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 2glv_1_I DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVAFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.896 176.870 0.043 0.000 1.165 8 L CA 0.000 54.913 54.840 0.122 0.000 0.813 8 L CB 0.000 42.155 42.059 0.160 0.000 0.961 9 Q N 0.971 120.688 119.800 -0.138 0.000 2.726 9 Q HA 0.102 4.442 4.340 0.000 0.000 0.242 9 Q C 1.118 176.934 176.000 -0.306 0.000 1.130 9 Q CA 0.865 56.445 55.803 -0.372 0.000 1.031 9 Q CB 0.603 28.865 28.738 -0.793 0.000 1.326 9 Q HN 0.767 nan 8.270 nan 0.000 0.572 10 S N -1.469 114.038 115.700 -0.323 0.000 2.512 10 S HA 0.071 4.541 4.470 0.000 0.000 0.216 10 S C 0.347 174.816 174.600 -0.219 0.000 1.006 10 S CA -0.168 57.950 58.200 -0.137 0.000 0.915 10 S CB 0.600 63.757 63.200 -0.073 0.000 0.824 10 S HN 0.534 nan 8.310 nan 0.000 0.497 11 Q N -0.122 119.349 119.800 -0.549 0.000 2.304 11 Q HA 0.607 4.947 4.340 0.000 0.000 0.270 11 Q C -2.012 173.419 176.000 -0.949 0.000 1.035 11 Q CA -0.759 54.723 55.803 -0.536 0.000 0.781 11 Q CB 1.178 29.661 28.738 -0.425 0.000 1.261 11 Q HN 0.346 nan 8.270 nan 0.000 0.444 12 F N 2.102 121.789 119.950 -0.438 0.000 2.579 12 F HA 0.614 5.141 4.527 0.000 0.000 0.324 12 F C -0.473 175.078 175.800 -0.415 0.000 1.058 12 F CA -0.647 57.160 58.000 -0.322 0.000 0.944 12 F CB 1.300 40.245 39.000 -0.093 0.000 1.245 12 F HN 0.449 nan 8.300 nan 0.000 0.477 13 F N 0.690 120.942 119.950 0.503 0.000 2.572 13 F HA 0.373 4.900 4.527 0.000 0.000 0.342 13 F C 1.270 177.085 175.800 0.026 0.000 1.064 13 F CA -0.825 57.251 58.000 0.127 0.000 1.008 13 F CB 0.809 39.830 39.000 0.034 0.000 1.303 13 F HN 0.362 nan 8.300 nan 0.000 0.492 14 I N 1.186 121.859 120.570 0.171 0.000 2.623 14 I HA -0.218 3.952 4.170 0.000 0.000 0.261 14 I C 1.911 178.052 176.117 0.040 0.000 1.204 14 I CA 1.532 62.864 61.300 0.052 0.000 1.444 14 I CB -0.544 37.469 38.000 0.022 0.000 1.094 14 I HN 0.467 nan 8.210 nan 0.000 0.451 15 E N -0.064 120.140 120.200 0.005 0.000 2.028 15 E HA -0.176 4.174 4.350 0.000 0.000 0.190 15 E C 2.189 178.798 176.600 0.014 0.000 0.984 15 E CA 1.467 57.822 56.400 -0.075 0.000 0.800 15 E CB -0.773 28.782 29.700 -0.242 0.000 0.758 15 E HN 0.629 nan 8.360 nan 0.000 0.448 16 H N 0.545 119.819 119.070 0.340 0.000 2.423 16 H HA 0.029 4.585 4.556 0.000 0.000 0.297 16 H C 2.364 177.954 175.328 0.436 0.000 1.075 16 H CA 0.714 57.095 56.048 0.555 0.000 1.342 16 H CB -0.142 30.029 29.762 0.682 0.000 1.395 16 H HN 0.145 nan 8.280 nan 0.000 0.530 17 I N 0.655 121.404 120.570 0.298 0.000 2.315 17 I HA -0.210 3.960 4.170 0.000 0.000 0.248 17 I C 2.339 178.516 176.117 0.101 0.000 1.117 17 I CA 0.688 62.074 61.300 0.143 0.000 1.404 17 I CB -0.185 37.775 38.000 -0.067 0.000 1.071 17 I HN 0.114 nan 8.210 nan 0.000 0.419 18 L N 0.131 121.399 121.223 0.075 0.000 2.265 18 L HA -0.211 4.129 4.340 0.000 0.000 0.215 18 L C 2.263 179.136 176.870 0.006 0.000 1.117 18 L CA 1.274 56.133 54.840 0.032 0.000 0.782 18 L CB -0.360 41.714 42.059 0.026 0.000 0.914 18 L HN 0.361 nan 8.230 nan 0.000 0.441 19 Q N -1.008 118.813 119.800 0.035 0.000 2.424 19 Q HA 0.014 4.354 4.340 0.000 0.000 0.204 19 Q C 1.574 177.423 176.000 -0.252 0.000 0.933 19 Q CA 0.448 56.210 55.803 -0.069 0.000 0.929 19 Q CB 0.650 29.391 28.738 0.005 0.000 1.037 19 Q HN 0.448 nan 8.270 nan 0.000 0.511 20 I N -0.492 119.952 120.570 -0.210 0.000 3.443 20 I HA 0.087 4.257 4.170 0.000 0.000 0.277 20 I C 0.821 176.691 176.117 -0.412 0.000 1.169 20 I CA 0.437 61.440 61.300 -0.495 0.000 1.419 20 I CB -0.244 37.461 38.000 -0.492 0.000 1.331 20 I HN 0.077 nan 8.210 nan 0.000 0.458 21 L N 3.374 124.510 121.223 -0.144 0.000 2.395 21 L HA 0.182 4.522 4.340 0.000 0.000 0.269 21 L C -1.136 175.738 176.870 0.007 0.000 1.133 21 L CA -1.027 53.783 54.840 -0.051 0.000 0.812 21 L CB 0.828 42.867 42.059 -0.033 0.000 1.125 21 L HN -0.029 nan 8.230 nan 0.000 0.452 22 P HA -0.020 nan 4.420 nan 0.000 0.235 22 P C -0.001 177.296 177.300 -0.005 0.000 1.177 22 P CA 0.301 63.382 63.100 -0.031 0.000 0.785 22 P CB 0.136 31.769 31.700 -0.111 0.000 0.885 23 H N 0.941 119.965 119.070 -0.077 0.000 3.016 23 H HA 0.240 4.796 4.556 0.000 0.000 0.345 23 H C 1.106 176.410 175.328 -0.040 0.000 1.066 23 H CA 0.814 56.826 56.048 -0.061 0.000 1.390 23 H CB 0.178 29.897 29.762 -0.071 0.000 1.344 23 H HN -0.022 nan 8.280 nan 0.000 0.605 24 R N 0.716 121.262 120.500 0.076 0.000 2.795 24 R HA 0.170 4.510 4.340 0.000 0.000 0.268 24 R C -0.978 175.372 176.300 0.083 0.000 1.041 24 R CA -1.239 54.906 56.100 0.075 0.000 0.927 24 R CB 0.911 31.243 30.300 0.053 0.000 1.235 24 R HN 0.665 nan 8.270 nan 0.000 0.463 25 Y N 3.843 124.142 120.300 -0.002 0.000 2.811 25 Y HA 0.023 4.573 4.550 0.000 0.000 0.334 25 Y C -1.068 174.822 175.900 -0.016 0.000 1.247 25 Y CA -0.131 57.965 58.100 -0.006 0.000 1.526 25 Y CB 0.612 39.066 38.460 -0.009 0.000 1.284 25 Y HN 0.289 nan 8.280 nan 0.000 0.586 26 P HA 0.142 nan 4.420 nan 0.000 0.250 26 P C -0.422 176.628 177.300 -0.416 0.000 1.808 26 P CA 0.161 62.630 63.100 -1.052 0.000 1.117 26 P CB 0.386 31.322 31.700 -1.273 0.000 1.602 27 M N -0.059 119.423 119.600 -0.197 0.000 2.496 27 M HA 0.225 4.705 4.480 0.000 0.000 0.330 27 M C -0.078 176.233 176.300 