600 -0.121 0.000 0.658 55 S CA 0.387 58.576 58.200 -0.018 0.000 1.414 55 S CB -1.380 61.827 63.200 0.011 0.000 0.901 55 S HN 0.669 nan 8.310 nan 0.000 0.867 56 S N 1.359 117.031 115.700 -0.047 0.000 2.754 56 S HA 0.001 4.476 4.470 0.008 0.000 0.223 56 S C 1.498 176.089 174.600 -0.015 0.000 0.951 56 S CA 0.270 58.435 58.200 -0.058 0.000 0.954 56 S CB -0.076 63.109 63.200 -0.023 0.000 0.780 56 S HN 0.813 nan 8.310 nan 0.000 0.509 57 H N 2.542 121.540 119.070 -0.120 0.000 2.252 57 H HA -0.025 4.536 4.556 0.008 0.000 0.292 57 H C 0.400 175.674 175.328 -0.091 0.000 1.082 57 H CA 1.515 57.516 56.048 -0.079 0.000 1.229 57 H CB -0.373 29.368 29.762 -0.035 0.000 1.353 57 H HN 0.334 nan 8.280 nan 0.000 0.488 58 L N 0.229 121.246 121.223 -0.343 0.000 2.360 58 L HA 0.204 4.549 4.340 0.008 0.000 0.271 58 L C 1.017 177.746 176.870 -0.235 0.000 1.057 58 L CA -0.422 54.216 54.840 -0.336 0.000 0.803 58 L CB 1.443 43.273 42.059 -0.381 0.000 1.207 58 L HN 0.187 nan 8.230 nan 0.000 0.445 59 T N -0.718 113.733 114.554 -0.171 0.000 2.734 59 T HA -0.008 4.347 4.350 0.008 0.000 0.314 59 T C 1.378 175.985 174.700 -0.155 0.000 1.057 59 T CA 0.247 62.268 62.100 -0.131 0.000 1.047 59 T CB 0.801 69.616 68.868 -0.088 0.000 0.991 59 T HN 0.891 nan 8.240 nan 0.000 0.540 60 T N 0.130 114.615 114.554 -0.116 0.000 2.821 60 T HA -0.089 4.266 4.350 0.008 0.000 0.267 60 T C 1.986 176.642 174.700 -0.073 0.000 1.046 60 T CA 1.735 63.772 62.100 -0.105 0.000 1.139 60 T CB -1.048 67.784 68.868 -0.060 0.000 0.871 60 T HN 0.681 nan 8.240 nan 0.000 0.454 61 T N 2.162 116.683 114.554 -0.055 0.000 2.699 61 T HA -0.118 4.237 4.350 0.008 0.000 0.268 61 T C 1.863 176.536 174.700 -0.045 0.000 1.036 61 T CA 1.804 63.883 62.100 -0.035 0.000 1.147 61 T CB -0.384 68.466 68.868 -0.030 0.000 0.862 61 T HN 0.595 nan 8.240 nan 0.000 0.446 62 E N 0.363 120.515 120.200 -0.079 0.000 2.152 62 E HA -0.020 4.336 4.350 0.008 0.000 0.192 62 E C 2.587 179.123 176.600 -0.107 0.000 0.983 62 E CA 0.574 56.920 56.400 -0.090 0.000 0.818 62 E CB 0.018 29.647 29.700 -0.117 0.000 0.758 62 E HN 0.409 nan 8.360 nan 0.000 0.467 63 R N 0.565 120.974 120.500 -0.153 0.000 2.075 63 R HA -0.060 4.285 4.340 0.008 0.000 0.226 63 R C 2.172 178.455 176.300 -0.028 0.000 1.114 63 R CA 0.911 56.912 56.100 -0.165 0.000 0.972 63 R CB -0.105 29.976 30.300 -0.366 0.000 0.869 63 R HN 0.149 nan 8.270 nan 0.000 0.437 64 E N 0.952 121.151 120.200 -0.002 0.000 2.023 64 E HA -0.197 4.158 4.350 0.008 0.000 0.196 64 E C 1.736 178.383 176.600 0.078 0.000 1.003 64 E CA 1.451 57.894 56.400 0.071 0.000 0.809 64 E CB -0.107 29.634 29.700 0.070 0.000 0.755 64 E HN 0.369 nan 8.360 nan 0.000 0.449 65 N N -0.104 118.620 118.700 0.040 0.000 2.094 65 N HA -0.217 4.528 4.740 0.008 0.000 0.191 65 N C 1.856 177.387 175.510 0.035 0.000 1.023 65 N CA 0.826 53.900 53.050 0.040 0.000 0.857 65 N CB -0.129 38.367 38.487 0.016 0.000 1.013 65 N HN 0.112 nan 8.380 nan 0.000 0.426 66 A N 1.429 124.252 122.820 0.005 0.000 1.873 66 A HA -0.101 4.224 4.320 0.008 0.000 0.215 66 A C 2.036 179.613 177.584 -0.011 0.000 1.186 66 A CA 0.999 53.028 52.037 -0.013 0.000 0.616 66 A CB -0.380 18.590 19.000 -0.050 0.000 0.823 66 A HN 0.141 nan 8.150 nan 0.000 0.442 67 I N -0.216 120.359 120.570 0.008 0.000 2.394 67 I HA -0.153 4.022 4.170 0.008 0.000 0.251 67 I C 2.501 178.643 176.117 0.041 0.000 1.136 67 I CA 1.261 62.550 61.300 -0.018 0.000 1.425 67 I CB -1.188 36.850 38.000 0.062 0.000 1.079 67 I HN 0.350 nan 8.210 nan 0.000 0.425 68 R N 0.054 120.641 120.500 0.145 0.000 2.092 68 R HA -0.082 4.263 4.340 0.008 0.000 0.231 68 R C 2.474 178.872 176.300 0.164 0.000 1.119 68 R CA 1.476 57.709 56.100 0.223 0.000 0.970 68 R CB -0.187 30.236 30.300 0.205 0.000 0.864 68 R HN 0.252 nan 8.270 nan 0.000 0.440 69 S N 0.768 116.521 115.700 0.089 0.000 2.368 69 S HA -0.136 4.339 4.470 0.008 0.000 0.225 69 S C 2.091 176.713 174.600 0.037 0.000 1.030 69 S CA 1.197 59.434 58.200 0.062 0.000 0.999 69 S CB -0.192 63.028 63.200 0.033 0.000 0.844 69 S HN 0.470 nan 8.310 nan 0.000 0.459 70 A N 1.171 123.974 122.820 -0.027 0.000 1.883 70 A HA -0.090 4.235 4.320 0.008 0.000 0.217 70 A C 1.847 179.389 177.584 -0.069 0.000 1.186 70 A CA 1.517 53.502 52.037 -0.087 0.000 0.624 70 A CB -1.002 17.884 19.000 -0.190 0.000 0.822 70 A HN 0.444 nan 8.150 nan 0.000 0.444 71 F N 0.190 120.079 119.950 -0.102 0.000 2.161 71 F HA -0.123 4.409 4.527 0.008 0.000 0.300 71 F C 2.759 178.638 175.800 0.132 0.000 1.089 71 F CA 0.886 58.759 58.000 -0.211 0.000 1.282 71 F CB -0.592 38.135 39.000 -0.455 0.000 1.010 71 F HN 0.266 nan 8.300 nan 0.000 0.485 72 A N 0.010 123.005 122.820 0.292 0.000 1.930 72 A HA -0.109 4.216 4.320 0.008 0.000 0.217 72 A C 2.246 179.941 177.584 0.184 0.000 1.175 72 A CA 1.234 53.420 52.037 0.249 0.000 0.627 72 A CB -1.029 18.069 19.000 0.164 0.000 0.815 72 A HN 0.385 nan 8.150 nan 0.000 0.443 73 L N -2.584 118.693 121.223 0.089 0.000 2.042 73 L HA -0.238 4.107 4.340 0.008 0.000 0.210 73 L C 2.593 179.423 176.870 -0.067 0.000 1.076 73 L