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 2gw3_1_B DATA FIRST_RESID 0 DATA SEQUENCE PMSLIKPEMK IKLLMEGNVN GHQFVIEGDG KGHPFEGKQS MDLVVKEGAP DATA SEQUENCE LPFAYDILTT AFXXXNRVFA KYPDHIPDYF KQSFPKGFSW ERSLMFEDGG DATA SEQUENCE VCIATNDITL KGDTFFNKVR FDGVNFPPNG PVMQKKTLKW EASTEKMYLR DATA SEQUENCE DGVLTGDITM ALLLKGDVHY RCDFRTTYKS RQEGVKLPGY HFVDHCISIL DATA SEQUENCE RHDKDYNEVK LYEHAVAHSG L 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.293 177.300 -0.012 0.000 1.155 0 P CA 0.000 63.082 63.100 -0.029 0.000 0.800 0 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 1 M N 0.938 120.544 119.600 0.009 0.000 2.055 1 M HA 0.344 4.824 4.480 0.000 0.000 0.346 1 M C 0.308 176.638 176.300 0.049 0.000 1.074 1 M CA -0.369 54.945 55.300 0.022 0.000 1.009 1 M CB 1.572 34.182 32.600 0.016 0.000 1.423 1 M HN 0.354 nan 8.290 nan 0.000 0.410 2 S N 2.717 118.461 115.700 0.073 0.000 2.546 2 S HA 0.144 4.614 4.470 0.000 0.000 0.290 2 S C 0.740 175.417 174.600 0.128 0.000 1.290 2 S CA -0.052 58.220 58.200 0.120 0.000 1.069 2 S CB 0.299 63.594 63.200 0.159 0.000 0.846 2 S HN 0.728 nan 8.310 nan 0.000 0.495 3 L N 5.544 126.839 121.223 0.120 0.000 2.769 3 L HA 0.361 4.701 4.340 0.000 0.000 0.240 3 L C 0.301 177.233 176.870 0.104 0.000 1.163 3 L CA -0.213 54.685 54.840 0.096 0.000 0.962 3 L CB -0.078 42.022 42.059 0.067 0.000 1.258 3 L HN 0.609 nan 8.230 nan 0.000 0.513 4 I N 1.119 121.771 120.570 0.137 0.000 2.710 4 I HA -0.086 4.084 4.170 0.000 0.000 0.286 4 I C 0.650 176.910 176.117 0.239 0.000 1.181 4 I CA 0.589 61.947 61.300 0.096 0.000 1.430 4 I CB 0.381 38.395 38.000 0.023 0.000 1.367 4 I HN 0.168 nan 8.210 nan 0.000 0.577 5 K N 7.375 127.870 120.400 0.157 0.000 2.090 5 K HA 0.261 4.581 4.320 0.000 0.000 0.250 5 K C -1.721 175.070 176.600 0.319 0.000 1.004 5 K CA -1.374 55.035 56.287 0.204 0.000 0.919 5 K CB 0.444 33.000 32.500 0.093 0.000 1.045 5 K HN 0.251 nan 8.250 nan 0.000 0.471 6 P HA -0.118 nan 4.420 nan 0.000 0.225 6 P C -0.599 176.821 177.300 0.200 0.000 1.148 6 P CA 1.155 64.442 63.100 0.312 0.000 0.779 6 P CB 0.323 32.099 31.700 0.127 0.000 0.780 7 E N -0.478 119.820 120.200 0.164 0.000 2.224 7 E HA 0.468 4.818 4.350 0.000 0.000 0.265 7 E C -1.013 175.703 176.600 0.192 0.000 0.878 7 E CA -0.396 56.127 56.400 0.204 0.000 0.759 7 E CB 0.560 30.331 29.700 0.119 0.000 1.164 7 E HN -0.244 nan 8.360 nan 0.000 0.414 8 M N 2.461 122.224 119.600 0.273 0.000 2.593 8 M HA 0.490 4.970 4.480 0.000 0.000 0.290 8 M C -0.634 175.794 176.300 0.214 0.000 1.244 8 M CA -0.732 54.690 55.300 0.203 0.000 0.857 8 M CB 2.067 34.834 32.600 0.278 0.000 1.738 8 M HN 0.405 nan 8.290 nan 0.000 0.461 9 K N 1.017 121.474 120.400 0.096 0.000 2.185 9 K HA 0.897 5.217 4.320 0.000 0.000 0.240 9 K C -0.984 175.662 176.600 0.075 0.000 0.983 9 K CA -0.702 55.619 56.287 0.057 0.000 0.873 9 K CB 2.085 34.575 32.500 -0.017 0.000 1.118 9 K HN 0.545 nan 8.250 nan 0.000 0.441 10 I N 1.392 121.967 120.570 0.009 0.000 2.569 10 I HA 0.334 4.504 4.170 0.000 0.000 0.290 10 I C -0.869 175.178 176.117 -0.117 0.000 1.088 10 I CA -1.052 60.250 61.300 0.004 0.000 1.047 10 I CB 1.883 39.909 38.000 0.044 0.000 1.237 10 I HN 0.228 nan 8.210 nan 0.000 0.421 11 K N 6.279 126.541 120.400 -0.229 0.000 2.378 11 K HA 0.739 5.059 4.320 0.000 0.000 0.252 11 K C -1.406 175.172 176.600 -0.036 0.000 0.931 11 K CA -0.648 55.517 56.287 -0.204 0.000 0.794 11 K CB 3.104 35.329 32.500 -0.459 0.000 1.181 11 K HN 0.597 nan 8.250 nan 0.000 0.425 12 L N 2.666 123.918 121.223 0.048 0.000 2.466 12 L HA 0.572 4.912 4.340 0.000 0.000 0.258 12 L C -1.942 175.010 176.870 0.137 0.000 0.973 12 L CA -1.101 53.812 54.840 0.122 0.000 0.826 12 L CB 1.984 44.137 42.059 0.157 0.000 1.372 12 L HN 0.514 nan 8.230 nan 0.000 0.409 13 L N 5.050 126.367 121.223 0.156 0.000 2.439 13 L HA 0.605 4.945 4.340 0.000 0.000 0.270 13 L C -1.238 175.725 176.870 0.155 0.000 0.972 13 L CA -0.209 54.718 54.840 0.145 0.000 0.836 13 L CB 1.736 43.864 42.059 0.114 0.000 1.255 13 L HN 0.767 nan 8.230 nan 0.000 0.404 14 M N 4.331 124.053 119.600 0.203 0.000 2.227 14 M HA 0.534 5.014 4.480 0.000 0.000 0.335 14 M C -1.327 175.025 176.300 0.086 0.000 1.053 14 M CA -0.225 55.188 55.300 0.188 0.000 0.973 14 M CB 1.359 34.176 32.600 0.361 0.000 1.623 14 M HN 0.658 nan 8.290 nan 0.000 0.434 15 E N 3.437 123.628 120.200 -0.016 0.000 2.158 15 E HA 0.679 5.029 4.350 0.000 0.000 0.271 15 E C -0.535 175.900 176.600 -0.275 0.000 0.911 15 E CA -0.721 55.599 56.400 -0.133 0.000 0.767 15 E CB 2.193 31.841 29.700 -0.087 0.000 1.120 15 E HN 0.907 nan 8.360 nan 0.000 0.405 16 G N 2.000 110.390 108.800 -0.684 0.000 2.725 16 G HA2 0.406 4.366 3.960 0.000 0.000 0.288 16 G HA3 0.406 4.366 3.960 0.000 0.000 0.288 16 G C -1.229 173.196 174.900 -0.792 0.000 1.399 16 G CA -0.514 44.087 45.100 -0.832 0.000 0.859 16 G HN 0.371 nan 8.290 nan 0.000 0.479 17 N N -0.313 118.259 118.700 -0.213 0.000 2.542 17 N HA 0.385 5.125 4.740 0.000 0.000 0.288 17 N C -1.818 173.838 175.510 0.243 0.000 1.115 17 N CA -0.202 52.892 53.050 0.072 0.000 0.924 17 N CB 2.222 40.715 38.487 0.010 0.000 1.526 17 N HN 0.290 nan 8.380 nan 0.000 0.515 18 V N 3.800 123.916 119.914 0.337 0.000 2.444 18 V HA 0.359 4.479 4.120 0.000 0.000 0.294 18 V C 0.338 176.511 176.094 0.132 0.000 1.022 18 V CA -0.654 61.705 62.300 0.098 0.000 0.850 18 V CB 1.222 32.701 31.823 -0.573 0.000 0.992 18 V HN 0.797 nan 8.190 nan 0.000 0.426 19 N N 3.898 122.689 118.700 0.152 0.000 2.710 19 N HA -0.223 4.517 4.740 0.000 0.000 0.249 19 N C 1.127 176.729 175.510 0.155 0.000 1.059 19 N CA 1.920 55.062 53.050 0.153 0.000 0.720 19 N CB -0.940 37.644 38.487 0.161 0.000 0.983 19 N HN 1.465 nan 8.380 nan 0.000 0.544 20 G N -1.924 106.968 108.800 0.152 0.000 2.217 20 G HA2 -0.352 3.608 3.960 0.000 0.000 0.246 20 G HA3 -0.352 3.608 3.960 0.000 0.000 0.246 20 G C -0.114 174.901 174.900 0.191 0.000 0.990 20 G CA 0.395 45.579 45.100 0.140 0.000 0.627 20 G HN 0.805 nan 8.290 nan 0.000 0.522 21 H N 1.316 120.500 119.070 0.189 0.000 2.723 21 H HA 0.615 5.171 4.556 0.000 0.000 0.294 21 H C 0.434 175.985 175.328 0.371 0.000 1.079 21 H CA 0.142 56.349 56.048 0.265 0.000 1.411 21 H CB 0.646 30.607 29.762 0.330 0.000 1.439 21 H HN 0.443 nan 8.280 nan 0.000 0.474 22 Q N 4.769 124.533 119.800 -0.061 0.000 2.259 22 Q HA 0.390 4.731 4.340 0.000 0.000 0.249 22 Q C -1.329 174.736 176.000 0.108 0.000 0.914 22 Q CA -0.669 55.130 55.803 -0.007 0.000 0.904 22 Q CB 0.637 29.331 28.738 -0.072 0.000 1.213 22 Q HN 0.621 nan 8.270 nan 0.000 0.428 23 F N -0.099 119.882 119.950 0.052 0.000 2.713 23 F HA 0.727 5.254 4.527 0.000 0.000 0.311 23 F C -1.956 173.908 175.800 0.106 0.000 1.141 23 F CA -1.142 56.917 58.000 0.099 0.000 0.939 23 F CB 0.935 40.066 39.000 0.219 0.000 1.325 23 F HN 0.196 nan 8.300 nan 0.000 0.453 24 V N 2.531 122.604 119.914 0.265 0.000 2.686 24 V HA 0.600 4.720 4.120 0.000 0.000 0.306 24 V C -0.701 175.560 176.094 0.278 0.000 1.065 24 V CA -0.651 61.752 62.300 0.173 0.000 0.894 24 V CB 1.942 33.822 31.823 0.096 0.000 1.004 24 V HN 0.758 nan 8.190 nan 0.000 0.424 25 I N 3.327 124.072 120.570 0.292 0.000 2.582 25 I HA 0.516 4.686 4.170 0.000 0.000 0.292 25 I C -0.377 175.850 176.117 0.184 0.000 1.066 25 I CA -0.516 60.947 61.300 0.272 0.000 1.053 25 I CB 2.481 40.721 38.000 0.399 0.000 1.241 25 I HN 0.588 nan 8.210 nan 0.000 0.421 26 E N 3.548 123.810 120.200 0.104 0.000 2.195 26 E HA 0.632 4.982 4.350 0.000 0.000 0.271 26 E C -0.403 176.193 176.600 -0.005 0.000 0.923 26 E CA -0.707 55.733 56.400 0.066 0.000 0.790 26 E CB 2.504 32.240 29.700 0.060 0.000 1.155 26 E HN 0.759 nan 8.360 nan 0.000 0.402 27 G N 1.471 110.265 108.800 -0.010 0.000 2.495 27 G HA2 0.389 4.349 3.960 0.000 0.000 0.318 27 G HA3 0.389 4.349 3.960 0.000 0.000 0.318 27 G C -1.400 173.481 174.900 -0.032 0.000 1.257 27 G CA -0.355 44.705 45.100 -0.067 0.000 0.962 27 G HN 0.393 nan 8.290 nan 0.000 0.483 28 D N 0.443 120.816 120.400 -0.044 0.000 2.620 28 D HA 0.649 5.289 4.640 0.000 0.000 0.252 28 D C 0.274 176.549 176.300 -0.042 0.000 1.207 28 D CA -0.135 53.843 54.000 -0.037 0.000 0.884 28 D CB 1.566 42.352 40.800 -0.023 0.000 1.262 28 D HN 0.691 nan 8.370 nan 0.000 0.552 29 G N 1.875 110.648 108.800 -0.045 0.000 2.870 29 G HA2 0.775 4.735 3.960 0.000 0.000 0.299 29 G HA3 0.775 4.735 3.960 0.000 0.000 0.299 29 G C -1.361 173.512 174.900 -0.045 0.000 1.324 29 G CA -0.867 44.201 45.100 -0.052 0.000 0.808 29 G HN 0.559 nan 8.290 nan 0.000 0.535 30 K N -2.226 118.129 120.400 -0.074 0.000 2.615 30 K HA 0.838 5.158 4.320 0.000 0.000 0.291 30 K C -0.401 176.122 176.600 -0.128 0.000 1.017 30 K CA -0.210 56.060 56.287 -0.028 0.000 0.882 30 K CB 1.289 33.807 32.500 0.031 0.000 1.522 30 K HN 1.696 nan 8.250 nan 0.000 0.412 31 G N -0.437 108.387 108.800 0.040 0.000 2.559 31 G HA2 0.442 4.402 3.960 0.000 0.000 0.291 31 G HA3 0.442 4.402 3.960 0.000 0.000 0.291 31 G C -1.889 173.320 174.900 0.516 0.000 1.424 31 G CA -0.917 44.201 45.100 0.031 0.000 0.786 31 G HN 0.672 nan 8.290 nan 0.000 0.485 32 H N 1.122 120.415 119.070 0.370 0.000 2.736 32 H HA 0.267 4.823 4.556 0.000 0.000 0.271 32 H C -1.812 173.680 175.328 0.272 0.000 1.184 32 H CA -1.982 54.243 56.048 0.294 0.000 1.378 32 H CB 2.324 32.209 29.762 0.204 0.000 1.428 32 H HN 0.188 nan 8.280 nan 0.000 0.500 33 P HA -0.228 nan 4.420 nan 0.000 0.216 33 P C 0.745 177.859 177.300 -0.310 0.000 1.154 33 P CA 1.449 64.357 63.100 -0.319 0.000 0.865 33 P CB 0.105 31.388 31.700 -0.694 0.000 0.789 34 F N -0.959 119.062 119.950 0.119 0.000 2.661 34 F HA 0.016 4.543 4.527 0.000 0.000 0.298 34 F C 2.039 177.923 175.800 0.140 0.000 1.137 34 F CA 0.883 58.950 58.000 0.112 0.000 1.454 34 F CB -0.590 38.458 39.000 0.081 0.000 1.103 34 F HN -0.022 nan 8.300 nan 0.000 0.577 35 E N -0.424 119.951 120.200 0.291 0.000 2.452 35 E HA 0.156 4.506 4.350 0.000 0.000 0.197 35 E C 1.544 178.279 176.600 0.224 0.000 1.022 35 E CA 0.380 56.932 56.400 0.252 0.000 0.890 35 E CB 0.175 30.039 29.700 0.272 0.000 0.918 35 E HN 0.300 nan 8.360 nan 0.000 0.496 36 G N 2.227 111.152 108.800 0.208 0.000 2.221 36 G HA2 -0.307 3.653 3.960 0.000 0.000 0.265 36 G HA3 -0.307 3.653 3.960 0.000 0.000 0.265 36 G C -0.237 174.774 174.900 0.186 0.000 1.041 36 G CA 0.549 45.770 45.100 0.202 0.000 0.807 36 G HN 0.117 nan 8.290 nan 0.000 0.502 37 K N -0.197 120.279 120.400 0.128 0.000 2.371 37 K HA 0.662 4.982 4.320 0.000 0.000 0.251 37 K C 0.049 176.546 176.600 -0.171 0.000 0.934 37 K CA -0.764 55.455 56.287 -0.113 0.000 0.798 37 K CB 1.891 34.310 32.500 -0.135 0.000 1.204 37 K HN 0.560 nan 8.250 nan 0.000 0.427 38 Q N -0.336 119.226 119.800 -0.396 0.000 2.482 38 Q HA 0.639 4.979 4.340 0.000 0.000 0.286 38 Q C -1.444 174.383 176.000 -0.288 0.000 1.007 38 Q CA -1.051 54.485 55.803 -0.445 0.000 0.801 38 Q CB 2.096 30.340 28.738 -0.822 0.000 1.455 38 Q HN 0.604 nan 8.270 nan 0.000 0.398 39 S N 1.150 116.751 115.700 -0.165 0.000 2.588 39 S HA 0.863 5.333 4.470 0.000 0.000 0.275 39 S C -0.840 173.730 174.600 -0.050 0.000 1.130 39 S CA -0.792 57.405 58.200 -0.005 0.000 0.855 39 S CB 2.120 65.382 63.200 0.104 0.000 1.116 39 S HN 0.861 nan 8.310 nan 0.000 0.472 40 M N 1.591 121.184 119.600 -0.012 0.000 2.465 40 M HA 0.441 4.921 4.480 0.000 0.000 0.284 40 M C -2.404 173.874 176.300 -0.038 0.000 1.212 40 M CA -0.342 54.935 55.300 -0.038 0.000 0.910 40 M CB 2.102 34.673 32.600 -0.049 0.000 1.725 40 M HN 0.757 nan 8.290 nan 0.000 0.477 41 D N 4.763 125.132 120.400 -0.052 0.000 2.280 41 D HA 0.518 5.158 4.640 0.000 0.000 0.236 41 D C -1.113 175.134 176.300 -0.087 0.000 1.082 41 D CA 0.016 53.982 54.000 -0.055 0.000 0.834 41 D CB 1.531 42.307 40.800 -0.040 0.000 1.100 41 D HN 0.503 nan 8.370 nan 0.000 0.486 42 L N 1.769 122.928 121.223 -0.107 0.000 2.329 42 L HA 0.542 4.882 4.340 0.000 0.000 0.279 42 L C -0.416 176.424 176.870 -0.050 0.000 1.014 42 L CA -0.961 53.795 54.840 -0.140 0.000 0.814 42 L CB 2.110 44.018 42.059 -0.252 0.000 1.257 42 L HN -0.026 nan 8.230 nan 0.000 0.424 43 V N 3.370 123.278 119.914 -0.010 0.000 2.531 43 V HA 0.317 4.437 4.120 0.000 0.000 0.301 43 V C -0.078 176.070 176.094 0.088 0.000 1.034 43 V CA -0.785 61.534 62.300 0.032 0.000 0.865 43 V CB 2.258 34.093 31.823 0.020 0.000 0.995 43 V HN 0.390 nan 8.190 nan 0.000 0.424 44 V N 6.054 126.038 119.914 0.116 0.000 2.439 44 V HA 0.204 4.324 4.120 0.000 0.000 0.271 44 V C 1.167 177.336 176.094 0.124 0.000 1.040 44 V CA -0.067 62.329 62.300 0.160 0.000 1.002 44 V CB 0.961 32.879 31.823 0.159 0.000 1.000 44 V HN 0.836 nan 8.190 nan 0.000 0.477 45 K N 3.078 123.560 120.400 0.136 0.000 2.308 45 K HA 0.287 4.607 4.320 0.000 0.000 0.197 45 K C 0.402 177.063 176.600 0.102 0.000 1.049 45 K CA 0.493 56.842 56.287 0.102 0.000 0.991 45 K CB 0.679 33.233 32.500 0.091 0.000 0.836 45 K HN 0.704 nan 8.250 nan 0.000 0.500 46 E N -1.156 119.126 120.200 0.137 0.000 2.343 46 E HA 0.408 4.759 4.350 0.000 0.000 0.278 46 E C -0.402 176.309 176.600 0.185 0.000 0.910 46 E CA -0.235 56.240 56.400 0.124 0.000 0.757 46 E CB 2.159 31.914 29.700 0.091 0.000 1.218 46 E HN 0.163 nan 8.360 nan 0.000 0.435 47 G N 1.024 109.915 108.800 0.152 0.000 2.141 47 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 47 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 47 G C 0.191 175.277 174.900 0.310 0.000 0.982 47 G CA -0.037 45.195 45.100 0.219 0.000 0.662 47 G HN 0.697 nan 8.290 nan 0.000 0.527 48 A N 0.955 123.882 122.820 0.178 0.000 2.388 48 A HA 0.718 5.038 4.320 0.000 0.000 0.257 48 A C -0.872 176.769 177.584 0.095 0.000 1.095 48 A CA -0.503 51.603 52.037 0.115 0.000 0.791 48 A CB 0.380 19.429 19.000 0.082 0.000 1.029 48 A HN 0.421 nan 8.150 nan 0.000 0.489 49 P HA 0.410 nan 4.420 nan 0.000 0.288 49 P C -0.764 176.462 177.300 -0.123 0.000 1.267 49 P CA -0.460 62.628 63.100 -0.019 0.000 0.815 49 P CB 0.865 32.546 31.700 -0.032 0.000 0.989 50 L N 4.716 125.793 121.223 -0.243 0.000 2.490 50 L HA 0.106 4.446 4.340 0.000 0.000 0.274 50 L C -1.020 175.465 176.870 -0.642 0.000 1.201 50 L CA -1.136 53.341 54.840 -0.605 0.000 0.869 50 L CB 0.193 41.671 42.059 -0.969 0.000 1.123 50 L HN 0.332 nan 8.230 nan 0.000 0.484 51 P HA 0.089 nan 4.420 nan 0.000 0.258 51 P C -0.701 176.439 177.300 -0.267 0.000 1.416 51 P CA 0.176 63.039 63.100 -0.395 0.000 0.927 51 P CB -0.039 31.466 31.700 -0.325 0.000 1.444 52 F N -2.204 117.544 119.950 -0.338 0.000 2.650 52 F HA 0.802 5.329 4.527 0.000 0.000 0.320 52 F C -0.608 174.962 175.800 -0.383 0.000 1.091 52 F CA -2.382 55.402 58.000 -0.359 0.000 0.962 52 F CB 0.390 39.154 39.000 -0.392 0.000 1.363 52 F HN -0.204 nan 8.300 nan 0.000 0.482 53 A N 1.417 124.136 122.820 -0.169 0.000 2.537 53 A HA 0.082 4.402 4.320 0.000 0.000 0.260 53 A C 0.432 177.894 177.584 -0.203 0.000 1.082 53 A CA -0.084 51.791 52.037 -0.269 0.000 0.765 53 A CB -0.986 17.862 19.000 -0.253 0.000 1.019 53 A HN 0.968 nan 8.150 nan 0.000 0.507 54 Y N 2.041 122.018 120.300 -0.538 0.000 2.256 54 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 54 Y C 1.694 177.524 