0.018 0.000 1.133 27 M CA -0.659 54.592 55.300 -0.081 0.000 0.964 27 M CB 0.273 32.841 32.600 -0.053 0.000 1.401 27 M HN -0.006 nan 8.290 nan 0.000 0.520 28 L N 1.790 123.019 121.223 0.011 0.000 2.272 28 L HA 0.387 4.727 4.340 0.000 0.000 0.284 28 L C -0.125 176.742 176.870 -0.005 0.000 1.045 28 L CA 0.309 55.163 54.840 0.023 0.000 0.842 28 L CB 0.263 42.349 42.059 0.045 0.000 1.224 28 L HN 0.232 nan 8.230 nan 0.000 0.430 29 L N 5.992 127.193 121.223 -0.037 0.000 2.984 29 L HA 0.377 4.717 4.340 0.000 0.000 0.246 29 L C -0.635 176.237 176.870 0.003 0.000 1.268 29 L CA -0.250 54.602 54.840 0.021 0.000 1.054 29 L CB 0.175 42.285 42.059 0.084 0.000 1.393 29 L HN 0.319 nan 8.230 nan 0.000 0.532 30 V N -0.874 119.000 119.914 -0.066 0.000 2.488 30 V HA 0.223 4.343 4.120 0.000 0.000 0.293 30 V C -0.021 175.995 176.094 -0.129 0.000 1.027 30 V CA -0.484 61.764 62.300 -0.086 0.000 0.862 30 V CB 1.957 33.658 31.823 -0.205 0.000 1.008 30 V HN 0.129 nan 8.190 nan 0.000 0.428 31 D N 2.828 123.119 120.400 -0.182 0.000 2.216 31 D HA 0.108 4.748 4.640 0.000 0.000 0.208 31 D C 0.907 177.030 176.300 -0.296 0.000 0.960 31 D CA 0.781 54.641 54.000 -0.233 0.000 0.861 31 D CB 0.831 41.467 40.800 -0.273 0.000 0.985 31 D HN 0.447 nan 8.370 nan 0.000 0.493 32 R N -0.134 120.073 120.500 -0.487 0.000 2.643 32 R HA 0.444 4.784 4.340 0.000 0.000 0.269 32 R C -1.679 174.453 176.300 -0.281 0.000 1.037 32 R CA -0.504 55.380 56.100 -0.360 0.000 0.894 32 R CB 1.597 31.680 30.300 -0.362 0.000 1.238 32 R HN -0.186 nan 8.270 nan 0.000 0.459 33 I N 3.808 124.264 120.570 -0.190 0.000 2.359 33 I HA 0.157 4.327 4.170 0.000 0.000 0.284 33 I C 1.409 177.495 176.117 -0.051 0.000 1.018 33 I CA -0.441 60.789 61.300 -0.115 0.000 1.173 33 I CB 1.939 39.844 38.000 -0.159 0.000 1.326 33 I HN 0.843 nan 8.210 nan 0.000 0.462 34 T N 1.856 116.424 114.554 0.025 0.000 2.857 34 T HA -0.016 4.334 4.350 0.000 0.000 0.266 34 T C 0.465 175.162 174.700 -0.005 0.000 1.048 34 T CA 0.655 62.768 62.100 0.022 0.000 1.139 34 T CB -0.133 68.778 68.868 0.071 0.000 0.874 34 T HN 0.705 nan 8.240 nan 0.000 0.455 35 E N -0.210 120.005 120.200 0.025 0.000 2.352 35 E HA 0.690 5.040 4.350 0.000 0.000 0.280 35 E C -1.812 174.844 176.600 0.093 0.000 0.930 35 E CA -1.096 55.328 56.400 0.040 0.000 0.765 35 E CB 1.902 31.625 29.700 0.040 0.000 1.219 35 E HN 0.223 nan 8.360 nan 0.000 0.434 36 L N 1.519 122.816 121.223 0.123 0.000 2.464 36 L HA 0.457 4.798 4.340 0.000 0.000 0.266 36 L C -1.774 175.180 176.870 0.139 0.000 0.965 36 L CA -0.505 54.444 54.840 0.182 0.000 0.833 36 L CB 2.385 44.660 42.059 0.359 0.000 1.296 36 L HN 0.688 nan 8.230 nan 0.000 0.405 37 Q N 3.229 123.102 119.800 0.121 0.000 2.337 37 Q HA 0.609 4.949 4.340 0.000 0.000 0.264 37 Q C -0.352 175.707 176.000 0.098 0.000 1.007 37 Q CA -0.270 55.591 55.803 0.097 0.000 0.727 37 Q CB 2.074 30.862 28.738 0.083 0.000 1.256 37 Q HN 0.738 nan 8.270 nan 0.000 0.467 38 A N 2.981 125.854 122.820 0.090 0.000 2.632 38 A HA -0.086 4.234 4.320 0.000 0.000 0.229 38 A C 0.354 177.999 177.584 0.102 0.000 1.047 38 A CA 0.900 52.982 52.037 0.076 0.000 0.754 38 A CB -0.236 18.799 19.000 0.059 0.000 0.969 38 A HN 1.070 nan 8.150 nan 0.000 0.509 39 N N -0.815 117.969 118.700 0.140 0.000 2.588 39 N HA -0.311 4.429 4.740 0.000 0.000 0.245 39 N C 0.611 176.229 175.510 0.180 0.000 1.211 39 N CA 1.930 55.110 53.050 0.217 0.000 0.760 39 N CB -0.822 37.781 38.487 0.192 0.000 1.160 39 N HN 0.859 nan 8.380 nan 0.000 0.569 40 Q N 0.077 119.962 119.800 0.142 0.000 2.362 40 Q HA 0.225 4.565 4.340 0.000 0.000 0.190 40 Q C -0.441 175.633 176.000 0.123 0.000 0.763 40 Q CA -0.044 55.831 55.803 0.120 0.000 0.681 40 Q CB 0.629 29.424 28.738 0.094 0.000 2.020 40 Q HN 0.372 nan 8.270 nan 0.000 0.483 41 K N -0.318 120.149 120.400 0.111 0.000 2.480 41 K HA 0.637 4.957 4.320 0.000 0.000 0.258 41 K C -1.333 175.332 176.600 0.109 0.000 0.990 41 K CA -0.842 55.513 56.287 0.113 0.000 0.857 41 K CB 2.125 34.694 32.500 0.115 0.000 1.384 41 K HN 0.398 nan 8.250 nan 0.000 0.446 42 I N 0.901 121.532 120.570 0.102 0.000 2.865 42 I HA 0.532 4.702 4.170 0.000 0.000 0.302 42 I C -1.731 174.415 176.117 0.048 0.000 1.140 42 I CA -1.251 60.102 61.300 0.088 0.000 1.021 42 I CB 2.451 40.506 38.000 0.092 0.000 1.233 42 I HN 0.505 nan 8.210 nan 0.000 0.427 43 V N 6.099 126.020 119.914 0.012 0.000 2.567 43 V HA 0.817 4.938 4.120 0.000 0.000 0.298 43 V C -0.326 175.754 176.094 -0.023 0.000 1.047 43 V CA -0.185 62.059 62.300 -0.095 0.000 0.880 43 V CB 1.207 32.944 31.823 -0.143 0.000 1.009 43 V HN 0.884 nan 8.190 nan 0.000 0.429 44 A N 4.803 127.638 122.820 0.025 0.000 2.524 44 A HA 1.110 5.430 4.320 0.000 0.000 0.286 44 A C -1.496 176.225 177.584 0.228 0.000 1.203 44 A CA -0.622 51.471 52.037 0.093 0.000 0.736 44 A CB 2.312 21.314 19.000 0.003 0.000 1.322 44 A HN 1.549 nan 8.150 nan 0.000 0.424 45 Y N -1.485 118.836 120.300 0.035 0.000 2.656 45 Y HA 0.757 5.307 4.550 0.000 0.000 0.334 45 Y C -1.024 174.882 175.900 0.010 0.000 1.179 45 Y CA -1.020 57.027 58.100 -0.087 0.000 1.050 45 Y CB 1.288 39.654 38.460 -0.157 0.000 1.308 45 Y HN 0.768 nan 8.280 nan 0.000 0.456 46 K N 2.401 122.815 120.400 0.024 0.000 2.397 46 K HA 0.461 4.781 4.320 0.000 