CA 1.525 56.326 54.840 -0.065 0.000 0.749 73 L CB -0.538 41.382 42.059 -0.231 0.000 0.893 73 L HN 0.613 nan 8.230 nan 0.000 0.432 74 W N -0.189 121.189 121.300 0.131 0.000 2.443 74 W HA -0.143 4.522 4.660 0.009 0.000 0.296 74 W C 3.101 179.790 176.519 0.284 0.000 1.202 74 W CA 1.140 58.607 57.345 0.204 0.000 1.312 74 W CB -0.486 29.123 29.460 0.250 0.000 1.120 74 W HN 0.176 nan 8.180 nan 0.000 0.536 75 S N -0.256 115.797 115.700 0.589 0.000 2.402 75 S HA -0.196 4.279 4.470 0.008 0.000 0.229 75 S C 1.324 176.073 174.600 0.247 0.000 1.021 75 S CA 1.680 60.108 58.200 0.380 0.000 0.974 75 S CB -0.555 62.862 63.200 0.362 0.000 0.800 75 S HN 0.091 nan 8.310 nan 0.000 0.484 76 D N 1.427 121.957 120.400 0.217 0.000 2.310 76 D HA 0.065 4.710 4.640 0.008 0.000 0.212 76 D C 1.217 177.615 176.300 0.163 0.000 0.965 76 D CA 0.841 54.934 54.000 0.156 0.000 0.879 76 D CB 0.058 40.920 40.800 0.103 0.000 0.921 76 D HN 0.409 nan 8.370 nan 0.000 0.510 77 K N -0.238 120.284 120.400 0.203 0.000 2.506 77 K HA 0.212 4.537 4.320 0.008 0.000 0.204 77 K C 0.137 176.982 176.600 0.408 0.000 1.045 77 K CA -0.050 56.395 56.287 0.264 0.000 1.074 77 K CB 1.168 33.763 32.500 0.158 0.000 0.842 77 K HN 0.103 nan 8.250 nan 0.000 0.514 78 S N -1.064 114.823 115.700 0.313 0.000 2.720 78 S HA 0.254 4.729 4.470 0.008 0.000 0.287 78 S C 0.803 175.494 174.600 0.152 0.000 1.168 78 S CA -0.443 57.947 58.200 0.317 0.000 0.832 78 S CB 1.320 64.732 63.200 0.353 0.000 1.166 78 S HN 0.050 nan 8.310 nan 0.000 0.493 79 T N -0.539 114.082 114.554 0.112 0.000 3.148 79 T HA 0.293 4.648 4.350 0.008 0.000 0.253 79 T C 0.528 175.168 174.700 -0.099 0.000 1.134 79 T CA 0.009 62.108 62.100 -0.001 0.000 1.051 79 T CB -0.859 68.025 68.868 0.026 0.000 0.959 79 T HN 0.471 nan 8.240 nan 0.000 0.525 80 L N 1.691 122.830 121.223 -0.140 0.000 2.375 80 L HA 0.509 4.854 4.340 0.008 0.000 0.271 80 L C 0.077 176.656 176.870 -0.486 0.000 1.107 80 L CA -0.624 53.964 54.840 -0.420 0.000 0.806 80 L CB 1.215 42.941 42.059 -0.554 0.000 1.146 80 L HN 0.086 nan 8.230 nan 0.000 0.447 81 S N 1.456 116.766 115.700 -0.648 0.000 2.542 81 S HA 0.717 5.192 4.470 0.008 0.000 0.293 81 S C -1.040 173.118 174.600 -0.736 0.000 1.089 81 S CA -0.495 57.397 58.200 -0.513 0.000 0.961 81 S CB 1.524 64.570 63.200 -0.255 0.000 1.062 81 S HN 0.243 nan 8.310 nan 0.000 0.483 82 F N 2.755 122.643 119.950 -0.104 0.000 2.496 82 F HA 0.525 5.058 4.527 0.010 0.000 0.341 82 F C 0.038 175.774 175.800 -0.106 0.000 1.134 82 F CA -0.975 56.912 58.000 -0.189 0.000 0.968 82 F CB 1.044 39.788 39.000 -0.427 0.000 1.205 82 F HN 0.453 nan 8.300 nan 0.000 0.436 83 I N 0.516 121.051 120.570 -0.057 0.000 2.404 83 I HA 0.548 4.723 4.170 0.008 0.000 0.293 83 I C -0.700 175.058 176.117 -0.599 0.000 0.992 83 I CA -0.833 60.341 61.300 -0.209 0.000 1.149 83 I CB 1.900 39.803 38.000 -0.161 0.000 1.315 83 I HN 0.584 nan 8.210 nan 0.000 0.446 84 Q N 5.443 124.787 119.800 -0.760 0.000 2.288 84 Q HA 0.467 4.812 4.340 0.008 0.000 0.258 84 Q C -0.661 174.889 176.000 -0.749 0.000 0.957 84 Q CA -0.625 54.477 55.803 -1.168 0.000 0.919 84 Q CB 1.530 29.744 28.738 -0.874 0.000 1.185 84 Q HN 0.742 nan 8.270 nan 0.000 0.408 85 V N 1.763 121.254 119.914 -0.706 0.000 3.093 85 V HA 0.408 4.533 4.120 0.008 0.000 0.320 85 V C -0.710 175.031 176.094 -0.588 0.000 1.093 85 V CA -0.540 61.492 62.300 -0.447 0.000 1.016 85 V CB 1.118 32.830 31.823 -0.184 0.000 1.096 85 V HN 0.845 nan 8.190 nan 0.000 0.452 86 Y N 0.344 120.695 120.300 0.086 0.000 2.706 86 Y HA 0.495 5.050 4.550 0.009 0.000 0.255 86 Y C 0.543 176.566 175.900 0.205 0.000 1.163 86 Y CA -0.437 57.794 58.100 0.218 0.000 1.174 86 Y CB 0.386 38.887 38.460 0.068 0.000 1.200 86 Y HN 0.732 nan 8.280 nan 0.000 0.544 87 N N 0.708 119.472 118.700 0.106 0.000 2.352 87 N HA 0.291 5.036 4.740 0.008 0.000 0.291 87 N C -2.487 172.780 175.510 -0.405 0.000 1.040 87 N CA -2.613 50.336 53.050 -0.168 0.000 0.864 87 N CB 2.443 40.886 38.487 -0.073 0.000 1.440 87 N HN -0.209 nan 8.380 nan 0.000 0.483 88 P HA 0.023 nan 4.420 nan 0.000 0.219 88 P C 0.231 177.391 177.300 -0.234 0.000 1.150 88 P CA 1.230 63.938 63.100 -0.652 0.000 0.814 88 P CB 0.261 31.548 31.700 -0.689 0.000 0.787 89 N N -0.774 117.821 118.700 -0.175 0.000 2.520 89 N HA -0.099 4.646 4.740 0.008 0.000 0.185 89 N C 1.450 176.925 175.510 -0.057 0.000 1.068 89 N CA 0.420 53.423 53.050 -0.079 0.000 0.911 89 N CB -0.286 38.165 38.487 -0.060 0.000 0.961 89 N HN 0.314 nan 8.380 nan 0.000 0.446 90 Q N -0.097 119.658 119.800 -0.075 0.000 2.282 90 Q HA 0.285 4.630 4.340 0.008 0.000 0.206 90 Q C -0.339 175.629 176.000 -0.053 0.000 0.878 90 Q CA -0.274 55.498 55.803 -0.053 0.000 0.944 90 Q CB 0.899 29.606 28.738 -0.052 0.000 1.100 90 Q HN 0.234 nan 8.270 nan 0.000 0.509 91 A N 0.612 123.403 122.820 -0.047 0.000 2.290 91 A HA 0.177 4.502 4.320 0.008 0.000 0.310 91 A C 0.101 177.683 177.584 -0.003 0.000 1.202 91 A CA -0.580 51.440 52.037 -0.028 0.000 0.837 91 A CB 0.574 19.589 19.000 0.024 0.000 1.139 91 A HN 0.099 nan 8.150 nan 0.000 