175.900 -0.117 0.000 1.155 54 Y CA 2.519 60.389 58.100 -0.383 0.000 1.203 54 Y CB 0.138 38.269 38.460 -0.549 0.000 0.980 54 Y HN 0.795 nan 8.280 nan 0.000 0.530 55 D N 0.384 120.790 120.400 0.011 0.000 2.190 55 D HA -0.231 4.409 4.640 0.000 0.000 0.200 55 D C 2.170 178.632 176.300 0.270 0.000 0.992 55 D CA 1.840 55.897 54.000 0.094 0.000 0.854 55 D CB -0.542 40.131 40.800 -0.213 0.000 0.936 55 D HN 0.688 nan 8.370 nan 0.000 0.462 56 I N -1.951 118.712 120.570 0.155 0.000 2.567 56 I HA -0.174 3.996 4.170 0.000 0.000 0.257 56 I C 1.848 178.151 176.117 0.310 0.000 1.184 56 I CA 1.037 62.590 61.300 0.422 0.000 1.451 56 I CB -0.345 37.806 38.000 0.251 0.000 1.089 56 I HN -0.082 nan 8.210 nan 0.000 0.441 57 L N 1.295 122.450 121.223 -0.112 0.000 2.375 57 L HA -0.003 4.337 4.340 0.000 0.000 0.215 57 L C 2.825 179.504 176.870 -0.318 0.000 1.108 57 L CA 1.086 55.613 54.840 -0.522 0.000 0.830 57 L CB -0.855 40.745 42.059 -0.765 0.000 0.959 57 L HN 0.393 nan 8.230 nan 0.000 0.457 58 T N -3.109 111.522 114.554 0.129 0.000 2.759 58 T HA -0.221 4.129 4.350 0.000 0.000 0.269 58 T C 1.879 176.694 174.700 0.191 0.000 1.042 58 T CA 1.831 64.121 62.100 0.316 0.000 1.140 58 T CB -0.911 68.274 68.868 0.528 0.000 0.864 58 T HN 0.450 nan 8.240 nan 0.000 0.455 59 T N -0.513 114.108 114.554 0.112 0.000 3.072 59 T HA 0.369 4.719 4.350 0.000 0.000 0.266 59 T C 2.099 176.813 174.700 0.024 0.000 1.127 59 T CA 0.638 62.741 62.100 0.005 0.000 1.107 59 T CB -0.530 68.289 68.868 -0.083 0.000 0.910 59 T HN 0.531 nan 8.240 nan 0.000 0.513 60 A N 0.305 123.139 122.820 0.023 0.000 2.067 60 A HA 0.389 4.709 4.320 0.000 0.000 0.217 60 A C 0.730 178.407 177.584 0.154 0.000 1.156 60 A CA -0.073 52.077 52.037 0.187 0.000 0.683 60 A CB -0.521 18.555 19.000 0.127 0.000 0.808 60 A HN 0.568 nan 8.150 nan 0.000 0.455 66 R N 1.830 122.294 120.500 -0.060 0.000 2.377 66 R HA 0.161 4.501 4.340 0.000 0.000 0.207 66 R C 1.185 177.264 176.300 -0.369 0.000 1.075 66 R CA 0.731 56.523 56.100 -0.514 0.000 1.035 66 R CB -0.405 28.922 30.300 -1.621 0.000 0.857 66 R HN 0.472 nan 8.270 nan 0.000 0.475 67 V N -0.070 119.744 119.914 -0.166 0.000 2.490 67 V HA -0.173 3.947 4.120 0.000 0.000 0.250 67 V C 0.560 176.390 176.094 -0.440 0.000 1.061 67 V CA 1.288 63.416 62.300 -0.286 0.000 1.064 67 V CB -0.436 31.020 31.823 -0.612 0.000 0.670 67 V HN 0.158 nan 8.190 nan 0.000 0.461 68 F N 0.906 120.793 119.950 -0.105 0.000 2.626 68 F HA 0.582 5.109 4.527 0.000 0.000 0.353 68 F C 0.383 176.158 175.800 -0.041 0.000 1.230 68 F CA 0.283 58.242 58.000 -0.068 0.000 1.298 68 F CB -0.171 38.792 39.000 -0.063 0.000 1.670 68 F HN 0.055 nan 8.300 nan 0.000 0.633 69 A N 1.973 124.834 122.820 0.068 0.000 2.488 69 A HA 0.445 4.765 4.320 0.000 0.000 0.295 69 A C -0.842 176.803 177.584 0.101 0.000 1.045 69 A CA -1.058 51.012 52.037 0.055 0.000 0.703 69 A CB 1.098 20.109 19.000 0.018 0.000 1.271 69 A HN 0.346 nan 8.150 nan 0.000 0.400 70 K N 2.473 122.911 120.400 0.063 0.000 2.315 70 K HA 0.347 4.667 4.320 0.000 0.000 0.291 70 K C -1.519 175.100 176.600 0.031 0.000 1.074 70 K CA 0.144 56.495 56.287 0.106 0.000 0.936 70 K CB -0.006 32.572 32.500 0.130 0.000 1.049 70 K HN 0.606 nan 8.250 nan 0.000 0.471 71 Y N 5.596 125.923 120.300 0.045 0.000 2.326 71 Y HA 0.247 4.797 4.550 0.000 0.000 0.337 71 Y C -1.606 174.301 175.900 0.011 0.000 1.023 71 Y CA -1.899 56.202 58.100 0.002 0.000 1.143 71 Y CB 0.984 39.428 38.460 -0.026 0.000 1.183 71 Y HN 0.618 nan 8.280 nan 0.000 0.485 72 P HA 0.091 nan 4.420 nan 0.000 0.276 72 P C -0.300 177.021 177.300 0.035 0.000 1.252 72 P CA -0.253 62.882 63.100 0.059 0.000 0.802 72 P CB 1.376 33.101 31.700 0.042 0.000 1.035 73 D N -0.400 120.067 120.400 0.112 0.000 2.221 73 D HA -0.180 4.460 4.640 0.000 0.000 0.204 73 D C 1.636 177.985 176.300 0.081 0.000 0.982 73 D CA 1.456 55.515 54.000 0.099 0.000 0.857 73 D CB -0.544 40.324 40.800 0.114 0.000 0.934 73 D HN 0.601 nan 8.370 nan 0.000 0.475 74 H N -0.573 118.528 119.070 0.053 0.000 2.547 74 H HA 0.165 4.721 4.556 0.000 0.000 0.266 74 H C 0.330 175.674 175.328 0.025 0.000 0.988 74 H CA 0.075 56.146 56.048 0.037 0.000 1.147 74 H CB -0.071 29.715 29.762 0.041 0.000 1.365 74 H HN 0.123 nan 8.280 nan 0.000 0.589 75 I N 2.835 123.217 120.570 -0.314 0.000 2.382 75 I HA 0.278 4.448 4.170 0.000 0.000 0.286 75 I C -2.518 173.513 176.117 -0.143 0.000 1.002 75 I CA -2.366 58.789 61.300 -0.243 0.000 1.135 75 I CB 2.110 39.905 38.000 -0.340 0.000 1.288 75 I HN -0.165 nan 8.210 nan 0.000 0.448 76 P HA -0.047 nan 4.420 nan 0.000 0.265 76 P C -0.755 176.322 177.300 -0.372 0.000 1.193 76 P CA 0.053 63.038 63.100 -0.191 0.000 0.765 76 P CB 0.464 32.078 31.700 -0.143 0.000 0.823 77 D N 2.472 122.599 120.400 -0.454 0.000 2.479 77 D HA 0.029 4.669 4.640 0.000 0.000 0.218 77 D C 0.636 176.564 176.300 -0.620 0.000 1.131 77 D CA -0.471 53.036 54.000 -0.821 0.000 0.916 77 D CB -0.072 40.377 40.800 -0.585 0.000 1.022 77 D HN 0.311 nan 8.370 nan 0.000 0.515 78 Y N 3.719 123.455 120.300 -0.939 0.000 2.207 78 Y HA -0.247 4.303 4.550 0.000 0.000 0.287 78 Y C 1.084 176.361 175.900 -1.039 0.000 1.156 78 Y CA 1.772 59.273 58.100 -0.999 0.000 1.182 78 Y CB -0.093 37.571 38.460 -1.328 0.000 0.979 78 Y HN 0.341 nan 8.280 nan 0.000 0.521 79 F N -0.164 119.527 119.950 -0.431 0.000 2.149 79 F HA -0.031 4.496 4.527 0.000 0.000 0.294 79 F C 2.217 177.904 175.800 -0.189 0.000 1.095 79 F CA 1.292 58.992 58.000 -0.499 0.000 1.276 79 F CB -0.796 37.929 39.000 -0.459 0.000 1.023 79 F HN -0.219 nan 8.300 nan 0.000 0.480 80 K N 0.181 120.552 120.400 -0.048 0.000 2.283 80 K HA -0.125 4.195 4.320 0.000 0.000 0.202 80 K C 1.803 178.452 176.600 0.082 0.000 1.048 80 K CA 0.895 57.210 56.287 0.047 0.000 0.948 80 K CB -0.279 32.187 32.500 -0.056 0.000 0.742 80 K HN 0.428 nan 8.250 nan 0.000 0.458 81 Q N -0.028 119.706 119.800 -0.109 0.000 2.378 81 Q HA 0.033 4.373 4.340 0.000 0.000 0.205 81 Q C 0.925 176.822 176.000 -0.172 0.000 0.954 81 Q CA 0.528 56.248 55.803 -0.137 0.000 0.901 81 Q CB 0.371 28.956 28.738 -0.257 0.000 0.981 81 Q HN 0.059 nan 8.270 nan 0.000 0.483 82 S N 0.667 116.210 115.700 -0.261 0.000 2.906 82 S HA 0.123 4.593 4.470 0.000 0.000 0.234 82 S C -0.593 173.566 174.600 -0.735 0.000 0.973 82 S CA 0.265 58.172 58.200 -0.488 0.000 1.036 82 S CB -0.176 62.654 63.200 -0.617 0.000 0.798 82 S HN 0.123 nan 8.310 nan 0.000 0.498 83 F N 0.865 120.836 119.950 0.035 0.000 2.620 83 F HA 0.405 4.932 4.527 0.000 0.000 0.320 83 F C -1.781 174.045 175.800 0.044 0.000 1.069 83 F CA -2.145 55.910 58.000 0.090 0.000 0.953 83 F CB 1.165 40.258 39.000 0.154 0.000 1.322 83 F HN -0.200 nan 8.300 nan 0.000 0.479 84 P HA -0.064 nan 4.420 nan 0.000 0.233 84 P C 0.592 177.991 177.300 0.166 0.000 1.167 84 P CA 1.151 64.410 63.100 0.264 0.000 0.770 84 P CB 0.255 32.053 31.700 0.164 0.000 0.837 85 K N -0.225 120.178 120.400 0.006 0.000 2.211 85 K HA 0.124 4.444 4.320 0.000 0.000 0.203 85 K C 1.317 177.865 176.600 -0.087 0.000 1.050 85 K CA 0.862 57.130 56.287 -0.032 0.000 0.945 85 K CB -0.415 32.052 32.500 -0.055 0.000 0.732 85 K HN 0.265 nan 8.250 nan 0.000 0.451 86 G N 1.068 109.652 108.800 -0.361 0.000 2.685 86 G HA2 -0.153 3.807 3.960 0.000 0.000 0.387 86 G HA3 -0.153 3.807 3.960 0.000 0.000 0.387 86 G C -0.677 174.142 174.900 -0.136 0.000 1.324 86 G CA -0.361 44.495 45.100 -0.407 0.000 0.878 86 G HN 0.257 nan 8.290 nan 0.000 0.527 87 F N -1.524 118.337 119.950 -0.150 0.000 2.711 87 F HA 0.924 5.451 4.527 0.000 0.000 0.313 87 F C -0.091 175.782 