0.000 0.253 46 K C -1.510 175.107 176.600 0.028 0.000 0.932 46 K CA -0.773 55.508 56.287 -0.011 0.000 0.795 46 K CB 1.248 33.791 32.500 0.071 0.000 1.159 46 K HN 0.829 nan 8.250 nan 0.000 0.424 47 N N 2.931 121.662 118.700 0.052 0.000 2.530 47 N HA 0.230 4.970 4.740 0.000 0.000 0.273 47 N C -0.827 174.668 175.510 -0.024 0.000 1.173 47 N CA -0.132 52.961 53.050 0.072 0.000 0.967 47 N CB 0.581 39.134 38.487 0.110 0.000 1.109 47 N HN 0.452 nan 8.380 nan 0.000 0.453 48 I N 0.760 121.299 120.570 -0.051 0.000 2.362 48 I HA 0.237 4.407 4.170 0.000 0.000 0.289 48 I C 0.678 176.838 176.117 0.071 0.000 0.994 48 I CA -0.123 61.151 61.300 -0.043 0.000 1.158 48 I CB 1.596 39.508 38.000 -0.146 0.000 1.315 48 I HN 0.314 nan 8.210 nan 0.000 0.451 49 T N 4.424 119.080 114.554 0.170 0.000 2.916 49 T HA 0.315 4.665 4.350 0.000 0.000 0.292 49 T C 0.637 175.440 174.700 0.171 0.000 1.064 49 T CA -0.366 61.820 62.100 0.144 0.000 1.011 49 T CB 0.672 69.623 68.868 0.138 0.000 1.152 49 T HN 0.350 nan 8.240 nan 0.000 0.510 50 F N 2.411 122.335 119.950 -0.043 0.000 2.325 50 F HA 0.203 4.730 4.527 0.000 0.000 0.299 50 F C 1.865 177.747 175.800 0.137 0.000 1.090 50 F CA 1.227 59.172 58.000 -0.091 0.000 1.392 50 F CB -0.110 38.831 39.000 -0.099 0.000 1.053 50 F HN 0.664 nan 8.300 nan 0.000 0.521 51 N N 1.060 119.857 118.700 0.162 0.000 2.585 51 N HA -0.073 4.667 4.740 0.000 0.000 0.213 51 N C -0.725 174.852 175.510 0.113 0.000 1.385 51 N CA 0.047 53.164 53.050 0.111 0.000 0.871 51 N CB -0.235 38.336 38.487 0.139 0.000 1.154 51 N HN 0.465 nan 8.380 nan 0.000 0.474 52 E N -0.281 120.013 120.200 0.157 0.000 2.183 52 E HA 0.015 4.365 4.350 0.000 0.000 0.271 52 E C -0.113 176.505 176.600 0.030 0.000 0.919 52 E CA -0.546 55.941 56.400 0.145 0.000 0.781 52 E CB 1.744 31.559 29.700 0.191 0.000 1.140 52 E HN 0.119 nan 8.360 nan 0.000 0.402 53 D N 2.000 122.402 120.400 0.002 0.000 2.149 53 D HA -0.175 4.465 4.640 0.000 0.000 0.198 53 D C 1.648 177.863 176.300 -0.141 0.000 0.990 53 D CA 0.820 54.794 54.000 -0.044 0.000 0.839 53 D CB 0.177 40.978 40.800 0.002 0.000 0.948 53 D HN 0.278 nan 8.370 nan 0.000 0.460 54 V N -0.442 119.310 119.914 -0.270 0.000 2.453 54 V HA -0.245 3.875 4.120 0.000 0.000 0.252 54 V C 1.705 177.551 176.094 -0.412 0.000 1.068 54 V CA 1.631 63.681 62.300 -0.417 0.000 1.070 54 V CB -0.649 30.797 31.823 -0.630 0.000 0.664 54 V HN 0.281 nan 8.190 nan 0.000 0.461 55 F N 0.138 119.998 119.950 -0.149 0.000 2.604 55 F HA -0.018 4.509 4.527 0.000 0.000 0.298 55 F C 2.216 177.937 175.800 -0.132 0.000 1.131 55 F CA 0.845 58.757 58.000 -0.146 0.000 1.457 55 F CB -0.395 38.468 39.000 -0.229 0.000 1.095 55 F HN 0.249 nan 8.300 nan 0.000 0.574 56 N N 0.226 118.924 118.700 -0.005 0.000 2.289 56 N HA -0.083 4.657 4.740 0.000 0.000 0.184 56 N C 1.866 177.393 175.510 0.028 0.000 1.016 56 N CA 1.397 54.453 53.050 0.010 0.000 0.872 56 N CB -0.246 38.234 38.487 -0.010 0.000 0.973 56 N HN 0.331 nan 8.380 nan 0.000 0.433 57 G N -1.799 106.994 108.800 -0.012 0.000 3.839 57 G HA2 0.055 4.015 3.960 0.000 0.000 0.286 57 G HA3 0.055 4.015 3.960 0.000 0.000 0.286 57 G C -0.415 174.428 174.900 -0.096 0.000 1.005 57 G CA -0.157 44.935 45.100 -0.014 0.000 0.824 57 G HN 0.309 nan 8.290 nan 0.000 0.489 58 H N -0.413 118.480 119.070 -0.294 0.000 2.643 58 H HA 0.528 5.084 4.556 0.000 0.000 0.229 58 H C -1.452 173.621 175.328 -0.425 0.000 1.410 58 H CA -0.500 55.071 56.048 -0.796 0.000 1.458 58 H CB -0.060 29.258 29.762 -0.739 0.000 1.792 58 H HN 0.039 nan 8.280 nan 0.000 0.563 59 F N 1.459 121.479 119.950 0.117 0.000 2.611 59 F HA 0.469 4.996 4.527 0.000 0.000 0.324 59 F C -2.153 173.697 175.800 0.083 0.000 1.061 59 F CA -2.862 55.148 58.000 0.017 0.000 0.954 59 F CB 1.371 40.325 39.000 -0.077 0.000 1.301 59 F HN 0.247 nan 8.300 nan 0.000 0.482 60 P HA 0.077 nan 4.420 nan 0.000 0.261 60 P C -0.812 176.591 177.300 0.172 0.000 1.203 60 P CA 0.705 63.913 63.100 0.180 0.000 0.767 60 P CB -0.097 31.684 31.700 0.135 0.000 0.785 61 N N 1.973 120.778 118.700 0.175 0.000 2.783 61 N HA -0.211 4.529 4.740 0.000 0.000 0.247 61 N C -0.117 175.473 175.510 0.133 0.000 1.089 61 N CA 0.421 53.552 53.050 0.135 0.000 0.690 61 N CB -0.941 37.599 38.487 0.088 0.000 0.991 61 N HN 0.506 nan 8.380 nan 0.000 0.552 62 K N -0.477 120.035 120.400 0.187 0.000 2.498 62 K HA 0.049 4.369 4.320 0.000 0.000 0.229 62 K C -3.084 173.681 176.600 0.275 0.000 1.647 62 K CA -0.660 55.741 56.287 0.190 0.000 0.752 62 K CB 0.671 33.269 32.500 0.163 0.000 1.381 62 K HN -0.091 nan 8.250 nan 0.000 0.415 63 P HA 0.135 nan 4.420 nan 0.000 0.270 63 P C -0.433 177.074 177.300 0.345 0.000 1.242 63 P CA -0.106 63.171 63.100 0.296 0.000 0.768 63 P CB 0.412 32.089 31.700 -0.039 0.000 0.820 64 I N 4.805 125.690 120.570 0.523 0.000 2.447 64 I HA 0.234 4.404 4.170 0.000 0.000 0.287 64 I C 0.230 176.671 176.117 0.541 0.000 1.023 64 I CA -1.179 60.415 61.300 0.490 0.000 1.083 64 I CB 0.964 39.215 38.000 0.419 0.000 1.245 64 I HN 0.214 nan 8.210 nan 0.000 0.434 65 F N 8.594 128.755 119.950 0.351 0.000 2.571 65 F HA 0.229 4.756 4.527 0.000 0.000 0.384 65 F C -1.691 174.039 175.800 -0.117 0.000 1.058 65 F CA -1.418 56.629 58.000 0.077 0.000 1.200 65 F CB 0.357 39.435 39.000 0.130 