0.509 92 D N 1.452 121.826 120.400 -0.044 0.000 2.149 92 D HA -0.015 4.630 4.640 0.008 0.000 0.201 92 D C 0.209 176.545 176.300 0.059 0.000 0.972 92 D CA 1.543 55.513 54.000 -0.049 0.000 0.835 92 D CB 0.180 40.745 40.800 -0.392 0.000 0.966 92 D HN 0.556 nan 8.370 nan 0.000 0.476 93 I N 1.397 122.001 120.570 0.056 0.000 2.404 93 I HA 0.166 4.341 4.170 0.008 0.000 0.293 93 I C -0.149 176.065 176.117 0.162 0.000 0.992 93 I CA -0.655 60.734 61.300 0.148 0.000 1.149 93 I CB 1.719 39.837 38.000 0.196 0.000 1.315 93 I HN -0.381 nan 8.210 nan 0.000 0.446 94 K N 7.672 128.123 120.400 0.085 0.000 2.292 94 K HA 0.670 4.995 4.320 0.008 0.000 0.257 94 K C -1.034 175.678 176.600 0.186 0.000 0.940 94 K CA -0.610 55.762 56.287 0.142 0.000 0.811 94 K CB 2.694 35.161 32.500 -0.056 0.000 1.120 94 K HN 0.481 nan 8.250 nan 0.000 0.428 95 I N 2.801 123.567 120.570 0.326 0.000 2.465 95 I HA 0.343 4.518 4.170 0.008 0.000 0.291 95 I C -0.635 175.695 176.117 0.355 0.000 1.014 95 I CA -0.694 60.752 61.300 0.244 0.000 1.093 95 I CB 1.657 39.801 38.000 0.241 0.000 1.267 95 I HN 0.409 nan 8.210 nan 0.000 0.431 96 K N 5.400 125.915 120.400 0.192 0.000 2.527 96 K HA 0.420 4.745 4.320 0.008 0.000 0.260 96 K C -1.766 174.857 176.600 0.039 0.000 0.937 96 K CA -0.838 55.586 56.287 0.228 0.000 0.826 96 K CB 2.330 34.862 32.500 0.053 0.000 1.359 96 K HN 0.420 nan 8.250 nan 0.000 0.434 97 W N 2.507 123.888 121.300 0.134 0.000 2.331 97 W HA 0.257 4.922 4.660 0.009 0.000 0.306 97 W C -0.248 176.289 176.519 0.030 0.000 1.162 97 W CA -0.053 57.350 57.345 0.097 0.000 1.232 97 W CB 1.431 30.934 29.460 0.072 0.000 1.235 97 W HN 0.443 nan 8.180 nan 0.000 0.479 98 E N 2.723 122.973 120.200 0.083 0.000 2.266 98 E HA 0.384 4.739 4.350 0.008 0.000 0.268 98 E C -0.785 175.877 176.600 0.103 0.000 0.879 98 E CA -0.870 55.530 56.400 -0.000 0.000 0.762 98 E CB 3.225 32.711 29.700 -0.356 0.000 1.199 98 E HN 0.312 nan 8.360 nan 0.000 0.422 99 K N 0.362 120.855 120.400 0.155 0.000 2.259 99 K HA 0.615 4.941 4.320 0.008 0.000 0.249 99 K C 0.479 177.251 176.600 0.287 0.000 0.942 99 K CA -0.343 56.071 56.287 0.212 0.000 0.816 99 K CB 1.923 34.511 32.500 0.146 0.000 1.155 99 K HN 0.719 nan 8.250 nan 0.000 0.428 100 G N 2.432 111.427 108.800 0.325 0.000 2.594 100 G HA2 -0.369 3.596 3.960 0.008 0.000 0.297 100 G HA3 -0.369 3.596 3.960 0.008 0.000 0.297 100 G C -0.253 174.849 174.900 0.337 0.000 1.273 100 G CA 0.191 45.457 45.100 0.277 0.000 0.974 100 G HN 0.709 nan 8.290 nan 0.000 0.552 101 N N 1.669 120.478 118.700 0.182 0.000 2.420 101 N HA 0.337 5.082 4.740 0.008 0.000 0.262 101 N C 0.873 176.441 175.510 0.096 0.000 1.144 101 N CA 0.555 53.647 53.050 0.070 0.000 0.952 101 N CB 0.116 38.600 38.487 -0.004 0.000 1.081 101 N HN 0.745 nan 8.380 nan 0.000 0.480 102 H N 2.174 121.250 119.070 0.010 0.000 2.767 102 H HA 0.344 4.904 4.556 0.008 0.000 0.260 102 H C 0.879 176.210 175.328 0.005 0.000 1.172 102 H CA 0.048 56.103 56.048 0.011 0.000 1.048 102 H CB 0.128 29.893 29.762 0.005 0.000 1.697 102 H HN 0.667 nan 8.280 nan 0.000 0.606 103 G N 1.802 110.510 108.800 -0.153 0.000 2.659 103 G HA2 -0.297 3.668 3.960 0.008 0.000 0.202 103 G HA3 -0.297 3.668 3.960 0.008 0.000 0.202 103 G C 0.173 175.006 174.900 -0.112 0.000 1.186 103 G CA 0.084 45.149 45.100 -0.059 0.000 0.783 103 G HN 0.632 nan 8.290 nan 0.000 0.521 104 D N 1.004 121.247 120.400 -0.262 0.000 2.380 104 D HA 0.485 5.130 4.640 0.008 0.000 0.254 104 D C 1.442 177.565 176.300 -0.295 0.000 1.288 104 D CA 0.482 54.275 54.000 -0.344 0.000 1.008 104 D CB -0.002 40.524 40.800 -0.457 0.000 1.099 104 D HN 0.807 nan 8.370 nan 0.000 0.537 105 G N -1.797 106.819 108.800 -0.308 0.000 3.448 105 G HA2 0.140 4.105 3.960 0.008 0.000 0.261 105 G HA3 0.140 4.105 3.960 0.008 0.000 0.261 105 G C -0.677 173.780 174.900 -0.738 0.000 1.173 105 G CA -0.327 44.468 45.100 -0.509 0.000 0.835 105 G HN 0.362 nan 8.290 nan 0.000 0.534 106 Y N 0.737 120.855 120.300 -0.304 0.000 2.662 106 Y HA 0.327 4.882 4.550 0.008 0.000 0.358 106 Y C -2.316 173.453 175.900 -0.218 0.000 1.041 106 Y CA -2.576 55.352 58.100 -0.288 0.000 1.184 106 Y CB 1.536 39.693 38.460 -0.506 0.000 1.114 106 Y HN 0.023 nan 8.280 nan 0.000 0.650 107 P HA 0.154 nan 4.420 nan 0.000 0.274 107 P C -0.664 176.642 177.300 0.011 0.000 1.256 107 P CA -0.228 62.850 63.100 -0.037 0.000 0.795 107 P CB 0.939 32.632 31.700 -0.011 0.000 1.038 108 F N 0.370 120.491 119.950 0.286 0.000 2.425 108 F HA 0.260 4.792 4.527 0.008 0.000 0.331 108 F C 0.991 176.854 175.800 0.105 0.000 1.085 108 F CA -0.316 57.783 58.000 0.165 0.000 1.028 108 F CB 0.657 39.718 39.000 0.102 0.000 1.177 108 F HN 0.253 nan 8.300 nan 0.000 0.487 109 D N -0.360 120.214 120.400 0.290 0.000 2.670 109 D HA 0.301 4.946 4.640 0.008 0.000 0.255 109 D C 0.799 177.158 176.300 0.097 0.000 1.286 109 D CA -0.375 53.718 54.000 0.154 0.000 0.830 109 D CB 0.173 41.044 40.800 0.119 0.000 1.065 109 D HN 0.778 nan 8.370 nan 0.000 0.486 110 G N 2.058 110.914 108.800 0.093 0.000 2.417 110 G HA2 -0.346 3.619 3.960 0.008 