175.800 0.122 0.000 1.141 87 F CA -0.469 57.535 58.000 0.007 0.000 0.941 87 F CB 1.330 40.381 39.000 0.086 0.000 1.349 87 F HN 1.593 nan 8.300 nan 0.000 0.464 88 S N 0.534 116.346 115.700 0.188 0.000 2.632 88 S HA 0.853 5.323 4.470 0.000 0.000 0.289 88 S C -1.673 173.098 174.600 0.285 0.000 1.115 88 S CA -0.632 57.557 58.200 -0.017 0.000 0.889 88 S CB 2.234 65.402 63.200 -0.054 0.000 1.116 88 S HN 1.436 nan 8.310 nan 0.000 0.486 89 W N -0.118 121.216 121.300 0.057 0.000 3.083 89 W HA 0.751 5.412 4.660 0.000 0.000 0.333 89 W C -1.619 174.839 176.519 -0.101 0.000 1.217 89 W CA -0.762 56.586 57.345 0.005 0.000 1.170 89 W CB 0.827 30.287 29.460 -0.000 0.000 1.437 89 W HN 0.747 nan 8.180 nan 0.000 0.557 90 E N 1.865 122.227 120.200 0.269 0.000 2.266 90 E HA 0.588 4.938 4.350 0.000 0.000 0.268 90 E C -1.252 175.434 176.600 0.144 0.000 0.879 90 E CA -1.115 55.363 56.400 0.129 0.000 0.762 90 E CB 3.593 33.288 29.700 -0.008 0.000 1.199 90 E HN 0.392 nan 8.360 nan 0.000 0.422 91 R N 1.142 121.696 120.500 0.090 0.000 2.604 91 R HA 0.371 4.711 4.340 0.000 0.000 0.281 91 R C -1.470 174.718 176.300 -0.187 0.000 1.020 91 R CA -0.469 55.573 56.100 -0.096 0.000 0.899 91 R CB 1.654 31.855 30.300 -0.166 0.000 1.205 91 R HN 0.674 nan 8.270 nan 0.000 0.450 92 S N 3.806 119.373 115.700 -0.221 0.000 2.472 92 S HA 0.601 5.071 4.470 0.000 0.000 0.303 92 S C -0.815 173.611 174.600 -0.289 0.000 1.099 92 S CA -0.847 57.225 58.200 -0.213 0.000 1.077 92 S CB 1.545 64.663 63.200 -0.138 0.000 1.031 92 S HN 0.360 nan 8.310 nan 0.000 0.487 93 L N 2.943 123.999 121.223 -0.279 0.000 2.342 93 L HA 0.507 4.847 4.340 0.000 0.000 0.276 93 L C -0.338 176.413 176.870 -0.198 0.000 0.997 93 L CA -0.140 54.514 54.840 -0.309 0.000 0.838 93 L CB 1.335 43.235 42.059 -0.264 0.000 1.224 93 L HN 0.720 nan 8.230 nan 0.000 0.416 94 M N 3.958 123.432 119.600 -0.210 0.000 2.047 94 M HA 0.443 4.923 4.480 0.000 0.000 0.342 94 M C -0.929 175.259 176.300 -0.186 0.000 1.058 94 M CA -0.241 54.987 55.300 -0.119 0.000 0.991 94 M CB 0.748 33.307 32.600 -0.070 0.000 1.474 94 M HN 0.246 nan 8.290 nan 0.000 0.419 95 F N 1.252 121.198 119.950 -0.007 0.000 2.389 95 F HA 0.125 4.652 4.527 0.000 0.000 0.337 95 F C 1.676 177.453 175.800 -0.039 0.000 1.112 95 F CA -0.360 57.607 58.000 -0.056 0.000 1.192 95 F CB 0.787 39.815 39.000 0.046 0.000 1.185 95 F HN 0.605 nan 8.300 nan 0.000 0.552 96 E N -0.160 120.095 120.200 0.091 0.000 2.338 96 E HA -0.194 4.156 4.350 0.000 0.000 0.197 96 E C 0.462 177.182 176.600 0.200 0.000 1.007 96 E CA 1.336 57.810 56.400 0.124 0.000 0.849 96 E CB -0.377 29.384 29.700 0.102 0.000 0.774 96 E HN 0.676 nan 8.360 nan 0.000 0.506 97 D N -0.503 120.091 120.400 0.322 0.000 2.368 97 D HA 0.138 4.778 4.640 0.000 0.000 0.218 97 D C 1.248 177.643 176.300 0.158 0.000 1.112 97 D CA 0.292 54.445 54.000 0.256 0.000 0.834 97 D CB 0.574 41.563 40.800 0.316 0.000 0.953 97 D HN 0.317 nan 8.370 nan 0.000 0.505 98 G N -0.646 108.226 108.800 0.120 0.000 2.232 98 G HA2 -0.157 3.803 3.960 0.000 0.000 0.226 98 G HA3 -0.157 3.803 3.960 0.000 0.000 0.226 98 G C 0.711 175.559 174.900 -0.087 0.000 0.996 98 G CA -0.167 44.947 45.100 0.024 0.000 0.626 98 G HN 0.751 nan 8.290 nan 0.000 0.509 99 G N -0.289 108.414 108.800 -0.162 0.000 2.380 99 G HA2 0.552 4.512 3.960 0.000 0.000 0.242 99 G HA3 0.552 4.512 3.960 0.000 0.000 0.242 99 G C -0.296 174.413 174.900 -0.317 0.000 1.298 99 G CA 0.669 45.292 45.100 -0.795 0.000 0.878 99 G HN 1.118 nan 8.290 nan 0.000 0.542 100 V N 1.885 121.561 119.914 -0.396 0.000 2.577 100 V HA 0.423 4.543 4.120 0.000 0.000 0.303 100 V C -0.267 175.767 176.094 -0.100 0.000 1.042 100 V CA -0.736 61.495 62.300 -0.115 0.000 0.872 100 V CB 1.589 33.345 31.823 -0.113 0.000 0.998 100 V HN 0.972 nan 8.190 nan 0.000 0.423 101 C N 5.298 124.588 119.300 -0.017 0.000 2.707 101 C HA 0.739 5.199 4.460 0.000 0.000 0.313 101 C C -0.284 174.525 174.990 -0.301 0.000 1.209 101 C CA -0.812 58.102 59.018 -0.173 0.000 1.635 101 C CB 1.551 29.179 27.740 -0.186 0.000 2.206 101 C HN 0.754 nan 8.230 nan 0.000 0.485 102 I N 1.985 122.304 120.570 -0.419 0.000 2.498 102 I HA 0.639 4.809 4.170 0.000 0.000 0.290 102 I C -0.035 175.806 176.117 -0.459 0.000 1.032 102 I CA -0.075 61.020 61.300 -0.341 0.000 1.073 102 I CB 1.582 39.449 38.000 -0.222 0.000 1.251 102 I HN 0.801 nan 8.210 nan 0.000 0.426 103 A N 3.941 126.576 122.820 -0.308 0.000 2.386 103 A HA 0.931 5.251 4.320 0.000 0.000 0.311 103 A C -0.459 177.050 177.584 -0.125 0.000 1.068 103 A CA -0.502 51.427 52.037 -0.180 0.000 0.743 103 A CB 1.751 20.779 19.000 0.046 0.000 1.258 103 A HN 0.678 nan 8.150 nan 0.000 0.429 104 T N -0.589 113.765 114.554 -0.334 0.000 2.903 104 T HA 0.733 5.083 4.350 0.000 0.000 0.299 104 T C -1.136 173.029 174.700 -0.892 0.000 1.093 104 T CA -0.828 60.917 62.100 -0.592 0.000 1.002 104 T CB 1.847 70.516 68.868 -0.333 0.000 1.127 104 T HN 0.698 nan 8.240 nan 0.000 0.488 105 N N 0.708 118.656 118.700 -1.253 0.000 2.369 105 N HA 0.391 5.131 4.740 0.000 0.000 0.287 105 N C -2.412 172.681 175.510 -0.695 0.000 1.067 105 N CA -0.430 52.025 53.050 -0.993 0.000 0.888 105 N CB 2.479 40.183 38.487 -1.306 0.000 1.616 105 N HN 0.850 nan 8.380 nan 0.000 0.482 106 D N 2.986 123.164 120.400 -0.370 0.000 2.349 106 D HA 0.442 5.082 4.640 0.000 0.000 0.232 106 D C -0.512 175.690 176.300 -0.162 0.000 1.071 106 D CA -0.229 53.628 54.000 -0.240 0.000 0.832 106 D CB 0.622 41.340 40.800 -0.137 0.000 1.086 106 D HN 0.470 nan 8.370 nan 0.000 0.504 107 I N 3.421 123.866 120.570 -0.209 0.000 2.354 107 I HA 0.344 4.514 4.170 0.000 0.000 0.292 107 I C 0.583 176.793 176.117 0.154 0.000 0.989 107 I CA -0.419 60.852 61.300 -0.048 0.000 1.188 107 I CB 1.709 39.555 38.000 -0.258 0.000 1.342 107 I HN 0.383 nan 8.210 nan 0.000 0.457 108 T N 3.724 118.476 114.554 0.330 0.000 2.888 108 T HA 0.785 5.135 4.350 0.000 0.000 0.288 108 T C -0.910 174.131 174.700 0.567 0.000 1.063 108 T CA -0.880 61.455 62.100 0.391 0.000 1.010 108 T CB 2.210 71.211 68.868 0.223 0.000 1.214 108 T HN 0.330 nan 8.240 nan 0.000 0.533 109 L N 0.119 121.622 121.223 0.468 0.000 2.436 109 L HA 0.786 5.126 4.340 0.000 0.000 0.268 109 L C -1.059 175.945 176.870 0.223 0.000 0.974 109 L CA -0.554 54.478 54.840 0.320 0.000 0.826 109 L CB 1.901 44.109 42.059 0.250 0.000 1.291 109 L HN 0.933 nan 8.230 nan 0.000 0.406 110 K N 4.155 124.693 120.400 0.230 0.000 2.578 110 K HA 0.644 4.964 4.320 0.000 0.000 0.250 110 K C 0.316 176.989 176.600 0.123 0.000 0.955 110 K CA 0.143 56.528 56.287 0.163 0.000 0.825 110 K CB 1.308 33.895 32.500 0.145 0.000 1.151 110 K HN 0.984 nan 8.250 nan 0.000 0.432 111 G N 3.650 112.481 108.800 0.051 0.000 2.591 111 G HA2 -0.296 3.664 3.960 0.000 0.000 0.298 111 G HA3 -0.296 3.664 3.960 0.000 0.000 0.298 111 G C -0.080 174.791 174.900 -0.049 0.000 1.195 111 G CA 0.485 45.596 45.100 0.018 0.000 0.989 111 G HN 0.725 nan 8.290 nan 0.000 0.551 112 D N 1.479 121.841 120.400 -0.063 0.000 2.525 112 D HA 0.359 4.999 4.640 0.000 0.000 0.229 112 D C 0.271 176.440 176.300 -0.217 0.000 1.202 112 D CA 0.624 54.538 54.000 -0.144 0.000 0.828 112 D CB 0.453 41.213 40.800 -0.068 0.000 1.008 112 D HN 0.316 nan 8.370 nan 0.000 0.493 113 T N 0.489 114.923 114.554 -0.201 0.000 2.812 113 T HA 0.373 4.723 4.350 0.000 0.000 0.282 113 T C -0.081 174.453 174.700 -0.277 0.000 0.990 113 T CA -0.489 61.465 62.100 -0.243 0.000 0.960 113 T CB 1.058 69.792 68.868 -0.224 0.000 0.948 113 T HN -0.144 nan 8.240 nan 0.000 0.438 114 F N 2.578 122.487 