0.000 1.077 65 F HN 0.280 nan 8.300 nan 0.000 0.558 66 P HA -0.003 nan 4.420 nan 0.000 0.258 66 P C 0.736 177.748 177.300 -0.480 0.000 1.172 66 P CA 0.662 63.301 63.100 -0.769 0.000 0.762 66 P CB 0.630 31.726 31.700 -1.007 0.000 0.764 67 G N 3.425 111.926 108.800 -0.498 0.000 2.513 67 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 67 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 67 G C 1.428 176.167 174.900 -0.268 0.000 1.160 67 G CA 1.254 45.849 45.100 -0.843 0.000 0.767 67 G HN 0.490 nan 8.290 nan 0.000 0.571 68 V N -0.720 119.102 119.914 -0.154 0.000 2.568 68 V HA -0.057 4.063 4.120 0.000 0.000 0.253 68 V C 2.584 178.681 176.094 0.004 0.000 1.072 68 V CA 1.703 64.028 62.300 0.040 0.000 1.084 68 V CB -0.503 31.320 31.823 -0.001 0.000 0.676 68 V HN 0.356 nan 8.190 nan 0.000 0.469 69 L N -0.817 120.308 121.223 -0.163 0.000 2.395 69 L HA 0.114 4.454 4.340 0.000 0.000 0.218 69 L C 2.468 179.430 176.870 0.153 0.000 1.130 69 L CA 0.995 55.739 54.840 -0.159 0.000 0.826 69 L CB -0.301 41.383 42.059 -0.624 0.000 0.941 69 L HN 0.316 nan 8.230 nan 0.000 0.451 70 I N -1.024 119.688 120.570 0.237 0.000 2.333 70 I HA -0.189 3.981 4.170 0.000 0.000 0.246 70 I C 2.412 178.746 176.117 0.361 0.000 1.106 70 I CA 0.703 62.267 61.300 0.439 0.000 1.411 70 I CB -0.120 38.135 38.000 0.425 0.000 1.082 70 I HN -0.025 nan 8.210 nan 0.000 0.420 71 V N 0.982 121.076 119.914 0.300 0.000 2.343 71 V HA -0.291 3.829 4.120 0.000 0.000 0.247 71 V C 2.539 178.673 176.094 0.067 0.000 1.051 71 V CA 2.208 64.647 62.300 0.230 0.000 1.036 71 V CB -0.670 31.330 31.823 0.295 0.000 0.654 71 V HN 0.435 nan 8.190 nan 0.000 0.451 72 E N 1.170 121.401 120.200 0.051 0.000 2.058 72 E HA -0.168 4.182 4.350 0.000 0.000 0.194 72 E C 2.200 178.664 176.600 -0.227 0.000 0.997 72 E CA 1.879 58.228 56.400 -0.084 0.000 0.801 72 E CB -0.915 28.776 29.700 -0.015 0.000 0.746 72 E HN 0.468 nan 8.360 nan 0.000 0.450 73 G N 0.121 108.800 108.800 -0.201 0.000 2.422 73 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 73 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 73 G C 1.636 175.884 174.900 -1.086 0.000 1.146 73 G CA 1.125 45.842 45.100 -0.638 0.000 0.769 73 G HN 0.277 nan 8.290 nan 0.000 0.547 74 M N 0.772 119.987 119.600 -0.641 0.000 2.117 74 M HA 0.019 4.499 4.480 0.000 0.000 0.262 74 M C 3.038 179.151 176.300 -0.311 0.000 1.065 74 M CA 1.382 56.470 55.300 -0.353 0.000 1.114 74 M CB -0.204 32.408 32.600 0.019 0.000 1.361 74 M HN 0.302 nan 8.290 nan 0.000 0.408 75 A N -0.146 122.466 122.820 -0.347 0.000 1.972 75 A HA -0.194 4.126 4.320 0.000 0.000 0.219 75 A C 1.989 179.334 177.584 -0.399 0.000 1.169 75 A CA 1.502 53.276 52.037 -0.439 0.000 0.635 75 A CB -0.575 17.902 19.000 -0.871 0.000 0.810 75 A HN 0.557 nan 8.150 nan 0.000 0.446 76 Q N -0.560 118.977 119.800 -0.438 0.000 2.083 76 Q HA -0.070 4.270 4.340 0.000 0.000 0.198 76 Q C 2.439 178.249 176.000 -0.316 0.000 0.969 76 Q CA 1.485 57.023 55.803 -0.442 0.000 0.838 76 Q CB -0.101 28.303 28.738 -0.555 0.000 0.900 76 Q HN 0.647 nan 8.270 nan 0.000 0.436 77 S N 0.412 115.901 115.700 -0.352 0.000 2.359 77 S HA -0.154 4.316 4.470 0.000 0.000 0.224 77 S C 1.933 176.472 174.600 -0.101 0.000 1.035 77 S CA 1.227 59.295 58.200 -0.221 0.000 1.018 77 S CB -0.640 62.419 63.200 -0.235 0.000 0.876 77 S HN 0.635 nan 8.310 nan 0.000 0.448 78 G N 1.129 109.850 108.800 -0.131 0.000 2.418 78 G HA2 -0.061 3.899 3.960 0.000 0.000 0.217 78 G HA3 -0.061 3.899 3.960 0.000 0.000 0.217 78 G C 1.420 176.242 174.900 -0.131 0.000 1.158 78 G CA 0.926 45.975 45.100 -0.085 0.000 0.771 78 G HN 0.569 nan 8.290 nan 0.000 0.545 79 G N 0.119 108.827 108.800 -0.154 0.000 2.422 79 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 79 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 79 G C 1.571 176.404 174.900 -0.112 0.000 1.140 79 G CA 0.700 45.705 45.100 -0.159 0.000 0.775 79 G HN 0.384 nan 8.290 nan 0.000 0.545 80 F N 0.448 120.274 119.950 -0.208 0.000 2.234 80 F HA 0.112 4.639 4.527 0.000 0.000 0.299 80 F C 2.149 177.859 175.800 -0.149 0.000 1.087 80 F CA 0.796 58.695 58.000 -0.168 0.000 1.340 80 F CB 0.102 38.979 39.000 -0.205 0.000 1.031 80 F HN 0.121 nan 8.300 nan 0.000 0.500 81 L N 0.645 121.855 121.223 -0.020 0.000 2.068 81 L HA 0.126 4.466 4.340 0.000 0.000 0.204 81 L C 2.479 179.074 176.870 -0.458 0.000 1.076 81 L CA 1.978 56.742 54.840 -0.126 0.000 0.753 81 L CB -1.392 40.640 42.059 -0.044 0.000 0.910 81 L HN 0.065 nan 8.230 nan 0.000 0.439 82 A N -0.888 121.510 122.820 -0.704 0.000 1.978 82 A HA -0.271 4.049 4.320 0.000 0.000 0.220 82 A C 2.231 179.184 177.584 -1.053 0.000 1.170 82 A CA 2.072 53.148 52.037 -1.601 0.000 0.636 82 A CB -1.116 17.005 19.000 -1.466 0.000 0.810 82 A HN 0.577 nan 8.150 nan 0.000 0.448 83 F N 1.593 121.183 119.950 -0.600 0.000 2.053 83 F HA -0.123 4.404 4.527 0.000 0.000 0.292 83 F C 2.765 178.411 175.800 -0.256 0.000 1.125 83 F CA 2.483 60.305 58.000 -0.296 0.000 1.193 83 F CB -0.846 37.980 39.000 -0.290 0.000 0.996 83 F HN 0.285 nan 8.300 nan 0.000 0.470 84 T N -2.236 112.049 114.554 -0.449 0.000 2.946 84 T HA -0.144 4.206 4.350 0.000 0.000 0.271 84 T C 2.083 176.600 174.700 -0.305 0.000 1.104 84 T CA 1.449 63.309 62.100 -0.401 0.000 