0.000 0.291 110 G HA3 -0.346 3.619 3.960 0.008 0.000 0.291 110 G C 0.314 175.209 174.900 -0.009 0.000 1.094 110 G CA -0.006 45.117 45.100 0.038 0.000 1.146 110 G HN 0.626 nan 8.290 nan 0.000 0.519 111 N N -1.522 117.149 118.700 -0.048 0.000 2.780 111 N HA -0.215 4.530 4.740 0.008 0.000 0.248 111 N C 0.669 176.131 175.510 -0.081 0.000 1.102 111 N CA 1.728 54.717 53.050 -0.101 0.000 0.697 111 N CB -0.932 37.494 38.487 -0.101 0.000 1.028 111 N HN 0.786 nan 8.380 nan 0.000 0.554 112 T N -2.207 112.317 114.554 -0.049 0.000 2.548 112 T HA 0.485 4.840 4.350 0.008 0.000 0.214 112 T C 1.707 176.389 174.700 -0.031 0.000 0.873 112 T CA 0.167 62.250 62.100 -0.028 0.000 1.180 112 T CB -0.406 68.466 68.868 0.006 0.000 1.960 112 T HN 0.131 nan 8.240 nan 0.000 0.505 113 G N 1.228 110.031 108.800 0.005 0.000 2.511 113 G HA2 -0.031 3.934 3.960 0.008 0.000 0.216 113 G HA3 -0.031 3.934 3.960 0.008 0.000 0.216 113 G C 0.503 175.413 174.900 0.016 0.000 1.218 113 G CA 0.523 45.630 45.100 0.012 0.000 0.788 113 G HN 0.517 nan 8.290 nan 0.000 0.560 114 I N 2.208 122.824 120.570 0.077 0.000 2.505 114 I HA 0.133 4.308 4.170 0.008 0.000 0.287 114 I C 1.207 177.388 176.117 0.106 0.000 1.104 114 I CA 0.145 61.530 61.300 0.141 0.000 1.387 114 I CB 0.926 39.086 38.000 0.267 0.000 1.404 114 I HN 0.108 nan 8.210 nan 0.000 0.528 115 L N 5.604 126.858 121.223 0.051 0.000 2.221 115 L HA 0.295 4.640 4.340 0.008 0.000 0.202 115 L C 0.932 177.871 176.870 0.115 0.000 1.074 115 L CA 0.546 55.390 54.840 0.007 0.000 0.795 115 L CB -0.145 41.910 42.059 -0.007 0.000 0.960 115 L HN 0.736 nan 8.230 nan 0.000 0.458 116 A N -1.266 121.645 122.820 0.151 0.000 2.609 116 A HA 0.657 4.982 4.320 0.008 0.000 0.291 116 A C -1.428 176.196 177.584 0.067 0.000 1.096 116 A CA -0.569 51.481 52.037 0.021 0.000 0.684 116 A CB 1.046 20.001 19.000 -0.076 0.000 1.282 116 A HN 0.315 nan 8.150 nan 0.000 0.412 117 H N -1.049 118.061 119.070 0.068 0.000 3.008 117 H HA 0.880 5.441 4.556 0.008 0.000 0.354 117 H C -0.781 174.380 175.328 -0.277 0.000 1.252 117 H CA -0.694 55.277 56.048 -0.129 0.000 1.117 117 H CB 1.846 31.467 29.762 -0.235 0.000 1.857 117 H HN 1.370 nan 8.280 nan 0.000 0.547 118 A N 1.543 124.250 122.820 -0.188 0.000 2.515 118 A HA 0.580 4.905 4.320 0.008 0.000 0.298 118 A C -1.756 175.525 177.584 -0.506 0.000 1.059 118 A CA -0.731 51.172 52.037 -0.223 0.000 0.698 118 A CB 1.405 20.309 19.000 -0.160 0.000 1.289 118 A HN 0.476 nan 8.150 nan 0.000 0.404 119 F N 0.632 120.393 119.950 -0.315 0.000 2.399 119 F HA 0.558 5.089 4.527 0.008 0.000 0.328 119 F C 0.144 175.781 175.800 -0.271 0.000 1.084 119 F CA -0.108 57.701 58.000 -0.317 0.000 1.053 119 F CB 0.940 39.866 39.000 -0.124 0.000 1.209 119 F HN 0.567 nan 8.300 nan 0.000 0.502 120 Y N 1.563 121.890 120.300 0.044 0.000 2.281 120 Y HA 0.256 4.811 4.550 0.008 0.000 0.337 120 Y C -1.890 173.959 175.900 -0.085 0.000 1.304 120 Y CA -2.130 55.947 58.100 -0.038 0.000 1.465 120 Y CB -0.261 38.137 38.460 -0.104 0.000 1.350 120 Y HN 0.311 nan 8.280 nan 0.000 0.575 121 P HA 0.038 nan 4.420 nan 0.000 0.270 121 P C -2.582 174.505 177.300 -0.355 0.000 1.227 121 P CA -0.885 61.876 63.100 -0.565 0.000 0.788 121 P CB -0.148 31.015 31.700 -0.895 0.000 0.926 122 P HA 0.022 nan 4.420 nan 0.000 0.267 122 P C -1.675 175.517 177.300 -0.181 0.000 1.200 122 P CA -0.776 62.199 63.100 -0.209 0.000 0.772 122 P CB -0.521 31.082 31.700 -0.163 0.000 0.855 123 P HA -0.024 nan 4.420 nan 0.000 0.240 123 P C 0.970 178.249 177.300 -0.035 0.000 1.190 123 P CA 0.673 63.737 63.100 -0.060 0.000 0.781 123 P CB -0.081 31.592 31.700 -0.045 0.000 0.931 124 A N 1.235 124.030 122.820 -0.042 0.000 1.877 124 A HA -0.066 4.259 4.320 0.008 0.000 0.216 124 A C 2.533 180.168 177.584 0.086 0.000 1.186 124 A CA 1.997 54.035 52.037 0.001 0.000 0.620 124 A CB -1.957 17.019 19.000 -0.041 0.000 0.822 124 A HN 0.289 nan 8.150 nan 0.000 0.443 125 G N -1.478 107.386 108.800 0.107 0.000 2.498 125 G HA2 0.295 4.260 3.960 0.008 0.000 0.219 125 G HA3 0.295 4.260 3.960 0.008 0.000 0.219 125 G C 1.332 176.319 174.900 0.145 0.000 1.119 125 G CA 0.968 46.186 45.100 0.197 0.000 0.766 125 G HN 1.571 nan 8.290 nan 0.000 0.552 126 G N 0.848 109.688 108.800 0.066 0.000 2.611 126 G HA2 -0.402 3.563 3.960 0.008 0.000 0.301 126 G HA3 -0.402 3.563 3.960 0.008 0.000 0.301 126 G C 1.065 175.945 174.900 -0.033 0.000 1.233 126 G CA 0.458 45.574 45.100 0.027 0.000 0.993 126 G HN 0.327 nan 8.290 nan 0.000 0.553 127 N N -0.447 118.194 118.700 -0.099 0.000 2.381 127 N HA -0.018 4.727 4.740 0.008 0.000 0.182 127 N C 1.665 176.887 175.510 -0.479 0.000 1.025 127 N CA 1.542 54.431 53.050 -0.268 0.000 0.888 127 N CB -0.186 38.081 38.487 -0.367 0.000 0.965 127 N HN 0.570 nan 8.380 nan 0.000 0.438 128 Y N 0.433 120.497 120.300 -0.394 0.000 2.485 128 Y HA 0.407 4.962 4.550 0.009 0.000 0.260 128 Y C 0.836 176.583 175.900 -0.255 0.000 1.173 128 Y CA -0.704 56.944 58.100 -0.754 0.000 1.252 128 Y CB -0.089 37.280 38.460 -1.818 0.000 1.123 128 Y HN -0.126 nan 8.280 nan 0.000 0.524 