119.950 -0.069 0.000 2.410 114 F HA 0.520 5.047 4.527 0.000 0.000 0.348 114 F C 0.067 175.796 175.800 -0.118 0.000 1.106 114 F CA -0.759 57.263 58.000 0.036 0.000 1.163 114 F CB 0.606 39.677 39.000 0.119 0.000 1.129 114 F HN 0.466 nan 8.300 nan 0.000 0.516 115 F N 2.420 122.540 119.950 0.283 0.000 2.443 115 F HA 0.388 4.915 4.527 0.000 0.000 0.335 115 F C 0.133 176.029 175.800 0.160 0.000 1.104 115 F CA -0.713 57.395 58.000 0.179 0.000 1.013 115 F CB 1.168 40.239 39.000 0.119 0.000 1.136 115 F HN 0.377 nan 8.300 nan 0.000 0.470 116 N N 2.596 121.447 118.700 0.251 0.000 2.399 116 N HA 0.192 4.932 4.740 0.000 0.000 0.284 116 N C -1.341 174.235 175.510 0.110 0.000 1.025 116 N CA -0.802 52.337 53.050 0.149 0.000 0.885 116 N CB 2.317 40.892 38.487 0.148 0.000 1.339 116 N HN 0.319 nan 8.380 nan 0.000 0.487 117 K N 2.392 122.811 120.400 0.031 0.000 2.347 117 K HA 0.341 4.661 4.320 0.000 0.000 0.262 117 K C -1.258 175.297 176.600 -0.076 0.000 1.052 117 K CA -0.423 55.866 56.287 0.003 0.000 0.946 117 K CB 0.463 32.954 32.500 -0.014 0.000 1.220 117 K HN 0.212 nan 8.250 nan 0.000 0.450 118 V N 4.575 124.469 119.914 -0.033 0.000 2.581 118 V HA 0.580 4.700 4.120 0.000 0.000 0.303 118 V C -0.226 175.840 176.094 -0.046 0.000 1.041 118 V CA -0.944 61.312 62.300 -0.074 0.000 0.907 118 V CB 1.673 33.513 31.823 0.028 0.000 0.994 118 V HN 0.702 nan 8.190 nan 0.000 0.442 119 R N 2.971 123.419 120.500 -0.087 0.000 2.621 119 R HA 0.650 4.990 4.340 0.000 0.000 0.292 119 R C -2.191 174.117 176.300 0.013 0.000 0.969 119 R CA -0.536 55.531 56.100 -0.055 0.000 0.887 119 R CB 1.749 31.988 30.300 -0.101 0.000 1.180 119 R HN 0.607 nan 8.270 nan 0.000 0.450 120 F N 3.423 123.304 119.950 -0.115 0.000 2.562 120 F HA 0.436 4.963 4.527 0.000 0.000 0.319 120 F C -1.434 174.333 175.800 -0.055 0.000 1.154 120 F CA -0.595 57.371 58.000 -0.057 0.000 0.931 120 F CB 1.788 40.797 39.000 0.014 0.000 1.198 120 F HN 0.485 nan 8.300 nan 0.000 0.444 121 D N 3.845 124.126 120.400 -0.198 0.000 2.649 121 D HA 0.559 5.199 4.640 0.000 0.000 0.249 121 D C -0.730 175.506 176.300 -0.107 0.000 1.112 121 D CA -0.456 53.511 54.000 -0.055 0.000 0.850 121 D CB 2.369 43.115 40.800 -0.089 0.000 1.399 121 D HN 0.779 nan 8.370 nan 0.000 0.503 122 G N 0.237 109.097 108.800 0.101 0.000 2.617 122 G HA2 0.607 4.567 3.960 0.000 0.000 0.306 122 G HA3 0.607 4.567 3.960 0.000 0.000 0.306 122 G C -0.521 174.446 174.900 0.112 0.000 1.360 122 G CA -0.582 44.615 45.100 0.163 0.000 0.983 122 G HN 0.347 nan 8.290 nan 0.000 0.496 123 V N -0.579 119.307 119.914 -0.046 0.000 3.181 123 V HA 0.673 4.793 4.120 0.000 0.000 0.308 123 V C 0.481 176.432 176.094 -0.238 0.000 1.214 123 V CA -0.963 61.296 62.300 -0.068 0.000 1.053 123 V CB 1.359 33.148 31.823 -0.057 0.000 1.069 123 V HN 0.994 nan 8.190 nan 0.000 0.441 124 N N -0.794 117.836 118.700 -0.117 0.000 2.741 124 N HA -0.182 4.558 4.740 0.000 0.000 0.251 124 N C -0.943 174.477 175.510 -0.150 0.000 1.112 124 N CA 0.707 53.684 53.050 -0.122 0.000 0.750 124 N CB -1.097 37.309 38.487 -0.134 0.000 1.119 124 N HN 0.619 nan 8.380 nan 0.000 0.561 125 F N 1.211 121.158 119.950 -0.005 0.000 2.456 125 F HA 0.284 4.811 4.527 0.000 0.000 0.358 125 F C -1.592 174.199 175.800 -0.015 0.000 1.095 125 F CA -1.900 56.086 58.000 -0.022 0.000 1.216 125 F CB 0.368 39.324 39.000 -0.074 0.000 1.125 125 F HN -0.169 nan 8.300 nan 0.000 0.549 126 P HA 0.017 nan 4.420 nan 0.000 0.268 126 P C -1.813 175.530 177.300 0.072 0.000 1.204 126 P CA -0.926 62.229 63.100 0.093 0.000 0.768 126 P CB 0.296 32.038 31.700 0.070 0.000 0.842 127 P HA -0.166 nan 4.420 nan 0.000 0.219 127 P C 0.204 177.502 177.300 -0.004 0.000 1.146 127 P CA 1.649 64.765 63.100 0.026 0.000 0.808 127 P CB 0.055 31.770 31.700 0.025 0.000 0.779 128 N N -0.710 117.985 118.700 -0.008 0.000 2.235 128 N HA 0.176 4.916 4.740 0.000 0.000 0.209 128 N C 1.046 176.524 175.510 -0.053 0.000 1.122 128 N CA -0.261 52.771 53.050 -0.030 0.000 0.845 128 N CB 0.240 38.715 38.487 -0.020 0.000 1.004 128 N HN 0.101 nan 8.380 nan 0.000 0.499 129 G N 1.326 110.093 108.800 -0.055 0.000 2.616 129 G HA2 0.105 4.065 3.960 0.000 0.000 0.268 129 G HA3 0.105 4.065 3.960 0.000 0.000 0.268 129 G C -1.246 173.536 174.900 -0.197 0.000 1.213 129 G CA -0.928 44.108 45.100 -0.107 0.000 0.926 129 G HN -0.065 nan 8.290 nan 0.000 0.523 130 P HA -0.086 nan 4.420 nan 0.000 0.220 130 P C 1.813 178.899 177.300 -0.357 0.000 1.148 130 P CA 0.617 63.493 63.100 -0.373 0.000 0.803 130 P CB 0.198 31.566 31.700 -0.554 0.000 0.782 131 V N 0.052 119.723 119.914 -0.404 0.000 2.302 131 V HA -0.159 3.961 4.120 0.000 0.000 0.243 131 V C 2.629 178.526 176.094 -0.329 0.000 1.036 131 V CA 1.647 63.677 62.300 -0.451 0.000 1.020 131 V CB -1.041 30.263 31.823 -0.865 0.000 0.657 131 V HN 0.007 nan 8.190 nan 0.000 0.453 132 M N -0.505 118.940 119.600 -0.259 0.000 2.476 132 M HA -0.027 4.453 4.480 0.000 0.000 0.262 132 M C 1.733 177.958 176.300 -0.126 0.000 1.079 132 M CA 1.170 56.385 55.300 -0.142 0.000 1.104 132 M CB -0.910 31.649 32.600 -0.068 0.000 1.409 132 M HN 0.326 nan 8.290 nan 0.000 0.467 133 Q N 0.440 120.152 119.800 -0.146 0.000 2.280 133 Q HA 0.132 4.472 4.340 0.000 0.000 0.201 133 Q C -0.119 175.794 176.000 -0.145 0.000 0.890 133 Q CA 0.003 55.730 55.803 -0.126 0.000 0.947 133 Q CB 0.209 28.880 28.738 -0.111 0.000 1.081 133 Q HN 0.437 nan 8.270 nan 0.000 0.502 134 K N 0.958 121.247 120.400 -0.184 0.000 3.257 134 K HA -0.163 4.157 4.320 0.000 0.000 0.270 134 K C 0.197 176.694 176.600 -0.172 0.000 0.984 134 K CA 0.298 56.463 56.287 -0.204 0.000 0.739 134 K CB -0.442 31.940 32.500 -0.196 0.000 1.351 134 K HN -0.008 nan 8.250 nan 0.000 0.463 135 K N -0.047 120.243 120.400 -0.184 0.000 2.399 135 K HA 0.026 4.346 4.320 0.000 0.000 0.204 135 K C 0.661 177.164 176.600 -0.162 0.000 1.023 135 K CA 0.411 56.605 56.287 -0.156 0.000 1.127 135 K CB 0.735 33.140 32.500 -0.158 0.000 0.856 135 K HN 0.538 nan 8.250 nan 0.000 0.514 136 T N -2.098 112.344 114.554 -0.187 0.000 2.913 136 T HA 0.434 4.784 4.350 0.000 0.000 0.287 136 T C 1.285 175.902 174.700 -0.139 0.000 1.008 136 T CA -0.611 61.382 62.100 -0.179 0.000 1.067 136 T CB 1.275 70.007 68.868 -0.228 0.000 0.996 136 T HN -0.031 nan 8.240 nan 0.000 0.513 137 L N 0.733 121.889 121.223 -0.112 0.000 2.547 137 L HA 0.420 4.760 4.340 0.000 0.000 0.218 137 L C 0.836 177.691 176.870 -0.025 0.000 1.048 137 L CA -0.026 54.782 54.840 -0.052 0.000 0.859 137 L CB -0.026 42.012 42.059 -0.035 0.000 1.128 137 L HN 0.882 nan 8.230 nan 0.000 0.483 138 K N -1.895 118.474 120.400 -0.052 0.000 2.772 138 K HA 0.177 4.497 4.320 0.000 0.000 0.292 138 K C -2.160 174.436 176.600 -0.007 0.000 1.049 138 K CA -0.860 55.435 56.287 0.013 0.000 0.846 138 K CB 0.288 32.854 32.500 0.109 0.000 1.514 138 K HN -0.206 nan 8.250 nan 0.000 0.373 139 W N 1.806 123.184 121.300 0.129 0.000 2.316 139 W HA 0.288 4.948 4.660 0.000 0.000 0.321 139 W C 0.416 176.997 176.519 0.103 0.000 1.203 139 W CA -0.219 57.195 57.345 0.115 0.000 1.214 139 W CB 0.988 30.502 29.460 0.089 0.000 1.169 139 W HN 0.342 nan 8.180 nan 0.000 0.561 140 E N 1.318 121.739 120.200 0.370 0.000 2.369 140 E HA 0.356 4.706 4.350 0.000 0.000 0.255 140 E C 0.249 176.960 176.600 0.185 0.000 1.172 140 E CA -0.241 56.302 56.400 0.238 0.000 0.932 140 E CB 0.636 30.445 29.700 0.181 0.000 1.040 140 E HN 0.495 nan 8.360 nan 0.000 0.454 141 A N 1.137 124.034 122.820 0.128 0.000 2.429 141 A HA 0.332 4.652 4.320 0.000 0.000 0.242 141 A C 0.307 177.920 177.584 0.048 