1.114 84 T CB -0.817 67.846 68.868 -0.343 0.000 0.867 84 T HN 0.264 nan 8.240 nan 0.000 0.513 85 S N 0.953 116.451 115.700 -0.337 0.000 2.357 85 S HA 0.187 4.657 4.470 0.000 0.000 0.221 85 S C 1.718 176.203 174.600 -0.193 0.000 1.031 85 S CA 0.678 58.766 58.200 -0.187 0.000 0.982 85 S CB -0.368 62.751 63.200 -0.135 0.000 0.853 85 S HN 0.415 nan 8.310 nan 0.000 0.458 86 L N 0.086 121.095 121.223 -0.356 0.000 1.913 86 L HA -0.011 4.329 4.340 0.000 0.000 0.215 86 L C 2.248 178.838 176.870 -0.467 0.000 1.117 86 L CA 0.981 55.535 54.840 -0.478 0.000 0.798 86 L CB -0.585 40.932 42.059 -0.905 0.000 0.893 86 L HN 0.421 nan 8.230 nan 0.000 0.440 87 W N 0.873 121.878 121.300 -0.492 0.000 2.632 87 W HA 0.054 4.714 4.660 0.000 0.000 0.248 87 W C 1.162 177.461 176.519 -0.367 0.000 1.259 87 W CA 1.087 58.159 57.345 -0.454 0.000 1.288 87 W CB -1.583 27.525 29.460 -0.586 0.000 1.136 87 W HN 0.538 nan 8.180 nan 0.000 0.640 88 G N 0.723 109.411 108.800 -0.187 0.000 2.782 88 G HA2 -0.320 3.640 3.960 0.000 0.000 0.228 88 G HA3 -0.320 3.640 3.960 0.000 0.000 0.228 88 G C -0.857 174.083 174.900 0.066 0.000 1.372 88 G CA -0.539 44.547 45.100 -0.024 0.000 0.862 88 G HN 0.078 nan 8.290 nan 0.000 0.547 89 F N 2.369 122.361 119.950 0.070 0.000 2.662 89 F HA 0.393 4.920 4.527 0.000 0.000 0.343 89 F C 0.625 176.531 175.800 0.176 0.000 1.302 89 F CA 0.111 58.200 58.000 0.147 0.000 1.142 89 F CB 0.164 39.283 39.000 0.198 0.000 1.524 89 F HN 0.363 nan 8.300 nan 0.000 0.668 90 D N 7.201 127.623 120.400 0.037 0.000 2.462 90 D HA 0.225 4.865 4.640 0.000 0.000 0.249 90 D C -2.061 174.158 176.300 -0.134 0.000 1.117 90 D CA -1.843 52.164 54.000 0.011 0.000 0.900 90 D CB 1.714 42.575 40.800 0.103 0.000 1.039 90 D HN 0.195 nan 8.370 nan 0.000 0.516 91 P HA -0.133 nan 4.420 nan 0.000 0.215 91 P C 1.040 178.212 177.300 -0.212 0.000 1.153 91 P CA 1.119 64.039 63.100 -0.299 0.000 0.853 91 P CB 0.605 32.183 31.700 -0.203 0.000 0.788 92 E N -0.573 119.544 120.200 -0.139 0.000 2.012 92 E HA -0.170 4.180 4.350 0.000 0.000 0.197 92 E C 2.053 178.545 176.600 -0.180 0.000 1.007 92 E CA 1.143 57.468 56.400 -0.126 0.000 0.816 92 E CB -0.688 28.964 29.700 -0.080 0.000 0.762 92 E HN 0.212 nan 8.360 nan 0.000 0.451 93 I N 1.286 121.735 120.570 -0.202 0.000 2.163 93 I HA -0.317 3.853 4.170 0.000 0.000 0.243 93 I C 2.616 178.496 176.117 -0.395 0.000 1.085 93 I CA 1.127 62.218 61.300 -0.348 0.000 1.347 93 I CB -0.435 37.243 38.000 -0.537 0.000 1.044 93 I HN 0.111 nan 8.210 nan 0.000 0.408 94 A N 0.584 123.181 122.820 -0.371 0.000 1.908 94 A HA -0.292 4.028 4.320 0.000 0.000 0.218 94 A C 2.373 179.709 177.584 -0.414 0.000 1.181 94 A CA 2.046 53.704 52.037 -0.631 0.000 0.627 94 A CB -0.634 17.736 19.000 -1.049 0.000 0.818 94 A HN 0.368 nan 8.150 nan 0.000 0.445 95 K N -0.170 120.046 120.400 -0.308 0.000 2.089 95 K HA -0.169 4.151 4.320 0.000 0.000 0.210 95 K C 0.597 177.086 176.600 -0.185 0.000 1.048 95 K CA 1.707 57.865 56.287 -0.214 0.000 0.926 95 K CB -0.386 32.017 32.500 -0.162 0.000 0.714 95 K HN 0.604 nan 8.250 nan 0.000 0.448 96 T N -0.347 114.089 114.554 -0.196 0.000 3.162 96 T HA 0.456 4.806 4.350 0.000 0.000 0.316 96 T C -0.477 174.119 174.700 -0.173 0.000 1.182 96 T CA -0.625 61.381 62.100 -0.156 0.000 1.015 96 T CB 0.627 69.412 68.868 -0.139 0.000 1.089 96 T HN 0.154 nan 8.240 nan 0.000 0.646 97 K N 1.937 122.249 120.400 -0.147 0.000 3.073 97 K HA 0.671 4.991 4.320 0.000 0.000 0.300 97 K C -2.132 174.413 176.600 -0.091 0.000 1.082 97 K CA -0.848 55.369 56.287 -0.117 0.000 0.803 97 K CB 1.408 33.806 32.500 -0.170 0.000 1.488 97 K HN 0.542 nan 8.250 nan 0.000 0.372 98 I N -0.061 120.482 120.570 -0.043 0.000 3.033 98 I HA 0.468 4.638 4.170 0.000 0.000 0.306 98 I C -1.708 174.425 176.117 0.026 0.000 1.473 98 I CA -0.750 60.529 61.300 -0.035 0.000 0.951 98 I CB 2.280 40.254 38.000 -0.044 0.000 1.338 98 I HN 0.289 nan 8.210 nan 0.000 0.518 99 V N 4.597 124.538 119.914 0.046 0.000 2.703 99 V HA 0.412 4.532 4.120 0.000 0.000 0.290 99 V C 0.298 176.467 176.094 0.124 0.000 1.035 99 V CA -0.182 62.172 62.300 0.089 0.000 1.185 99 V CB 0.768 32.637 31.823 0.076 0.000 1.178 99 V HN 0.753 nan 8.190 nan 0.000 0.562 100 A N 2.736 125.638 122.820 0.135 0.000 2.477 100 A HA 0.648 4.968 4.320 0.000 0.000 0.246 100 A C -0.255 177.517 177.584 0.313 0.000 1.078 100 A CA 0.129 52.295 52.037 0.215 0.000 0.770 100 A CB -0.013 19.067 19.000 0.133 0.000 1.011 100 A HN 0.834 nan 8.150 nan 0.000 0.494 101 F N 1.916 121.896 119.950 0.050 0.000 2.421 101 F HA 0.519 5.046 4.527 0.000 0.000 0.337 101 F C 0.928 176.756 175.800 0.048 0.000 1.105 101 F CA -2.014 56.020 58.000 0.057 0.000 1.049 101 F CB 0.754 39.789 39.000 0.057 0.000 1.139 101 F HN 0.604 nan 8.300 nan 0.000 0.479 102 M N 0.727 120.392 119.600 0.108 0.000 2.476 102 M HA 0.207 4.687 4.480 0.000 0.000 0.262 102 M C -0.211 176.037 176.300 -0.085 0.000 1.111 102 M CA 0.693 55.982 55.300 -0.018 0.000 1.127 102 M CB -0.651 31.972 32.600 0.039 0.000 1.376 102 M HN 0.705 nan 8.290 nan 0.000 0.465 103 T N -0.359 114.163 114.554 -0.053 0.000 2.821 103 T HA 0.759 5.109 4.350 0.000 0.000 0.306 103 T C -0.925 173.781 174.700 0.011 0.000 1.313 103 T CA -0.839 61.229 62.100 -0.053 0.000 1.012 103 