129 A N 0.684 123.543 122.820 0.065 0.000 2.591 129 A HA 0.292 4.617 4.320 0.008 0.000 0.244 129 A C 1.661 179.445 177.584 0.332 0.000 1.031 129 A CA 1.315 53.453 52.037 0.169 0.000 0.767 129 A CB -0.887 18.154 19.000 0.068 0.000 0.942 129 A HN 1.019 nan 8.150 nan 0.000 0.514 130 G N 1.761 110.792 108.800 0.386 0.000 2.195 130 G HA2 -0.204 3.761 3.960 0.008 0.000 0.246 130 G HA3 -0.204 3.761 3.960 0.008 0.000 0.246 130 G C 0.189 175.251 174.900 0.270 0.000 0.984 130 G CA 0.390 45.747 45.100 0.427 0.000 0.633 130 G HN 1.083 nan 8.290 nan 0.000 0.525 131 H N -0.179 118.986 119.070 0.159 0.000 2.646 131 H HA 0.481 5.041 4.556 0.008 0.000 0.325 131 H C -0.233 175.099 175.328 0.008 0.000 1.075 131 H CA 0.119 56.218 56.048 0.085 0.000 1.421 131 H CB 1.693 31.435 29.762 -0.034 0.000 1.461 131 H HN 0.225 nan 8.280 nan 0.000 0.525 132 L N 5.313 126.541 121.223 0.008 0.000 2.349 132 L HA 0.318 4.663 4.340 0.008 0.000 0.278 132 L C -0.950 175.792 176.870 -0.214 0.000 0.996 132 L CA -0.619 54.104 54.840 -0.194 0.000 0.825 132 L CB 1.034 42.919 42.059 -0.290 0.000 1.243 132 L HN 0.732 nan 8.230 nan 0.000 0.412 133 H N 4.737 123.627 119.070 -0.301 0.000 2.547 133 H HA 0.393 4.954 4.556 0.009 0.000 0.342 133 H C -1.247 173.696 175.328 -0.641 0.000 1.048 133 H CA -0.627 55.224 56.048 -0.328 0.000 1.204 133 H CB 1.804 31.558 29.762 -0.013 0.000 1.493 133 H HN 0.413 nan 8.280 nan 0.000 0.511 134 F N 1.006 120.665 119.950 -0.484 0.000 2.422 134 F HA 0.076 4.609 4.527 0.009 0.000 0.333 134 F C 0.681 176.108 175.800 -0.623 0.000 1.095 134 F CA -0.897 56.689 58.000 -0.691 0.000 1.038 134 F CB 1.010 39.114 39.000 -1.493 0.000 1.156 134 F HN 0.523 nan 8.300 nan 0.000 0.483 135 D N 2.052 122.117 120.400 -0.559 0.000 2.342 135 D HA 0.085 4.731 4.640 0.008 0.000 0.260 135 D C 0.894 177.294 176.300 0.167 0.000 1.278 135 D CA 0.377 53.914 54.000 -0.772 0.000 0.910 135 D CB 0.715 40.941 40.800 -0.957 0.000 1.079 135 D HN 0.798 nan 8.370 nan 0.000 0.496 136 D N 3.011 123.543 120.400 0.220 0.000 2.378 136 D HA -0.110 4.535 4.640 0.008 0.000 0.227 136 D C 0.829 177.249 176.300 0.199 0.000 1.012 136 D CA 0.314 54.561 54.000 0.411 0.000 0.905 136 D CB -0.077 nan 40.800 nan 0.000 0.895 136 D HN 0.344 nan 8.370 nan 0.000 0.532 137 D N -0.088 120.352 120.400 0.065 0.000 2.349 137 D HA 0.068 4.713 4.640 0.008 0.000 0.214 137 D C 0.475 176.684 176.300 -0.151 0.000 1.063 137 D CA 0.108 54.087 54.000 -0.034 0.000 0.847 137 D CB 0.301 41.083 40.800 -0.029 0.000 0.933 137 D HN 0.412 nan 8.370 nan 0.000 0.513 138 E N 0.470 120.527 120.200 -0.238 0.000 2.349 138 E HA 0.062 4.417 4.350 0.008 0.000 0.262 138 E C 0.174 176.440 176.600 -0.556 0.000 1.088 138 E CA -0.207 55.842 56.400 -0.585 0.000 0.899 138 E CB 0.751 29.707 29.700 -1.240 0.000 1.044 138 E HN 0.076 nan 8.360 nan 0.000 0.420 139 N N 2.184 120.596 118.700 -0.481 0.000 2.807 139 N HA 0.037 4.783 4.740 0.008 0.000 0.259 139 N C -0.900 174.578 175.510 -0.053 0.000 1.149 139 N CA -0.403 52.518 53.050 -0.216 0.000 1.042 139 N CB 0.256 38.657 38.487 -0.143 0.000 1.367 139 N HN 0.227 nan 8.380 nan 0.000 0.516 140 W N 2.309 123.801 121.300 0.319 0.000 2.216 140 W HA 0.157 4.822 4.660 0.009 0.000 0.326 140 W C 0.640 177.160 176.519 0.001 0.000 1.319 140 W CA -0.437 56.988 57.345 0.134 0.000 1.213 140 W CB 0.842 30.379 29.460 0.128 0.000 1.171 140 W HN 0.293 nan 8.180 nan 0.000 0.557 141 S N 2.290 118.128 115.700 0.231 0.000 2.588 141 S HA 0.537 5.012 4.470 0.008 0.000 0.275 141 S C -0.390 174.254 174.600 0.073 0.000 1.130 141 S CA -0.898 57.353 58.200 0.085 0.000 0.855 141 S CB 1.567 64.814 63.200 0.077 0.000 1.116 141 S HN 0.338 nan 8.310 nan 0.000 0.472 142 I N 1.440 122.021 120.570 0.019 0.000 4.181 142 I HA 0.153 4.328 4.170 0.008 0.000 0.331 142 I C 0.800 176.929 176.117 0.020 0.000 1.312 142 I CA 0.258 61.568 61.300 0.016 0.000 1.146 142 I CB -1.044 36.947 38.000 -0.016 0.000 1.074 142 I HN 0.866 nan 8.210 nan 0.000 0.402 143 N N 0.533 119.245 118.700 0.020 0.000 2.200 143 N HA 0.224 4.969 4.740 0.008 0.000 0.224 143 N C 1.278 176.803 175.510 0.025 0.000 1.179 143 N CA 0.501 53.560 53.050 0.016 0.000 0.877 143 N CB 0.500 38.990 38.487 0.005 0.000 1.072 143 N HN 0.243 nan 8.380 nan 0.000 0.519 144 G N 0.156 108.980 108.800 0.041 0.000 2.199 144 G HA2 -0.392 3.573 3.960 0.008 0.000 0.254 144 G HA3 -0.392 3.573 3.960 0.008 0.000 0.254 144 G C 1.206 176.133 174.900 0.046 0.000 0.982 144 G CA 0.818 45.947 45.100 0.048 0.000 0.632 144 G HN 0.708 nan 8.290 nan 0.000 0.529 145 S N -0.298 115.425 115.700 0.038 0.000 2.382 145 S HA 0.374 4.849 4.470 0.008 0.000 0.228 145 S C 1.677 176.297 174.600 0.034 0.000 1.027 145 S CA 1.786 60.006 58.200 0.033 0.000 0.991 145 S CB -0.096 63.122 63.200 0.031 0.000 0.823 145 S HN 1.905 nan 8.310 nan 0.000 0.469 146 G N 0.456 109.282 108.800 0.043 0.000 3.253 146 G HA2 0.636 4.601 3.960 0.008 0.000 0.175 146 G HA3 0.636 4.601 3.960 0.008 0.000 0.175 146 G C -1.008 173.907 174.900 0.025 0.000 1.098 146 G CA -0.993 44.116 45.100 0.014 0.000 