0.000 1.088 141 A CA 0.369 52.461 52.037 0.091 0.000 0.784 141 A CB 0.157 19.200 19.000 0.072 0.000 1.038 141 A HN 0.610 nan 8.150 nan 0.000 0.501 142 S N -1.187 114.536 115.700 0.038 0.000 2.656 142 S HA 0.771 5.241 4.470 0.000 0.000 0.273 142 S C -0.789 173.847 174.600 0.059 0.000 1.168 142 S CA -0.467 57.735 58.200 0.003 0.000 0.817 142 S CB 1.607 64.743 63.200 -0.108 0.000 1.146 142 S HN 0.864 nan 8.310 nan 0.000 0.475 143 T N 1.357 115.942 114.554 0.051 0.000 2.906 143 T HA 0.441 4.792 4.350 0.000 0.000 0.302 143 T C -0.986 173.774 174.700 0.101 0.000 1.002 143 T CA -0.425 61.737 62.100 0.104 0.000 0.988 143 T CB 1.191 70.123 68.868 0.106 0.000 0.972 143 T HN 0.711 nan 8.240 nan 0.000 0.447 144 E N 2.644 122.917 120.200 0.121 0.000 2.289 144 E HA 0.294 4.644 4.350 0.000 0.000 0.278 144 E C -0.716 175.869 176.600 -0.024 0.000 1.032 144 E CA -0.743 55.693 56.400 0.060 0.000 0.854 144 E CB 0.511 30.296 29.700 0.141 0.000 1.046 144 E HN 0.142 nan 8.360 nan 0.000 0.409 145 K N 4.375 124.738 120.400 -0.062 0.000 2.264 145 K HA 0.285 4.605 4.320 0.000 0.000 0.277 145 K C -0.527 175.867 176.600 -0.343 0.000 1.067 145 K CA -0.180 55.938 56.287 -0.280 0.000 0.900 145 K CB 0.948 33.382 32.500 -0.111 0.000 1.124 145 K HN 0.479 nan 8.250 nan 0.000 0.469 146 M N 4.734 123.914 119.600 -0.700 0.000 2.157 146 M HA 0.347 4.827 4.480 0.000 0.000 0.354 146 M C -0.743 175.243 176.300 -0.525 0.000 1.170 146 M CA -0.726 54.216 55.300 -0.596 0.000 1.060 146 M CB 0.481 32.487 32.600 -0.991 0.000 1.615 146 M HN 0.623 nan 8.290 nan 0.000 0.460 147 Y N 0.891 120.942 120.300 -0.414 0.000 2.713 147 Y HA 0.687 5.237 4.550 0.000 0.000 0.335 147 Y C -2.030 173.807 175.900 -0.105 0.000 1.222 147 Y CA -1.623 56.343 58.100 -0.225 0.000 1.061 147 Y CB 0.866 39.272 38.460 -0.091 0.000 1.314 147 Y HN 0.519 nan 8.280 nan 0.000 0.453 148 L N 3.015 124.204 121.223 -0.057 0.000 2.307 148 L HA 0.647 4.987 4.340 0.000 0.000 0.282 148 L C -0.218 176.586 176.870 -0.111 0.000 1.051 148 L CA -0.738 54.015 54.840 -0.145 0.000 0.804 148 L CB 1.273 43.303 42.059 -0.048 0.000 1.197 148 L HN 0.633 nan 8.230 nan 0.000 0.431 149 R N 2.265 122.650 120.500 -0.191 0.000 2.388 149 R HA 0.172 4.512 4.340 0.000 0.000 0.314 149 R C -0.729 175.539 176.300 -0.053 0.000 0.959 149 R CA -0.779 55.268 56.100 -0.089 0.000 0.851 149 R CB 1.191 31.399 30.300 -0.153 0.000 1.168 149 R HN 0.615 nan 8.270 nan 0.000 0.472 150 D N 2.199 122.593 120.400 -0.010 0.000 2.708 150 D HA -0.193 4.447 4.640 0.000 0.000 0.236 150 D C 0.903 177.191 176.300 -0.020 0.000 1.146 150 D CA 1.945 55.940 54.000 -0.009 0.000 0.662 150 D CB -0.848 39.946 40.800 -0.010 0.000 1.059 150 D HN 1.040 nan 8.370 nan 0.000 0.428 151 G N -2.150 106.636 108.800 -0.025 0.000 2.184 151 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 151 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 151 G C 0.352 175.220 174.900 -0.052 0.000 0.975 151 G CA 0.361 45.444 45.100 -0.029 0.000 0.642 151 G HN 0.947 nan 8.290 nan 0.000 0.536 152 V N 1.496 121.362 119.914 -0.079 0.000 2.398 152 V HA 0.629 4.749 4.120 0.000 0.000 0.286 152 V C 0.618 176.603 176.094 -0.182 0.000 1.026 152 V CA -0.926 61.314 62.300 -0.100 0.000 0.868 152 V CB 1.665 33.448 31.823 -0.067 0.000 0.982 152 V HN 0.430 nan 8.190 nan 0.000 0.443 153 L N 5.551 126.622 121.223 -0.254 0.000 2.513 153 L HA 0.356 4.696 4.340 0.000 0.000 0.272 153 L C 0.298 177.096 176.870 -0.121 0.000 1.187 153 L CA 1.458 56.115 54.840 -0.305 0.000 0.895 153 L CB 0.490 42.172 42.059 -0.629 0.000 1.147 153 L HN 0.832 nan 8.230 nan 0.000 0.483 154 T N 3.960 118.360 114.554 -0.257 0.000 2.893 154 T HA 0.717 5.067 4.350 0.000 0.000 0.293 154 T C -0.169 174.415 174.700 -0.193 0.000 1.027 154 T CA -0.321 61.614 62.100 -0.274 0.000 0.988 154 T CB 1.646 70.151 68.868 -0.604 0.000 1.043 154 T HN 0.821 nan 8.240 nan 0.000 0.461 155 G N 1.712 110.520 108.800 0.013 0.000 2.574 155 G HA2 0.582 4.542 3.960 0.000 0.000 0.306 155 G HA3 0.582 4.542 3.960 0.000 0.000 0.306 155 G C -1.327 173.606 174.900 0.054 0.000 1.334 155 G CA -0.575 44.569 45.100 0.073 0.000 0.954 155 G HN 0.530 nan 8.290 nan 0.000 0.500 156 D N 1.445 121.909 120.400 0.107 0.000 2.192 156 D HA 0.598 5.238 4.640 0.000 0.000 0.246 156 D C 0.078 176.400 176.300 0.038 0.000 1.042 156 D CA 0.087 54.147 54.000 0.100 0.000 0.847 156 D CB 2.290 43.192 40.800 0.171 0.000 1.186 156 D HN 0.295 nan 8.370 nan 0.000 0.461 157 I N 0.317 120.882 120.570 -0.007 0.000 2.686 157 I HA 0.196 4.366 4.170 0.000 0.000 0.295 157 I C -0.185 175.837 176.117 -0.158 0.000 1.114 157 I CA -0.812 60.422 61.300 -0.110 0.000 1.038 157 I CB 2.415 40.246 38.000 -0.283 0.000 1.238 157 I HN -0.010 nan 8.210 nan 0.000 0.420 158 T N 6.378 120.853 114.554 -0.132 0.000 2.875 158 T HA 0.409 4.759 4.350 0.000 0.000 0.307 158 T C 0.124 174.716 174.700 -0.181 0.000 1.013 158 T CA -0.339 61.691 62.100 -0.117 0.000 0.970 158 T CB -0.120 68.713 68.868 -0.059 0.000 0.986 158 T HN 0.249 nan 8.240 nan 0.000 0.536 159 M N 2.501 121.940 119.600 -0.268 0.000 2.528 159 M HA 0.770 5.250 4.480 0.000 0.000 0.318 159 M C -0.014 176.314 176.300 0.048 0.000 1.195 159 M CA -0.889 54.256 55.300 -0.259 0.000 1.000 159 M CB 1.589 33.730 32.600 -0.766 0.000 1.615 159 M HN 0.543 nan 8.290 nan 0.000 0.469 160 A N 2.567 125.542 122.820 0.259 0.000 2.488 160 A HA 0.739 5.059 4.320 0.000 0.000 0.295 160 A C -1.464 176.345 177.584 0.375 0.000 1.045 160 A CA -0.667 51.546 52.037 0.293 0.000 0.703 160 A CB 1.290 20.401 19.000 0.185 0.000 1.271 160 A HN 0.793 nan 8.150 nan 0.000 0.400 161 L N 2.376 123.713 121.223 0.191 0.000 2.275 161 L HA 0.446 4.786 4.340 0.000 0.000 0.288 161 L C -0.251 176.658 176.870 0.066 0.000 1.046 161 L CA -0.829 53.990 54.840 -0.036 0.000 0.805 161 L CB 1.493 43.427 42.059 -0.209 0.000 1.193 161 L HN 0.746 nan 8.230 nan 0.000 0.426 162 L N 5.044 126.257 121.223 -0.017 0.000 2.331 162 L HA 0.416 4.756 4.340 0.000 0.000 0.278 162 L C -0.585 176.177 176.870 -0.181 0.000 1.106 162 L CA 0.468 55.164 54.840 -0.241 0.000 0.824 162 L CB 0.496 42.481 42.059 -0.123 0.000 1.142 162 L HN 0.402 nan 8.230 nan 0.000 0.443 163 L N 3.945 125.040 121.223 -0.213 0.000 2.304 163 L HA 0.525 4.865 4.340 0.000 0.000 0.268 163 L C 0.287 177.081 176.870 -0.126 0.000 1.010 163 L CA -1.252 53.499 54.840 -0.148 0.000 0.813 163 L CB 1.258 43.236 42.059 -0.133 0.000 1.315 163 L HN 0.540 nan 8.230 nan 0.000 0.445 164 K N 0.338 120.678 120.400 -0.101 0.000 2.414 164 K HA 0.251 4.571 4.320 0.000 0.000 0.272 164 K C 0.790 177.348 176.600 -0.070 0.000 0.993 164 K CA 0.868 57.111 56.287 -0.073 0.000 0.964 164 K CB 0.307 32.769 32.500 -0.064 0.000 0.925 164 K HN 0.904 nan 8.250 nan 0.000 0.487 165 G N 1.919 110.688 108.800 -0.052 0.000 2.157 165 G HA2 -0.287 3.673 3.960 0.000 0.000 0.239 165 G HA3 -0.287 3.673 3.960 0.000 0.000 0.239 165 G C 0.002 174.877 174.900 -0.040 0.000 0.982 165 G CA 0.199 45.274 45.100 -0.041 0.000 0.650 165 G HN 0.898 nan 8.290 nan 0.000 0.527 166 D N -1.646 118.720 120.400 -0.058 0.000 2.699 166 D HA -0.054 4.586 4.640 0.000 0.000 0.239 166 D C 0.392 176.653 176.300 -0.065 0.000 1.136 166 D CA 1.939 55.903 54.000 -0.059 0.000 0.668 166 D CB -1.234 39.558 40.800 -0.013 0.000 1.060 166 D HN 1.801 nan 8.370 nan 0.000 0.429 167 V N -2.303 117.534 119.914 -0.128 0.000 3.102 167 V HA 0.858 4.978 4.120 0.000 0.000 0.312 167 V C -0.021 175.933 176.094 -0.234 0.000 1.135 167 V CA -0.925 61.329 62.300 -0.076 0.000 1.022 167 V CB 2.121 33.938 