T CB 2.416 71.290 68.868 0.010 0.000 1.298 103 T HN 0.252 nan 8.240 nan 0.000 0.502 104 I N 0.563 121.135 120.570 0.005 0.000 2.692 104 I HA 0.651 4.821 4.170 0.000 0.000 0.293 104 I C -1.593 174.550 176.117 0.043 0.000 1.200 104 I CA -0.660 60.688 61.300 0.080 0.000 1.036 104 I CB 2.486 40.542 38.000 0.094 0.000 1.258 104 I HN 0.690 nan 8.210 nan 0.000 0.421 105 D N 3.574 124.005 120.400 0.051 0.000 2.661 105 D HA 0.435 5.075 4.640 0.000 0.000 0.228 105 D C -1.212 175.095 176.300 0.011 0.000 1.210 105 D CA -0.627 53.387 54.000 0.024 0.000 0.826 105 D CB 1.854 42.669 40.800 0.025 0.000 1.542 105 D HN 0.393 nan 8.370 nan 0.000 0.447 106 K N -0.261 120.135 120.400 -0.007 0.000 3.257 106 K HA -0.119 4.201 4.320 0.000 0.000 0.270 106 K C -0.923 175.642 176.600 -0.059 0.000 0.984 106 K CA 0.173 56.445 56.287 -0.024 0.000 0.739 106 K CB -1.276 31.220 32.500 -0.007 0.000 1.351 106 K HN 0.127 nan 8.250 nan 0.000 0.463 107 V N 1.181 121.034 119.914 -0.101 0.000 2.498 107 V HA 0.262 4.383 4.120 0.000 0.000 0.279 107 V C 0.444 176.320 176.094 -0.363 0.000 1.048 107 V CA 0.004 62.167 62.300 -0.229 0.000 0.967 107 V CB 1.451 33.132 31.823 -0.237 0.000 0.988 107 V HN 0.220 nan 8.190 nan 0.000 0.473 108 K N 4.870 124.994 120.400 -0.461 0.000 2.482 108 K HA 0.531 4.851 4.320 0.000 0.000 0.251 108 K C -1.579 174.760 176.600 -0.435 0.000 0.936 108 K CA -0.393 55.664 56.287 -0.382 0.000 0.791 108 K CB 2.376 34.793 32.500 -0.137 0.000 1.213 108 K HN 0.461 nan 8.250 nan 0.000 0.428 109 F N 2.595 122.592 119.950 0.078 0.000 2.361 109 F HA 0.382 4.909 4.527 0.000 0.000 0.364 109 F C 1.384 177.230 175.800 0.077 0.000 1.117 109 F CA -0.678 57.375 58.000 0.088 0.000 1.071 109 F CB 1.281 40.342 39.000 0.101 0.000 1.188 109 F HN 0.378 nan 8.300 nan 0.000 0.464 110 R N 2.523 123.160 120.500 0.229 0.000 2.146 110 R HA 0.363 4.703 4.340 0.000 0.000 0.206 110 R C -0.159 176.225 176.300 0.141 0.000 1.049 110 R CA 0.656 56.844 56.100 0.148 0.000 1.029 110 R CB 0.542 30.902 30.300 0.100 0.000 0.949 110 R HN 0.469 nan 8.270 nan 0.000 0.471 111 I N 1.950 122.615 120.570 0.159 0.000 2.656 111 I HA 0.272 4.442 4.170 0.000 0.000 0.292 111 I C -2.494 173.709 176.117 0.143 0.000 1.144 111 I CA -2.634 58.743 61.300 0.128 0.000 1.038 111 I CB 2.748 40.805 38.000 0.096 0.000 1.244 111 I HN -0.145 nan 8.210 nan 0.000 0.420 112 P HA 0.167 nan 4.420 nan 0.000 0.275 112 P C -0.717 176.668 177.300 0.141 0.000 1.227 112 P CA -0.160 63.024 63.100 0.141 0.000 0.781 112 P CB 1.306 33.089 31.700 0.139 0.000 0.906 113 V N 3.428 123.448 119.914 0.176 0.000 2.439 113 V HA 0.464 4.584 4.120 0.000 0.000 0.282 113 V C 0.983 177.204 176.094 0.213 0.000 1.039 113 V CA 0.011 62.412 62.300 0.168 0.000 0.913 113 V CB 1.180 33.113 31.823 0.184 0.000 0.983 113 V HN 0.877 nan 8.190 nan 0.000 0.460 114 T N 3.027 117.658 114.554 0.129 0.000 2.887 114 T HA 0.625 4.975 4.350 0.000 0.000 0.292 114 T C -3.121 171.584 174.700 0.009 0.000 1.087 114 T CA -2.608 59.547 62.100 0.091 0.000 1.009 114 T CB 2.130 71.029 68.868 0.052 0.000 1.203 114 T HN 0.337 nan 8.240 nan 0.000 0.518 115 P HA 0.314 nan 4.420 nan 0.000 0.262 115 P C 1.044 178.322 177.300 -0.036 0.000 1.182 115 P CA 1.574 64.608 63.100 -0.111 0.000 0.761 115 P CB 0.181 31.781 31.700 -0.167 0.000 0.795 116 G N 1.929 110.722 108.800 -0.011 0.000 2.218 116 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 116 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 116 G C -0.078 174.813 174.900 -0.015 0.000 0.994 116 G CA -0.413 44.682 45.100 -0.009 0.000 0.637 116 G HN 0.481 nan 8.290 nan 0.000 0.505 117 D N 0.215 120.602 120.400 -0.021 0.000 2.283 117 D HA 0.504 5.144 4.640 0.000 0.000 0.248 117 D C 0.459 176.728 176.300 -0.052 0.000 1.072 117 D CA -0.218 53.761 54.000 -0.034 0.000 0.929 117 D CB 0.850 41.633 40.800 -0.030 0.000 1.182 117 D HN 0.207 nan 8.370 nan 0.000 0.433 118 R N 1.915 122.372 120.500 -0.071 0.000 2.239 118 R HA 0.254 4.594 4.340 0.000 0.000 0.332 118 R C -1.038 175.190 176.300 -0.120 0.000 0.988 118 R CA -0.842 55.205 56.100 -0.089 0.000 0.859 118 R CB 0.336 30.527 30.300 -0.181 0.000 1.148 118 R HN 0.218 nan 8.270 nan 0.000 0.482 119 L N 5.168 126.305 121.223 -0.143 0.000 2.282 119 L HA 0.243 4.583 4.340 0.000 0.000 0.287 119 L C -0.514 176.098 176.870 -0.431 0.000 1.075 119 L CA 0.216 54.890 54.840 -0.277 0.000 0.839 119 L CB 0.772 42.611 42.059 -0.367 0.000 1.219 119 L HN 0.514 nan 8.230 nan 0.000 0.434 120 E N 4.643 124.659 120.200 -0.308 0.000 2.227 120 E HA 0.255 4.605 4.350 0.000 0.000 0.282 120 E C -1.404 175.005 176.600 -0.317 0.000 1.015 120 E CA -0.422 55.812 56.400 -0.277 0.000 0.823 120 E CB 0.887 30.513 29.700 -0.123 0.000 1.081 120 E HN 0.448 nan 8.360 nan 0.000 0.396 121 Y N 1.437 121.711 120.300 -0.043 0.000 2.328 121 Y HA 0.226 4.776 4.550 0.000 0.000 0.337 121 Y C 0.304 176.106 175.900 -0.164 0.000 1.008 121 Y CA -0.723 57.361 58.100 -0.026 0.000 1.129 121 Y CB 0.986 39.436 38.460 -0.017 0.000 1.185 121 Y HN 0.442 nan 8.280 nan 0.000 0.476 122 H N 5.142 124.323 119.070 0.184 0.000 2.725 122 H HA 0.320 4.876 4.556 0.000 0.000 0.283 122 H C -1.007 174.391 175.328 0.117 0.000 1.110 122 H CA -0.402 55.721 56.048 0.124 0.000 1.289 122 H CB 0.912 