0.790 146 G HN 0.313 nan 8.290 nan 0.000 0.648 147 I N 1.596 122.124 120.570 -0.070 0.000 2.352 147 I HA 0.155 4.330 4.170 0.008 0.000 0.290 147 I C -0.623 175.573 176.117 0.132 0.000 1.036 147 I CA -0.226 60.999 61.300 -0.125 0.000 1.336 147 I CB 1.308 38.983 38.000 -0.541 0.000 1.407 147 I HN 0.283 nan 8.210 nan 0.000 0.497 148 D N 5.875 126.441 120.400 0.276 0.000 2.382 148 D HA 0.030 4.675 4.640 0.008 0.000 0.259 148 D C 0.957 177.458 176.300 0.336 0.000 1.224 148 D CA 0.221 54.396 54.000 0.292 0.000 0.894 148 D CB 1.015 41.977 40.800 0.269 0.000 1.127 148 D HN 0.446 nan 8.370 nan 0.000 0.487 149 L N 4.441 125.819 121.223 0.259 0.000 2.027 149 L HA -0.117 4.228 4.340 0.008 0.000 0.206 149 L C 1.947 178.835 176.870 0.030 0.000 1.074 149 L CA 0.899 55.793 54.840 0.090 0.000 0.745 149 L CB -0.103 41.915 42.059 -0.070 0.000 0.898 149 L HN 0.643 nan 8.230 nan 0.000 0.433 150 I N -0.553 120.047 120.570 0.049 0.000 2.208 150 I HA -0.323 3.852 4.170 0.008 0.000 0.245 150 I C 2.405 178.568 176.117 0.077 0.000 1.097 150 I CA 1.711 63.029 61.300 0.031 0.000 1.363 150 I CB -0.607 37.407 38.000 0.022 0.000 1.051 150 I HN 0.307 nan 8.210 nan 0.000 0.413 151 T N 0.719 115.354 114.554 0.136 0.000 2.622 151 T HA -0.154 4.201 4.350 0.008 0.000 0.266 151 T C 2.017 176.861 174.700 0.241 0.000 1.047 151 T CA 1.563 63.770 62.100 0.178 0.000 1.159 151 T CB -0.446 68.560 68.868 0.230 0.000 0.863 151 T HN 0.099 nan 8.240 nan 0.000 0.422 152 V N 1.747 121.846 119.914 0.308 0.000 2.343 152 V HA -0.170 3.955 4.120 0.008 0.000 0.247 152 V C 2.898 179.177 176.094 0.309 0.000 1.051 152 V CA 1.664 64.169 62.300 0.342 0.000 1.036 152 V CB -1.319 30.785 31.823 0.467 0.000 0.654 152 V HN 0.550 nan 8.190 nan 0.000 0.451 153 A N 0.242 123.214 122.820 0.254 0.000 1.873 153 A HA -0.221 4.104 4.320 0.008 0.000 0.218 153 A C 2.469 180.088 177.584 0.060 0.000 1.193 153 A CA 2.489 54.635 52.037 0.183 0.000 0.629 153 A CB -1.010 18.018 19.000 0.046 0.000 0.826 153 A HN 0.607 nan 8.150 nan 0.000 0.447 154 A N -0.987 121.894 122.820 0.102 0.000 1.917 154 A HA -0.245 4.080 4.320 0.008 0.000 0.219 154 A C 2.028 179.819 177.584 0.345 0.000 1.182 154 A CA 2.317 54.481 52.037 0.212 0.000 0.633 154 A CB -0.952 18.125 19.000 0.129 0.000 0.819 154 A HN 0.869 nan 8.150 nan 0.000 0.448 155 H N -0.538 118.626 119.070 0.157 0.000 2.326 155 H HA -0.065 4.496 4.556 0.009 0.000 0.301 155 H C 1.898 177.184 175.328 -0.071 0.000 1.081 155 H CA 1.692 57.799 56.048 0.098 0.000 1.334 155 H CB 0.060 29.890 29.762 0.113 0.000 1.385 155 H HN 0.375 nan 8.280 nan 0.000 0.504 156 E N 0.457 120.703 120.200 0.076 0.000 2.150 156 E HA -0.112 4.243 4.350 0.008 0.000 0.193 156 E C 2.370 178.854 176.600 -0.194 0.000 0.985 156 E CA 0.886 57.250 56.400 -0.060 0.000 0.814 156 E CB -0.069 29.585 29.700 -0.077 0.000 0.752 156 E HN 0.646 nan 8.360 nan 0.000 0.466 157 I N 0.668 121.097 120.570 -0.236 0.000 2.614 157 I HA -0.128 4.047 4.170 0.008 0.000 0.258 157 I C 2.353 178.141 176.117 -0.548 0.000 1.189 157 I CA 0.954 62.014 61.300 -0.399 0.000 1.462 157 I CB -0.318 37.323 38.000 -0.599 0.000 1.092 157 I HN 0.076 nan 8.210 nan 0.000 0.442 158 G N 0.057 108.520 108.800 -0.561 0.000 2.402 158 G HA2 -0.230 3.735 3.960 0.008 0.000 0.216 158 G HA3 -0.230 3.735 3.960 0.008 0.000 0.216 158 G C 1.500 176.213 174.900 -0.312 0.000 1.162 158 G CA 0.565 45.270 45.100 -0.658 0.000 0.777 158 G HN 0.324 nan 8.290 nan 0.000 0.539 159 H N 0.605 119.520 119.070 -0.258 0.000 2.319 159 H HA 0.017 4.577 4.556 0.008 0.000 0.299 159 H C 2.751 177.972 175.328 -0.178 0.000 1.092 159 H CA 1.028 56.914 56.048 -0.269 0.000 1.302 159 H CB -0.562 28.907 29.762 -0.487 0.000 1.373 159 H HN 0.270 nan 8.280 nan 0.000 0.497 160 L N 0.157 121.377 121.223 -0.005 0.000 2.127 160 L HA -0.168 4.177 4.340 0.008 0.000 0.211 160 L C 2.388 179.466 176.870 0.347 0.000 1.089 160 L CA 0.781 55.712 54.840 0.152 0.000 0.757 160 L CB -0.377 41.773 42.059 0.152 0.000 0.899 160 L HN 0.166 nan 8.230 nan 0.000 0.434 161 L N -0.843 120.510 121.223 0.216 0.000 2.395 161 L HA 0.069 4.414 4.340 0.008 0.000 0.218 161 L C 1.463 178.537 176.870 0.341 0.000 1.130 161 L CA 0.771 55.834 54.840 0.371 0.000 0.826 161 L CB -0.282 41.866 42.059 0.148 0.000 0.941 161 L HN 0.518 nan 8.230 nan 0.000 0.451 162 G N 0.237 109.180 108.800 0.238 0.000 2.183 162 G HA2 -0.172 3.793 3.960 0.008 0.000 0.168 162 G HA3 -0.172 3.793 3.960 0.008 0.000 0.168 162 G C 0.046 175.033 174.900 0.145 0.000 1.008 162 G CA -0.604 44.604 45.100 0.180 0.000 0.677 162 G HN 0.177 nan 8.290 nan 0.000 0.498 163 I N 1.276 121.954 120.570 0.179 0.000 2.353 163 I HA 0.480 4.655 4.170 0.008 0.000 0.293 163 I C 0.632 176.912 176.117 0.273 0.000 0.992 163 I CA -0.801 60.590 61.300 0.153 0.000 1.268 163 I CB 1.373 39.411 38.000 0.064 0.000 1.387 163 I HN -0.032 nan 8.210 nan 0.000 0.478 164 E N 3.819 124.134 120.200 0.191 0.000 2.700 164 E HA 0.349 4.704 4.350 0.008 0.000 0.253 164 E C -0.634 176.073 176.600 0.179 0.000 1.175 164 E CA -0.704 55.793 56.400 0.161 