31.823 -0.010 0.000 1.056 167 V HN 0.172 nan 8.190 nan 0.000 0.436 168 H N 0.539 119.656 119.070 0.079 0.000 2.573 168 H HA 0.676 5.232 4.556 0.000 0.000 0.351 168 H C -1.591 173.854 175.328 0.196 0.000 1.163 168 H CA -0.279 55.839 56.048 0.115 0.000 1.205 168 H CB 1.941 31.759 29.762 0.093 0.000 1.605 168 H HN 0.880 nan 8.280 nan 0.000 0.525 169 Y N 2.181 122.576 120.300 0.159 0.000 2.332 169 Y HA 0.376 4.926 4.550 0.000 0.000 0.326 169 Y C -0.821 175.207 175.900 0.213 0.000 0.978 169 Y CA -1.069 57.123 58.100 0.153 0.000 1.205 169 Y CB 0.637 39.156 38.460 0.098 0.000 1.131 169 Y HN 0.456 nan 8.280 nan 0.000 0.462 170 R N 4.157 124.665 120.500 0.013 0.000 2.490 170 R HA 0.422 4.762 4.340 0.000 0.000 0.278 170 R C -1.134 175.054 176.300 -0.186 0.000 1.069 170 R CA -0.259 55.815 56.100 -0.044 0.000 1.080 170 R CB 1.340 31.644 30.300 0.007 0.000 1.030 170 R HN 0.757 nan 8.270 nan 0.000 0.491 171 C N 2.309 121.530 119.300 -0.133 0.000 2.608 171 C HA 0.366 4.826 4.460 0.000 0.000 0.325 171 C C -1.371 173.527 174.990 -0.153 0.000 1.147 171 C CA -0.703 58.143 59.018 -0.287 0.000 1.359 171 C CB 1.402 28.884 27.740 -0.431 0.000 1.912 171 C HN 0.693 nan 8.230 nan 0.000 0.466 172 D N 3.700 124.033 120.400 -0.112 0.000 2.233 172 D HA 0.459 5.099 4.640 0.000 0.000 0.240 172 D C -0.668 175.705 176.300 0.122 0.000 1.074 172 D CA 0.292 54.275 54.000 -0.028 0.000 0.838 172 D CB 0.929 41.711 40.800 -0.030 0.000 1.124 172 D HN 0.506 nan 8.370 nan 0.000 0.475 173 F N 1.255 121.088 119.950 -0.196 0.000 2.450 173 F HA 0.454 4.981 4.527 0.000 0.000 0.332 173 F C 0.883 176.591 175.800 -0.152 0.000 1.093 173 F CA -1.075 56.799 58.000 -0.209 0.000 1.003 173 F CB 1.987 40.829 39.000 -0.263 0.000 1.151 173 F HN -0.050 nan 8.300 nan 0.000 0.474 174 R N 2.004 122.504 120.500 -0.001 0.000 2.502 174 R HA 0.417 4.757 4.340 0.000 0.000 0.298 174 R C -1.749 174.463 176.300 -0.146 0.000 1.018 174 R CA -0.318 55.755 56.100 -0.045 0.000 0.899 174 R CB 1.808 32.084 30.300 -0.041 0.000 1.181 174 R HN 0.639 nan 8.270 nan 0.000 0.444 175 T N 3.055 117.489 114.554 -0.200 0.000 2.807 175 T HA 0.364 4.714 4.350 0.000 0.000 0.279 175 T C -0.507 173.930 174.700 -0.439 0.000 0.993 175 T CA -0.616 61.249 62.100 -0.392 0.000 0.970 175 T CB 1.649 70.108 68.868 -0.682 0.000 0.950 175 T HN 0.652 nan 8.240 nan 0.000 0.441 176 T N 0.779 115.120 114.554 -0.355 0.000 2.823 176 T HA 0.675 5.025 4.350 0.000 0.000 0.279 176 T C -1.118 173.466 174.700 -0.193 0.000 0.998 176 T CA -0.778 61.187 62.100 -0.226 0.000 0.994 176 T CB 0.576 69.386 68.868 -0.097 0.000 0.960 176 T HN 0.454 nan 8.240 nan 0.000 0.448 177 Y N 1.040 121.420 120.300 0.133 0.000 2.364 177 Y HA 0.585 5.135 4.550 0.000 0.000 0.340 177 Y C 0.473 176.533 175.900 0.266 0.000 0.975 177 Y CA -1.076 57.221 58.100 0.329 0.000 1.089 177 Y CB 2.064 40.746 38.460 0.370 0.000 1.192 177 Y HN 0.514 nan 8.280 nan 0.000 0.454 178 K N 2.079 122.807 120.400 0.546 0.000 2.613 178 K HA 0.370 4.690 4.320 0.000 0.000 0.248 178 K C -0.764 176.076 176.600 0.399 0.000 0.959 178 K CA -0.596 55.929 56.287 0.397 0.000 0.855 178 K CB 2.195 34.825 32.500 0.217 0.000 1.143 178 K HN 0.595 nan 8.250 nan 0.000 0.437 179 S N 1.591 117.478 115.700 0.312 0.000 2.592 179 S HA 0.209 4.679 4.470 0.000 0.000 0.271 179 S C 0.767 175.368 174.600 0.002 0.000 1.326 179 S CA -0.295 57.910 58.200 0.009 0.000 1.024 179 S CB 0.640 63.545 63.200 -0.492 0.000 0.921 179 S HN 0.605 nan 8.310 nan 0.000 0.527 180 R N 1.001 121.476 120.500 -0.042 0.000 2.362 180 R HA 0.169 4.509 4.340 0.000 0.000 0.227 180 R C -0.132 176.120 176.300 -0.081 0.000 0.905 180 R CA -0.111 55.964 56.100 -0.041 0.000 1.067 180 R CB 0.249 30.531 30.300 -0.029 0.000 1.078 180 R HN 0.533 nan 8.270 nan 0.000 0.516 181 Q N 1.717 121.431 119.800 -0.144 0.000 2.267 181 Q HA 0.068 4.408 4.340 0.000 0.000 0.255 181 Q C -1.005 174.922 176.000 -0.122 0.000 0.923 181 Q CA 0.059 55.776 55.803 -0.143 0.000 0.925 181 Q CB 1.016 29.632 28.738 -0.203 0.000 1.195 181 Q HN -0.074 nan 8.270 nan 0.000 0.417 182 E N 1.633 121.785 120.200 -0.080 0.000 2.383 182 E HA 0.433 4.783 4.350 0.000 0.000 0.264 182 E C 0.690 177.249 176.600 -0.069 0.000 1.050 182 E CA 0.945 57.308 56.400 -0.062 0.000 0.896 182 E CB 0.611 30.288 29.700 -0.040 0.000 0.982 182 E HN 0.809 nan 8.360 nan 0.000 0.424 183 G N 1.093 109.858 108.800 -0.058 0.000 2.160 183 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 183 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 183 G C 0.179 175.033 174.900 -0.077 0.000 1.008 183 G CA 0.158 45.225 45.100 -0.055 0.000 0.724 183 G HN 0.379 nan 8.290 nan 0.000 0.514 184 V N 0.619 120.464 119.914 -0.115 0.000 2.655 184 V HA 0.210 4.330 4.120 0.000 0.000 0.300 184 V C 1.132 177.171 176.094 -0.091 0.000 1.044 184 V CA 0.452 62.653 62.300 -0.164 0.000 1.095 184 V CB 1.482 33.106 31.823 -0.333 0.000 0.952 184 V HN 0.445 nan 8.190 nan 0.000 0.485 185 K N 5.527 125.872 120.400 -0.092 0.000 2.312 185 K HA 0.388 4.708 4.320 0.000 0.000 0.287 185 K C -0.612 175.967 176.600 -0.035 0.000 1.062 185 K CA -0.494 55.761 56.287 -0.054 0.000 0.934 185 K CB 0.376 32.840 32.500 -0.060 0.000 1.027 185 K HN 0.582 nan 8.250 nan 0.000 0.478 186 L N 6.967 128.188 121.223 -0.003 0.000 2.371 186 L HA 0.349 4.689 4.340 0.000 0.000 0.272 186 L C -1.625 175.223 176.870 -0.037 0.000 1.124 186 L CA -1.925 52.915 54.840 -0.000 0.000 0.816 186 L CB 0.601 42.656 42.059 -0.007 0.000 1.129 186 L HN 0.638 nan 8.230 nan 0.000 0.448 187 P HA 0.263 nan 4.420 nan 0.000 0.280 187 P C -0.284 177.030 177.300 0.023 0.000 1.272 187 P CA -0.331 62.736 63.100 -0.055 0.000 0.819 187 P CB 1.331 32.961 31.700 -0.117 0.000 1.122 188 G N -0.614 108.223 108.800 0.062 0.000 2.531 188 G HA2 0.236 4.196 3.960 0.000 0.000 0.281 188 G HA3 0.236 4.196 3.960 0.000 0.000 0.281 188 G C -1.108 173.911 174.900 0.199 0.000 1.382 188 G CA -0.673 44.497 45.100 0.117 0.000 1.045 188 G HN 0.468 nan 8.290 nan 0.000 0.533 189 Y N 2.116 122.445 120.300 0.049 0.000 2.632 189 Y HA 0.278 4.829 4.550 0.000 0.000 0.329 189 Y C 1.043 176.878 175.900 -0.108 0.000 1.174 189 Y CA 0.797 58.868 58.100 -0.049 0.000 1.469 189 Y CB 0.004 38.406 38.460 -0.097 0.000 1.242 189 Y HN 0.697 nan 8.280 nan 0.000 0.540 190 H N 3.178 121.858 119.070 -0.651 0.000 2.950 190 H HA 0.458 5.014 4.556 0.000 0.000 0.272 190 H C -2.004 172.626 175.328 -1.164 0.000 1.495 190 H CA -1.258 54.367 56.048 -0.706 0.000 1.183 190 H CB 0.729 30.332 29.762 -0.266 0.000 1.867 190 H HN 0.479 nan 8.280 nan 0.000 0.597 191 F N -0.474 119.270 119.950 -0.344 0.000 2.577 191 F HA 0.585 5.112 4.527 0.000 0.000 0.318 191 F C -0.441 175.067 175.800 -0.486 0.000 1.065 191 F CA -1.050 56.643 58.000 -0.511 0.000 0.929 191 F CB 2.539 41.120 39.000 -0.699 0.000 1.237 191 F HN 0.282 nan 8.300 nan 0.000 0.468 192 V N 1.696 121.500 119.914 -0.184 0.000 2.447 192 V HA 0.289 4.409 4.120 0.000 0.000 0.292 192 V C -1.047 174.919 176.094 -0.214 0.000 1.021 192 V CA -0.871 61.276 62.300 -0.255 0.000 0.850 192 V CB 1.435 33.059 31.823 -0.333 0.000 1.005 192 V HN 0.602 nan 8.190 nan 0.000 0.426 193 D N 3.448 123.777 120.400 -0.118 0.000 2.345 193 D HA 0.416 5.056 4.640 0.000 0.000 0.247 193 D C -0.143 175.994 176.300 -0.272 0.000 1.108 193 D CA 0.262 54.218 54.000 -0.072 0.000 0.894 193 D CB 0.650 41.440 40.800 -0.018 0.000 1.203 193 D HN 0.531 nan 8.370 nan 0.000 0.430 194 H N -0.140 118.895 119.070 -0.059 0.000 2.928 194 H HA 0.497 5.053 4.556 0.000 0.000 0.371 194 H C -0.909 174.400 