30.724 29.762 0.084 0.000 1.400 122 H HN 0.418 nan 8.280 nan 0.000 0.493 123 L N 2.492 123.820 121.223 0.175 0.000 2.334 123 L HA 0.432 4.772 4.340 0.000 0.000 0.273 123 L C 0.236 177.186 176.870 0.133 0.000 1.013 123 L CA -0.796 54.128 54.840 0.140 0.000 0.816 123 L CB 1.957 44.075 42.059 0.097 0.000 1.278 123 L HN 0.544 nan 8.230 nan 0.000 0.431 124 E N 0.294 120.569 120.200 0.126 0.000 2.317 124 E HA 0.384 4.734 4.350 0.000 0.000 0.270 124 E C -0.648 176.033 176.600 0.135 0.000 0.885 124 E CA -0.580 55.893 56.400 0.122 0.000 0.760 124 E CB 2.473 32.236 29.700 0.105 0.000 1.227 124 E HN 0.200 nan 8.360 nan 0.000 0.434 125 V N 4.746 124.754 119.914 0.155 0.000 2.052 125 V HA 0.013 4.133 4.120 0.000 0.000 0.281 125 V C 1.484 177.661 176.094 0.138 0.000 1.668 125 V CA 0.253 62.672 62.300 0.199 0.000 1.621 125 V CB -1.507 30.486 31.823 0.283 0.000 1.488 125 V HN 0.705 nan 8.190 nan 0.000 0.513 126 L N -0.399 120.890 121.223 0.110 0.000 2.058 126 L HA -0.195 4.145 4.340 0.000 0.000 0.226 126 L C 1.267 178.165 176.870 0.047 0.000 1.089 126 L CA 1.735 56.618 54.840 0.072 0.000 0.799 126 L CB -0.376 41.723 42.059 0.066 0.000 0.900 126 L HN 0.381 nan 8.230 nan 0.000 0.442 127 K N -0.716 119.713 120.400 0.048 0.000 2.581 127 K HA 0.335 4.655 4.320 0.000 0.000 0.249 127 K C -1.596 174.979 176.600 -0.041 0.000 0.966 127 K CA -0.470 55.809 56.287 -0.012 0.000 0.811 127 K CB 2.032 34.518 32.500 -0.022 0.000 1.223 127 K HN 0.131 nan 8.250 nan 0.000 0.438 128 H N 2.084 120.973 119.070 -0.300 0.000 2.689 128 H HA 0.434 4.990 4.556 0.000 0.000 0.346 128 H C -0.516 174.450 175.328 -0.604 0.000 1.037 128 H CA -0.494 55.156 56.048 -0.662 0.000 1.234 128 H CB 1.612 30.673 29.762 -1.168 0.000 1.572 128 H HN 0.583 nan 8.280 nan 0.000 0.524 129 K N 2.823 122.883 120.400 -0.568 0.000 4.310 129 K HA 0.459 4.779 4.320 0.000 0.000 0.185 129 K C 1.147 177.539 176.600 -0.348 0.000 1.134 129 K CA -0.062 55.957 56.287 -0.446 0.000 1.860 129 K CB -0.032 32.335 32.500 -0.222 0.000 2.614 129 K HN 0.684 nan 8.250 nan 0.000 0.570 130 G N 0.778 109.486 108.800 -0.153 0.000 3.056 130 G HA2 -0.015 3.945 3.960 0.000 0.000 0.175 130 G HA3 -0.015 3.945 3.960 0.000 0.000 0.175 130 G C 1.009 175.956 174.900 0.079 0.000 1.894 130 G CA 0.054 45.126 45.100 -0.046 0.000 0.910 130 G HN 0.370 nan 8.290 nan 0.000 0.462 131 M N 0.559 120.248 119.600 0.147 0.000 2.618 131 M HA 0.341 4.821 4.480 0.000 0.000 0.240 131 M C 0.521 177.079 176.300 0.431 0.000 1.123 131 M CA 0.326 55.801 55.300 0.293 0.000 1.060 131 M CB -0.368 32.363 32.600 0.217 0.000 1.535 131 M HN 0.086 nan 8.290 nan 0.000 0.507 132 I N -0.052 120.685 120.570 0.278 0.000 2.365 132 I HA 0.141 4.312 4.170 0.000 0.000 0.291 132 I C -1.136 175.130 176.117 0.248 0.000 1.004 132 I CA -0.345 61.122 61.300 0.279 0.000 1.311 132 I CB 0.926 39.001 38.000 0.124 0.000 1.401 132 I HN 0.099 nan 8.210 nan 0.000 0.491 133 W N 4.834 126.186 121.300 0.086 0.000 2.883 133 W HA 0.400 5.060 4.660 0.000 0.000 0.335 133 W C -0.364 176.204 176.519 0.082 0.000 1.083 133 W CA -0.539 56.858 57.345 0.087 0.000 1.233 133 W CB 1.151 30.633 29.460 0.037 0.000 1.412 133 W HN 0.260 nan 8.180 nan 0.000 0.490 134 Q N 2.884 122.833 119.800 0.249 0.000 2.372 134 Q HA 0.592 4.932 4.340 0.000 0.000 0.259 134 Q C -1.384 174.733 176.000 0.195 0.000 0.993 134 Q CA -0.358 55.551 55.803 0.176 0.000 0.854 134 Q CB 1.748 30.544 28.738 0.097 0.000 1.231 134 Q HN 0.468 nan 8.270 nan 0.000 0.462 135 V N 1.871 121.894 119.914 0.181 0.000 2.914 135 V HA 0.943 5.063 4.120 0.000 0.000 0.314 135 V C 0.088 176.255 176.094 0.122 0.000 1.084 135 V CA -0.559 61.835 62.300 0.157 0.000 0.963 135 V CB 2.299 34.210 31.823 0.145 0.000 1.025 135 V HN 0.825 nan 8.190 nan 0.000 0.432 136 G N 0.413 109.280 108.800 0.111 0.000 2.698 136 G HA2 0.821 4.781 3.960 0.000 0.000 0.293 136 G HA3 0.821 4.781 3.960 0.000 0.000 0.293 136 G C -0.515 174.447 174.900 0.104 0.000 1.437 136 G CA 0.182 45.341 45.100 0.098 0.000 0.852 136 G HN 1.340 nan 8.290 nan 0.000 0.499 137 G N -0.997 107.865 108.800 0.104 0.000 2.404 137 G HA2 0.742 4.702 3.960 0.000 0.000 0.253 137 G HA3 0.742 4.702 3.960 0.000 0.000 0.253 137 G C -0.319 174.657 174.900 0.127 0.000 1.253 137 G CA 1.104 46.277 45.100 0.122 0.000 0.917 137 G HN 1.789 nan 8.290 nan 0.000 0.480 138 T N -2.348 112.308 114.554 0.170 0.000 2.716 138 T HA 0.899 5.249 4.350 0.000 0.000 0.286 138 T C -0.480 174.362 174.700 0.236 0.000 1.052 138 T CA 0.067 62.267 62.100 0.166 0.000 1.024 138 T CB 1.614 70.545 68.868 0.105 0.000 1.349 138 T HN 2.221 nan 8.240 nan 0.000 0.525 139 A N 0.552 123.493 122.820 0.201 0.000 2.356 139 A HA 0.758 5.078 4.320 0.000 0.000 0.310 139 A C -0.855 176.801 177.584 0.119 0.000 1.075 139 A CA -0.790 51.346 52.037 0.166 0.000 0.746 139 A CB 1.330 20.444 19.000 0.189 0.000 1.221 139 A HN 0.769 nan 8.150 nan 0.000 0.443 140 Q N 0.370 120.224 119.800 0.090 0.000 2.423 140 Q HA 0.699 5.039 4.340 0.000 0.000 0.278 140 Q C -1.453 174.552 176.000 0.008 0.000 1.097 140 Q CA -1.004 54.837 55.803 0.064 0.000 0.809 140 Q CB 3.049 31.841 28.738 0.090 0.000 1.391 140 Q HN 0.475 nan 8.270 nan 0.000 0.428 141 V N 1.856 121.772 119.914 0.004 0.000 2.447 141 V HA 0.210 4.330 