0.000 1.010 164 E CB 0.746 30.457 29.700 0.018 0.000 1.284 164 E HN 0.478 nan 8.360 nan 0.000 0.557 165 H N -0.468 118.746 119.070 0.241 0.000 2.707 165 H HA 0.121 4.683 4.556 0.009 0.000 0.359 165 H C 0.085 175.517 175.328 0.172 0.000 1.113 165 H CA -0.001 56.169 56.048 0.204 0.000 1.422 165 H CB 1.019 30.877 29.762 0.160 0.000 1.443 165 H HN 0.092 nan 8.280 nan 0.000 0.591 166 S N 0.974 116.889 115.700 0.357 0.000 2.608 166 S HA 0.035 4.510 4.470 0.008 0.000 0.291 166 S C 1.048 175.845 174.600 0.327 0.000 1.146 166 S CA -1.003 57.373 58.200 0.295 0.000 1.043 166 S CB 0.617 63.991 63.200 0.290 0.000 1.037 166 S HN 0.870 nan 8.310 nan 0.000 0.520 167 N N 2.384 121.241 118.700 0.261 0.000 2.336 167 N HA 0.003 4.748 4.740 0.008 0.000 0.189 167 N C -0.288 175.377 175.510 0.258 0.000 1.113 167 N CA 0.108 53.330 53.050 0.287 0.000 0.858 167 N CB -0.183 38.409 38.487 0.175 0.000 0.970 167 N HN 0.272 nan 8.380 nan 0.000 0.471 168 V N 2.425 122.450 119.914 0.185 0.000 2.385 168 V HA 0.084 4.209 4.120 0.008 0.000 0.269 168 V C 1.508 177.481 176.094 -0.201 0.000 1.043 168 V CA -0.224 62.086 62.300 0.017 0.000 0.906 168 V CB 0.879 32.729 31.823 0.044 0.000 0.995 168 V HN 0.354 nan 8.190 nan 0.000 0.467 169 S N 3.250 118.634 115.700 -0.527 0.000 2.399 169 S HA -0.157 4.318 4.470 0.008 0.000 0.231 169 S C 1.838 176.091 174.600 -0.580 0.000 1.022 169 S CA 1.207 58.681 58.200 -1.210 0.000 0.983 169 S CB -0.351 62.314 63.200 -0.892 0.000 0.803 169 S HN 0.894 nan 8.310 nan 0.000 0.480 170 S N 1.686 117.221 115.700 -0.275 0.000 2.527 170 S HA 0.495 4.970 4.470 0.008 0.000 0.222 170 S C 0.838 175.396 174.600 -0.070 0.000 0.985 170 S CA 0.013 58.129 58.200 -0.141 0.000 0.921 170 S CB -0.600 62.539 63.200 -0.103 0.000 0.772 170 S HN 0.770 nan 8.310 nan 0.000 0.529 171 A N 1.503 124.304 122.820 -0.031 0.000 2.407 171 A HA 0.542 4.867 4.320 0.008 0.000 0.248 171 A C 1.231 178.890 177.584 0.124 0.000 1.082 171 A CA -0.498 51.569 52.037 0.050 0.000 0.785 171 A CB -0.039 19.026 19.000 0.110 0.000 1.020 171 A HN 0.423 nan 8.150 nan 0.000 0.489 172 L N 0.917 122.202 121.223 0.102 0.000 2.081 172 L HA -0.187 4.158 4.340 0.008 0.000 0.212 172 L C 1.632 178.738 176.870 0.394 0.000 1.080 172 L CA 1.169 56.124 54.840 0.191 0.000 0.754 172 L CB -0.203 41.927 42.059 0.118 0.000 0.893 172 L HN 0.692 nan 8.230 nan 0.000 0.433 173 M N -1.463 118.330 119.600 0.321 0.000 2.563 173 M HA 0.014 4.499 4.480 0.008 0.000 0.231 173 M C 0.116 176.703 176.300 0.479 0.000 1.136 173 M CA -0.069 55.425 55.300 0.322 0.000 1.026 173 M CB -1.257 31.460 32.600 0.195 0.000 1.597 173 M HN 0.003 nan 8.290 nan 0.000 0.495 174 Y N 4.286 124.742 120.300 0.261 0.000 2.511 174 Y HA 0.104 4.659 4.550 0.008 0.000 0.332 174 Y C -1.323 174.628 175.900 0.085 0.000 1.177 174 Y CA -1.542 56.661 58.100 0.171 0.000 1.422 174 Y CB 0.620 39.167 38.460 0.146 0.000 1.271 174 Y HN 0.084 nan 8.280 nan 0.000 0.550 175 P HA -0.040 nan 4.420 nan 0.000 0.249 175 P C -1.264 175.616 177.300 -0.700 0.000 1.241 175 P CA 0.957 63.602 63.100 -0.759 0.000 0.781 175 P CB -0.160 30.859 31.700 -1.135 0.000 1.088 176 Y N -0.822 119.277 120.300 -0.335 0.000 2.364 176 Y HA 0.343 4.899 4.550 0.009 0.000 0.340 176 Y C 0.178 176.101 175.900 0.037 0.000 0.975 176 Y CA -1.439 56.579 58.100 -0.137 0.000 1.089 176 Y CB 1.326 39.705 38.460 -0.134 0.000 1.192 176 Y HN -0.200 nan 8.280 nan 0.000 0.454 177 Y N 3.143 123.498 120.300 0.093 0.000 2.486 177 Y HA 0.191 4.746 4.550 0.008 0.000 0.348 177 Y C 1.038 176.995 175.900 0.096 0.000 1.000 177 Y CA -0.202 57.938 58.100 0.066 0.000 1.253 177 Y CB 0.860 39.334 38.460 0.022 0.000 1.140 177 Y HN 0.756 nan 8.280 nan 0.000 0.526 178 T N 1.602 115.962 114.554 -0.323 0.000 3.044 178 T HA 0.627 4.982 4.350 0.008 0.000 0.260 178 T C 0.680 175.142 174.700 -0.397 0.000 1.019 178 T CA 0.182 62.139 62.100 -0.238 0.000 0.921 178 T CB -0.122 68.697 68.868 -0.081 0.000 1.053 178 T HN 1.080 nan 8.240 nan 0.000 0.533 179 G N 1.502 109.777 108.800 -0.875 0.000 2.270 179 G HA2 0.133 4.098 3.960 0.008 0.000 0.268 179 G HA3 0.133 4.098 3.960 0.008 0.000 0.268 179 G C -1.342 173.297 174.900 -0.435 0.000 1.312 179 G CA -0.824 43.936 45.100 -0.567 0.000 1.050 179 G HN 0.424 nan 8.290 nan 0.000 0.474 180 I N 1.448 121.934 120.570 -0.141 0.000 2.587 180 I HA 0.341 4.516 4.170 0.008 0.000 0.284 180 I C 0.548 176.626 176.117 -0.064 0.000 1.134 180 I CA 0.595 61.869 61.300 -0.044 0.000 1.410 180 I CB 0.902 38.904 38.000 0.003 0.000 1.392 180 I HN 0.444 nan 8.210 nan 0.000 0.545 181 K N 7.186 127.564 120.400 -0.036 0.000 2.803 181 K HA 0.353 4.678 4.320 0.008 0.000 0.229 181 K C -0.452 176.139 176.600 -0.016 0.000 1.084 181 K CA -0.601 55.666 56.287 -0.035 0.000 1.063 181 K CB 0.629 33.107 32.500 -0.037 0.000 1.254 181 K HN 0.495 nan 8.250 nan 0.000 0.551 182 R N 2.395 122.879 120.500 -0.028 0.000 3.311 182 R HA 0.138 4.483 4.340 0.008 0.000 0.332 182 R C -1.057 175.198 176.300 -0.075 0.000 1.317 182 R CA -0.189 55.888 56.100 -0.038 0.000 1.192 182 R CB 0.739 