175.328 -0.032 0.000 1.186 194 H CA -0.716 55.294 56.048 -0.063 0.000 1.134 194 H CB 2.266 31.979 29.762 -0.081 0.000 1.824 194 H HN 0.323 nan 8.280 nan 0.000 0.554 195 C N 3.898 123.290 119.300 0.153 0.000 2.727 195 C HA 0.459 4.919 4.460 0.000 0.000 0.369 195 C C -0.548 174.551 174.990 0.181 0.000 1.067 195 C CA -0.495 58.617 59.018 0.157 0.000 1.273 195 C CB -0.779 27.059 27.740 0.164 0.000 1.778 195 C HN 0.755 nan 8.230 nan 0.000 0.467 196 I N 5.313 125.991 120.570 0.181 0.000 2.412 196 I HA 0.720 4.890 4.170 0.000 0.000 0.296 196 I C -0.319 175.965 176.117 0.278 0.000 0.987 196 I CA 0.443 61.865 61.300 0.203 0.000 1.180 196 I CB 1.706 39.800 38.000 0.156 0.000 1.340 196 I HN 0.732 nan 8.210 nan 0.000 0.455 197 S N 7.222 123.102 115.700 0.300 0.000 2.546 197 S HA 0.526 4.996 4.470 0.000 0.000 0.272 197 S C -0.608 174.152 174.600 0.267 0.000 1.140 197 S CA -0.535 57.835 58.200 0.285 0.000 0.920 197 S CB 1.757 65.118 63.200 0.269 0.000 1.083 197 S HN 0.453 nan 8.310 nan 0.000 0.476 198 I N 3.664 124.377 120.570 0.237 0.000 2.322 198 I HA 0.144 4.314 4.170 0.000 0.000 0.292 198 I C 0.959 177.173 176.117 0.162 0.000 1.060 198 I CA -0.196 61.229 61.300 0.208 0.000 1.309 198 I CB 0.578 38.706 38.000 0.212 0.000 1.415 198 I HN 0.658 nan 8.210 nan 0.000 0.492 199 L N 6.674 127.969 121.223 0.121 0.000 2.109 199 L HA 0.008 4.348 4.340 0.000 0.000 0.207 199 L C 0.902 177.788 176.870 0.026 0.000 1.086 199 L CA 1.049 55.922 54.840 0.054 0.000 0.760 199 L CB -0.379 41.686 42.059 0.011 0.000 0.910 199 L HN 0.679 nan 8.230 nan 0.000 0.437 200 R N -0.766 119.751 120.500 0.028 0.000 2.728 200 R HA 0.516 4.856 4.340 0.000 0.000 0.274 200 R C -1.493 174.777 176.300 -0.051 0.000 1.032 200 R CA -0.913 55.153 56.100 -0.057 0.000 0.866 200 R CB 1.338 31.570 30.300 -0.115 0.000 1.263 200 R HN 0.113 nan 8.270 nan 0.000 0.475 201 H N -1.917 117.016 119.070 -0.229 0.000 3.037 201 H HA 0.402 4.958 4.556 0.000 0.000 0.336 201 H C -1.703 173.403 175.328 -0.371 0.000 1.323 201 H CA -1.005 54.829 56.048 -0.356 0.000 1.159 201 H CB 1.143 30.542 29.762 -0.606 0.000 1.882 201 H HN 0.772 nan 8.280 nan 0.000 0.535 202 D N 0.271 120.497 120.400 -0.291 0.000 2.451 202 D HA 0.108 4.748 4.640 0.000 0.000 0.259 202 D C 1.224 177.382 176.300 -0.237 0.000 1.201 202 D CA -0.828 53.016 54.000 -0.260 0.000 1.028 202 D CB 1.108 41.813 40.800 -0.158 0.000 1.095 202 D HN 0.730 nan 8.370 nan 0.000 0.539 203 K N -0.591 119.707 120.400 -0.169 0.000 2.052 203 K HA -0.216 4.104 4.320 0.000 0.000 0.215 203 K C 0.509 177.074 176.600 -0.058 0.000 1.053 203 K CA 1.974 58.198 56.287 -0.106 0.000 0.934 203 K CB -0.136 32.324 32.500 -0.067 0.000 0.717 203 K HN 0.413 nan 8.250 nan 0.000 0.450 204 D N -1.131 119.252 120.400 -0.029 0.000 2.328 204 D HA 0.000 4.641 4.640 0.000 0.000 0.221 204 D C -0.384 176.019 176.300 0.171 0.000 1.072 204 D CA 0.152 54.192 54.000 0.068 0.000 0.850 204 D CB 0.181 40.992 40.800 0.019 0.000 0.922 204 D HN 0.316 nan 8.370 nan 0.000 0.516 205 Y N -0.114 120.129 120.300 -0.096 0.000 4.272 205 Y HA -0.270 4.280 4.550 0.000 0.000 0.232 205 Y C 1.351 177.138 175.900 -0.188 0.000 1.149 205 Y CA 0.066 58.023 58.100 -0.238 0.000 1.961 205 Y CB -2.389 35.840 38.460 -0.385 0.000 1.611 205 Y HN 0.079 nan 8.280 nan 0.000 0.682 206 N N 0.980 119.678 118.700 -0.003 0.000 2.331 206 N HA -0.059 4.681 4.740 0.000 0.000 0.180 206 N C 0.147 175.650 175.510 -0.010 0.000 1.019 206 N CA 1.310 54.372 53.050 0.021 0.000 0.881 206 N CB 0.166 38.660 38.487 0.012 0.000 0.972 206 N HN 0.615 nan 8.380 nan 0.000 0.435 207 E N 0.259 120.416 120.200 -0.071 0.000 2.218 207 E HA 0.454 4.804 4.350 0.000 0.000 0.263 207 E C -1.183 175.335 176.600 -0.136 0.000 0.879 207 E CA -0.420 55.930 56.400 -0.084 0.000 0.762 207 E CB 2.701 32.356 29.700 -0.074 0.000 1.166 207 E HN -0.249 nan 8.360 nan 0.000 0.415 208 V N 2.857 122.688 119.914 -0.140 0.000 2.709 208 V HA 0.337 4.457 4.120 0.000 0.000 0.308 208 V C -0.653 175.401 176.094 -0.067 0.000 1.062 208 V CA -0.926 61.285 62.300 -0.147 0.000 0.901 208 V CB 2.204 33.826 31.823 -0.335 0.000 1.003 208 V HN 0.457 nan 8.190 nan 0.000 0.425 209 K N 3.893 124.278 120.400 -0.024 0.000 2.293 209 K HA 0.695 5.015 4.320 0.000 0.000 0.267 209 K C -1.380 175.260 176.600 0.066 0.000 1.010 209 K CA -0.230 56.060 56.287 0.006 0.000 0.875 209 K CB 1.180 33.676 32.500 -0.006 0.000 1.106 209 K HN 0.531 nan 8.250 nan 0.000 0.450 210 L N 4.994 126.271 121.223 0.091 0.000 2.330 210 L HA 0.636 4.976 4.340 0.000 0.000 0.271 210 L C -1.658 175.336 176.870 0.206 0.000 1.013 210 L CA -0.704 54.238 54.840 0.169 0.000 0.816 210 L CB 1.351 43.526 42.059 0.193 0.000 1.287 210 L HN 0.726 nan 8.230 nan 0.000 0.435 211 Y N 2.545 122.893 120.300 0.080 0.000 2.513 211 Y HA 0.587 5.137 4.550 0.000 0.000 0.340 211 Y C -1.352 174.601 175.900 0.089 0.000 1.055 211 Y CA -0.604 57.525 58.100 0.049 0.000 1.020 211 Y CB 1.516 39.997 38.460 0.035 0.000 1.301 211 Y HN 0.720 nan 8.280 nan 0.000 0.453 212 E N 3.707 123.547 120.200 -0.601 0.000 2.314 212 E HA 0.257 4.607 4.350 0.000 0.000 0.272 212 E C -2.180 174.098 176.600 -0.536 0.000 0.884 212 E CA -0.799 55.386 56.400 -0.360 0.000 0.753 212 E CB 1.430 31.072 29.700 -0.097 0.000 1.213 212 E HN 0.759 nan 8.360 nan 0.000 0.432 213 H N 1.844 120.737 119.070 -0.294 0.000 2.529 213 H HA 0.759 5.315 4.556 0.000 0.000 0.348 213 H C -1.864 173.435 175.328 -0.049 0.000 1.079 213 H CA -0.388 55.572 56.048 -0.146 0.000 1.198 213 H CB 1.587 31.366 29.762 0.028 0.000 1.521 213 H HN 0.556 nan 8.280 nan 0.000 0.514 214 A N 4.269 127.149 122.820 0.099 0.000 2.488 214 A HA 0.657 4.977 4.320 0.000 0.000 0.298 214 A C -1.634 175.865 177.584 -0.141 0.000 1.044 214 A CA -0.519 51.422 52.037 -0.160 0.000 0.693 214 A CB 1.398 20.269 19.000 -0.215 0.000 1.272 214 A HN 0.432 nan 8.150 nan 0.000 0.402 215 V N 1.330 121.108 119.914 -0.226 0.000 2.623 215 V HA 0.690 4.810 4.120 0.000 0.000 0.304 215 V C 0.403 176.404 176.094 -0.155 0.000 1.054 215 V CA -0.309 61.906 62.300 -0.142 0.000 0.882 215 V CB 1.554 33.318 31.823 -0.097 0.000 1.002 215 V HN 1.475 nan 8.190 nan 0.000 0.424 216 A N 3.994 126.633 122.820 -0.302 0.000 2.316 216 A HA 0.912 5.232 4.320 0.000 0.000 0.284 216 A C -0.341 177.178 177.584 -0.108 0.000 1.115 216 A CA 0.078 51.869 52.037 -0.410 0.000 0.812 216 A CB 0.372 18.658 19.000 -1.190 0.000 1.064 216 A HN 1.457 nan 8.150 nan 0.000 0.489 217 H N -2.441 116.623 119.070 -0.011 0.000 2.948 217 H HA 0.586 5.142 4.556 0.000 0.000 0.315 217 H C -0.352 175.166 175.328 0.317 0.000 1.360 217 H CA -0.124 55.989 56.048 0.108 0.000 1.125 217 H CB 0.752 30.560 29.762 0.077 0.000 1.844 217 H HN 0.170 nan 8.280 nan 0.000 0.529 218 S N 0.106 116.093 115.700 0.479 0.000 2.572 218 S HA 0.454 4.924 4.470 0.000 0.000 0.228 218 S C 1.039 175.978 174.600 0.565 0.000 0.963 218 S CA 0.055 58.565 58.200 0.517 0.000 0.939 218 S CB -0.260 63.203 63.200 0.438 0.000 0.804 218 S HN 1.141 nan 8.310 nan 0.000 0.480 219 G N 2.049 111.182 108.800 0.555 0.000 2.641 219 G HA2 -0.036 3.924 3.960 0.000 0.000 0.254 219 G HA3 -0.036 3.924 3.960 0.000 0.000 0.254 219 G C -0.495 174.445 174.900 0.067 0.000 1.315 219 G CA -0.307 44.832 45.100 0.065 0.000 0.907 219 G HN 0.907 nan 8.290 nan 0.000 0.572 220 L N 0.000 121.208 121.223 -0.026 0.000 2.949 220 L HA 0.000 4.340 4.340 0.000 0.000 0.249 220 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 220 L CB 0.000 42.082 42.059 0.039 0.000 0.961 220 L HN 0.000 nan 8.230 nan 0.000 0.502