4.120 0.000 0.000 0.292 141 V C -1.138 174.947 176.094 -0.014 0.000 1.021 141 V CA -0.795 61.494 62.300 -0.019 0.000 0.850 141 V CB 1.608 33.426 31.823 -0.008 0.000 1.005 141 V HN 0.864 nan 8.190 nan 0.000 0.426 142 D N 3.872 124.255 120.400 -0.028 0.000 2.828 142 D HA -0.156 4.484 4.640 0.000 0.000 0.241 142 D C 1.267 177.558 176.300 -0.014 0.000 1.142 142 D CA 1.511 55.497 54.000 -0.024 0.000 0.755 142 D CB -0.980 39.809 40.800 -0.019 0.000 1.014 142 D HN 1.487 nan 8.370 nan 0.000 0.420 143 G N 0.368 109.161 108.800 -0.011 0.000 2.361 143 G HA2 -0.359 3.601 3.960 0.000 0.000 0.294 143 G HA3 -0.359 3.601 3.960 0.000 0.000 0.294 143 G C 0.088 174.978 174.900 -0.017 0.000 1.004 143 G CA 1.054 46.144 45.100 -0.016 0.000 0.870 143 G HN 0.549 nan 8.290 nan 0.000 0.510 144 K N -0.527 119.870 120.400 -0.005 0.000 2.471 144 K HA 0.494 4.814 4.320 0.000 0.000 0.252 144 K C -0.047 176.564 176.600 0.019 0.000 0.938 144 K CA -1.076 55.213 56.287 0.004 0.000 0.796 144 K CB 2.880 35.387 32.500 0.012 0.000 1.161 144 K HN -0.013 nan 8.250 nan 0.000 0.425 145 V N 3.898 123.823 119.914 0.019 0.000 2.450 145 V HA -0.050 4.070 4.120 0.000 0.000 0.281 145 V C 1.258 177.393 176.094 0.068 0.000 1.019 145 V CA 0.179 62.504 62.300 0.040 0.000 1.062 145 V CB 0.540 32.380 31.823 0.029 0.000 0.979 145 V HN 0.745 nan 8.190 nan 0.000 0.477 146 V N 2.249 122.221 119.914 0.097 0.000 3.565 146 V HA 0.742 4.862 4.120 0.000 0.000 0.260 146 V C 0.634 176.847 176.094 0.198 0.000 1.231 146 V CA 0.740 63.120 62.300 0.134 0.000 1.100 146 V CB -0.031 31.871 31.823 0.131 0.000 0.807 146 V HN 0.927 nan 8.190 nan 0.000 0.454 147 A N 0.779 123.705 122.820 0.176 0.000 2.605 147 A HA 0.761 5.081 4.320 0.000 0.000 0.294 147 A C -1.139 176.506 177.584 0.102 0.000 1.062 147 A CA -0.423 51.722 52.037 0.180 0.000 0.682 147 A CB 1.343 20.559 19.000 0.360 0.000 1.278 147 A HN 0.601 nan 8.150 nan 0.000 0.410 148 E N 0.310 120.520 120.200 0.017 0.000 2.314 148 E HA 0.807 5.157 4.350 0.000 0.000 0.272 148 E C -0.675 175.912 176.600 -0.021 0.000 0.884 148 E CA -0.847 55.565 56.400 0.020 0.000 0.753 148 E CB 2.300 32.006 29.700 0.010 0.000 1.213 148 E HN 1.798 nan 8.360 nan 0.000 0.432 149 A N 2.089 124.928 122.820 0.031 0.000 2.605 149 A HA 0.528 4.848 4.320 0.000 0.000 0.294 149 A C -1.524 176.099 177.584 0.066 0.000 1.062 149 A CA -0.807 51.250 52.037 0.033 0.000 0.682 149 A CB 1.901 20.936 19.000 0.060 0.000 1.278 149 A HN 0.646 nan 8.150 nan 0.000 0.410 150 E N 0.028 120.269 120.200 0.068 0.000 2.187 150 E HA 0.629 4.979 4.350 0.000 0.000 0.268 150 E C -1.297 175.374 176.600 0.118 0.000 0.896 150 E CA -0.606 55.844 56.400 0.084 0.000 0.766 150 E CB 2.014 31.752 29.700 0.063 0.000 1.142 150 E HN 0.671 nan 8.360 nan 0.000 0.408 151 L N 0.371 121.681 121.223 0.146 0.000 2.479 151 L HA 0.705 5.045 4.340 0.000 0.000 0.255 151 L C -1.178 175.819 176.870 0.212 0.000 1.026 151 L CA -0.965 54.005 54.840 0.218 0.000 0.842 151 L CB 1.625 43.865 42.059 0.301 0.000 1.444 151 L HN 0.293 nan 8.230 nan 0.000 0.409 152 K N 0.727 121.284 120.400 0.262 0.000 2.513 152 K HA 0.933 5.253 4.320 0.000 0.000 0.251 152 K C -1.786 174.989 176.600 0.293 0.000 0.939 152 K CA -0.286 56.141 56.287 0.233 0.000 0.793 152 K CB 2.146 34.743 32.500 0.161 0.000 1.241 152 K HN 1.164 nan 8.250 nan 0.000 0.431 153 A N 3.879 126.865 122.820 0.277 0.000 2.539 153 A HA 0.682 5.002 4.320 0.000 0.000 0.296 153 A C -1.480 176.251 177.584 0.245 0.000 1.073 153 A CA -0.873 51.328 52.037 0.274 0.000 0.700 153 A CB 1.678 20.815 19.000 0.228 0.000 1.296 153 A HN 0.805 nan 8.150 nan 0.000 0.405 154 M N 1.287 121.013 119.600 0.210 0.000 2.478 154 M HA 0.620 5.100 4.480 0.000 0.000 0.327 154 M C -1.187 175.225 176.300 0.186 0.000 1.187 154 M CA -0.482 54.942 55.300 0.208 0.000 1.022 154 M CB 1.047 33.745 32.600 0.163 0.000 1.629 154 M HN 0.556 nan 8.290 nan 0.000 0.461 155 I N 4.133 124.833 120.570 0.217 0.000 2.241 155 I HA 0.268 4.438 4.170 0.000 0.000 0.294 155 I C 0.501 176.744 176.117 0.210 0.000 1.145 155 I CA -0.550 60.886 61.300 0.226 0.000 1.261 155 I CB -0.285 37.914 38.000 0.332 0.000 1.475 155 I HN 0.829 nan 8.210 nan 0.000 0.533 156 A N 6.277 129.181 122.820 0.141 0.000 2.311 156 A HA 0.449 4.769 4.320 0.000 0.000 0.272 156 A C 0.420 178.050 177.584 0.076 0.000 1.438 156 A CA 0.001 52.100 52.037 0.103 0.000 0.819 156 A CB 0.485 19.528 19.000 0.072 0.000 1.336 156 A HN 0.553 nan 8.150 nan 0.000 0.528 157 E N -1.983 118.242 120.200 0.043 0.000 2.423 157 E HA 0.406 4.756 4.350 0.000 0.000 0.269 157 E C 0.506 177.101 176.600 -0.008 0.000 0.948 157 E CA -0.768 55.640 56.400 0.014 0.000 0.802 157 E CB 1.877 31.591 29.700 0.023 0.000 1.339 157 E HN 0.592 nan 8.360 nan 0.000 0.445 158 R N 0.491 120.977 120.500 -0.024 0.000 1.909 158 R HA 0.118 4.458 4.340 0.000 0.000 0.181 158 R C 0.395 176.682 176.300 -0.021 0.000 1.604 158 R CA 0.144 56.226 56.100 -0.031 0.000 1.298 158 R CB -0.062 30.210 30.300 -0.046 0.000 0.937 158 R HN 0.467 nan 8.270 nan 0.000 0.490 159 E N 0.000 120.187 120.200 -0.022 0.000 2.725 159 E HA 0.000 4.350 4.350 0.000 0.000 0.291 159 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 159 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440