31.028 30.300 -0.018 0.000 1.454 182 R HN 0.419 nan 8.270 nan 0.000 0.605 183 Q N -0.355 119.383 119.800 -0.103 0.000 2.320 183 Q HA 0.330 4.675 4.340 0.008 0.000 0.272 183 Q C -1.360 174.522 176.000 -0.198 0.000 1.023 183 Q CA -0.957 54.765 55.803 -0.136 0.000 0.855 183 Q CB 1.461 30.143 28.738 -0.093 0.000 1.367 183 Q HN -0.057 nan 8.270 nan 0.000 0.406 184 L N 2.291 123.342 121.223 -0.286 0.000 2.455 184 L HA 0.157 4.502 4.340 0.008 0.000 0.272 184 L C 0.519 177.262 176.870 -0.213 0.000 1.174 184 L CA 0.651 55.280 54.840 -0.351 0.000 0.869 184 L CB 0.137 41.913 42.059 -0.472 0.000 1.130 184 L HN 0.698 nan 8.230 nan 0.000 0.474 185 D N 1.575 121.873 120.400 -0.171 0.000 2.358 185 D HA -0.051 4.594 4.640 0.008 0.000 0.244 185 D C 0.914 177.126 176.300 -0.146 0.000 1.163 185 D CA -0.311 53.620 54.000 -0.114 0.000 0.945 185 D CB 1.067 41.826 40.800 -0.068 0.000 1.152 185 D HN 0.581 nan 8.370 nan 0.000 0.451 186 N N 1.521 120.158 118.700 -0.105 0.000 2.205 186 N HA -0.241 4.505 4.740 0.008 0.000 0.186 186 N C 1.230 176.639 175.510 -0.168 0.000 1.015 186 N CA 1.774 54.747 53.050 -0.130 0.000 0.862 186 N CB -0.039 38.430 38.487 -0.029 0.000 0.986 186 N HN 0.441 nan 8.380 nan 0.000 0.429 187 D N -0.543 119.814 120.400 -0.073 0.000 2.178 187 D HA -0.134 4.511 4.640 0.008 0.000 0.201 187 D C 1.121 177.368 176.300 -0.088 0.000 0.980 187 D CA 1.184 55.182 54.000 -0.003 0.000 0.842 187 D CB -0.058 40.798 40.800 0.092 0.000 0.948 187 D HN 0.302 nan 8.370 nan 0.000 0.472 188 D N -0.631 119.698 120.400 -0.117 0.000 2.137 188 D HA -0.099 4.546 4.640 0.008 0.000 0.202 188 D C 2.275 178.429 176.300 -0.243 0.000 0.970 188 D CA 0.511 54.462 54.000 -0.082 0.000 0.837 188 D CB -0.535 40.182 40.800 -0.139 0.000 0.981 188 D HN 0.331 nan 8.370 nan 0.000 0.475 189 C N 1.185 120.184 119.300 -0.502 0.000 2.393 189 C HA -0.143 4.322 4.460 0.008 0.000 0.276 189 C C 2.994 177.245 174.990 -1.232 0.000 1.215 189 C CA 0.367 58.747 59.018 -1.064 0.000 1.743 189 C CB -1.216 25.746 27.740 -1.296 0.000 2.044 189 C HN 0.363 nan 8.230 nan 0.000 0.464 190 L N 0.980 121.740 121.223 -0.773 0.000 2.051 190 L HA -0.261 4.084 4.340 0.008 0.000 0.214 190 L C 2.866 179.317 176.870 -0.698 0.000 1.076 190 L CA 1.864 56.408 54.840 -0.493 0.000 0.758 190 L CB -0.854 41.017 42.059 -0.314 0.000 0.890 190 L HN 0.419 nan 8.230 nan 0.000 0.433 191 A N -0.774 121.532 122.820 -0.857 0.000 1.877 191 A HA -0.184 4.141 4.320 0.008 0.000 0.216 191 A C 2.368 179.844 177.584 -0.179 0.000 1.186 191 A CA 1.968 53.621 52.037 -0.640 0.000 0.620 191 A CB -0.899 17.979 19.000 -0.203 0.000 0.822 191 A HN 0.224 nan 8.150 nan 0.000 0.443 192 V N -1.290 118.597 119.914 -0.045 0.000 2.591 192 V HA -0.130 3.995 4.120 0.008 0.000 0.249 192 V C 2.112 178.382 176.094 0.294 0.000 1.053 192 V CA 1.415 63.829 62.300 0.191 0.000 1.068 192 V CB -0.660 31.393 31.823 0.384 0.000 0.689 192 V HN 0.729 nan 8.190 nan 0.000 0.462 193 W N 0.162 121.520 121.300 0.095 0.000 2.388 193 W HA -0.037 4.627 4.660 0.007 0.000 0.294 193 W C 2.384 178.941 176.519 0.063 0.000 1.212 193 W CA 1.202 58.612 57.345 0.108 0.000 1.271 193 W CB -1.308 28.242 29.460 0.150 0.000 1.126 193 W HN 0.386 nan 8.180 nan 0.000 0.535 194 D N 0.261 120.789 120.400 0.215 0.000 2.104 194 D HA -0.149 4.496 4.640 0.008 0.000 0.194 194 D C 2.272 178.587 176.300 0.025 0.000 0.994 194 D CA 1.364 55.438 54.000 0.122 0.000 0.830 194 D CB -0.344 40.518 40.800 0.102 0.000 0.959 194 D HN 0.065 nan 8.370 nan 0.000 0.452 195 L N -1.212 119.949 121.223 -0.103 0.000 2.027 195 L HA -0.155 4.190 4.340 0.008 0.000 0.206 195 L C 1.689 178.237 176.870 -0.536 0.000 1.074 195 L CA 1.153 55.723 54.840 -0.450 0.000 0.745 195 L CB -0.230 41.329 42.059 -0.833 0.000 0.898 195 L HN 0.151 nan 8.230 nan 0.000 0.433 196 Y N -1.318 119.076 120.300 0.158 0.000 2.527 196 Y HA 0.432 4.984 4.550 0.005 0.000 0.247 196 Y C 0.943 176.921 175.900 0.131 0.000 1.138 196 Y CA -0.025 58.156 58.100 0.136 0.000 1.228 196 Y CB 0.886 39.427 38.460 0.135 0.000 1.252 196 Y HN 0.153 nan 8.280 nan 0.000 0.531 197 G N 0.493 109.446 108.800 0.255 0.000 2.663 197 G HA2 -0.275 3.690 3.960 0.008 0.000 0.686 197 G HA3 -0.275 3.690 3.960 0.008 0.000 0.686 197 G C -1.353 173.654 174.900 0.179 0.000 1.246 197 G CA -1.166 44.054 45.100 0.200 0.000 0.795 197 G HN 0.125 nan 8.290 nan 0.000 0.627 198 Y N 3.251 123.509 120.300 -0.069 0.000 2.377 198 Y HA 0.535 5.090 4.550 0.007 0.000 0.330 198 Y C -0.940 174.846 175.900 -0.191 0.000 1.108 198 Y CA -0.748 57.149 58.100 -0.338 0.000 1.308 198 Y CB 1.043 39.257 38.460 -0.410 0.000 1.216 198 Y HN 0.617 nan 8.280 nan 0.000 0.518 199 P HA 0.272 nan 4.420 nan 0.000 0.279 199 P C -0.740 176.515 177.300 -0.074 0.000 1.252 199 P CA -0.123 62.834 63.100 -0.238 0.000 0.811 199 P CB 0.827 32.452 31.700 -0.126 0.000 1.035 200 F N 0.000 119.901 119.950 -0.082 0.000 2.286 200 F HA 0.000 4.534 4.527 0.012 0.000 0.279 200 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 200 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574