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 2ejc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIIETIEEM KKFSEEMREK KKTIGFVPTM GYLHEGHLSL VRRARAENDV DATA SEQUENCE VVVSIFVNPT QFGPNEDYER YPRDFERDRK LLEKENVDCI FHPSVEEMYP DATA SEQUENCE PDFSTYVEET KLSKHLCGRS RPGHFRGVCT VVTKLFNIVK PHRAYFGQKD DATA SEQUENCE AQQFRVLRRM VRDLNMDVEM IECPIVREPD GLAMSSRNVY LSPEERQQAL DATA SEQUENCE SLYQSLKIAE NLYLNGERDA EKIKEEMIKH LSRFDKVKID YVEIVDEETL DATA SEQUENCE EPVEKIDRKV IVAVAAWVGN ARLIDNTILG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.061 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 R N 4.361 124.900 120.500 0.064 0.000 2.514 2 R HA 0.664 4.990 4.340 -0.024 0.000 0.301 2 R C -1.314 175.023 176.300 0.061 0.000 0.962 2 R CA -0.675 55.466 56.100 0.068 0.000 0.882 2 R CB 1.345 31.699 30.300 0.090 0.000 1.143 2 R HN 0.672 nan 8.270 nan 0.000 0.452 3 I N 6.529 127.157 120.570 0.097 0.000 2.306 3 I HA 0.302 4.457 4.170 -0.024 0.000 0.288 3 I C 0.237 176.426 176.117 0.120 0.000 1.036 3 I CA -0.437 60.950 61.300 0.145 0.000 1.221 3 I CB 0.837 38.958 38.000 0.203 0.000 1.385 3 I HN 0.487 nan 8.210 nan 0.000 0.472 4 I N 6.000 126.651 120.570 0.134 0.000 2.359 4 I HA 0.257 4.412 4.170 -0.024 0.000 0.294 4 I C 0.923 177.149 176.117 0.182 0.000 0.987 4 I CA -0.196 61.197 61.300 0.156 0.000 1.225 4 I CB 1.840 39.926 38.000 0.142 0.000 1.366 4 I HN 0.552 nan 8.210 nan 0.000 0.466 5 E N 2.076 122.338 120.200 0.103 0.000 2.434 5 E HA 0.039 4.374 4.350 -0.024 0.000 0.207 5 E C 0.115 176.726 176.600 0.018 0.000 0.929 5 E CA 0.124 56.507 56.400 -0.028 0.000 1.001 5 E CB 0.844 30.508 29.700 -0.061 0.000 1.016 5 E HN 0.750 nan 8.360 nan 0.000 0.502 6 T N -2.022 112.610 114.554 0.130 0.000 2.902 6 T HA 0.387 4.722 4.350 -0.024 0.000 0.283 6 T C 1.103 175.928 174.700 0.209 0.000 1.009 6 T CA -0.645 61.527 62.100 0.120 0.000 1.051 6 T CB 1.491 70.394 68.868 0.058 0.000 0.999 6 T HN -0.091 nan 8.240 nan 0.000 0.474 7 I N 0.985 121.643 120.570 0.147 0.000 2.394 7 I HA -0.130 4.026 4.170 -0.024 0.000 0.251 7 I C 2.499 178.606 176.117 -0.016 0.000 1.136 7 I CA 0.961 62.293 61.300 0.053 0.000 1.425 7 I CB -0.271 37.743 38.000 0.023 0.000 1.079 7 I HN 0.734 nan 8.210 nan 0.000 0.425 8 E N 0.741 120.949 120.200 0.013 0.000 2.058 8 E HA -0.242 4.094 4.350 -0.024 0.000 0.194 8 E C 1.901 178.508 176.600 0.011 0.000 0.997 8 E CA 1.172 57.575 56.400 0.005 0.000 0.801 8 E CB -0.365 29.344 29.700 0.014 0.000 0.746 8 E HN 0.467 nan 8.360 nan 0.000 0.450 9 E N 0.279 120.499 120.200 0.034 0.000 2.216 9 E HA -0.040 4.296 4.350 -0.024 0.000 0.192 9 E C 1.921 178.548 176.600 0.045 0.000 0.988 9 E CA 0.330 56.762 56.400 0.053 0.000 0.834 9 E CB -0.117 29.628 29.700 0.074 0.000 0.772 9 E HN 0.125 nan 8.360 nan 0.000 0.479 10 M N 1.009 120.587 119.600 -0.036 0.000 2.132 10 M HA -0.102 4.363 4.480 -0.024 0.000 0.263 10 M C 1.772 178.008 176.300 -0.108 0.000 1.065 10 M CA 1.596 56.781 55.300 -0.191 0.000 1.122 10 M CB -0.009 32.171 32.600 -0.700 0.000 1.365 10 M HN -0.159 nan 8.290 nan 0.000 0.411 11 K N -0.304 120.033 120.400 -0.105 0.000 2.057 11 K HA -0.172 4.133 4.320 -0.024 0.000 0.207 11 K C 2.013 178.613 176.600 0.001 0.000 1.049 11 K CA 1.602 57.852 56.287 -0.062 0.000 0.931 11 K CB -0.175 32.289 32.500 -0.061 0.000 0.714 11 K HN 0.385 nan 8.250 nan 0.000 0.440 12 K N 0.177 120.591 120.400 0.024 0.000 2.032 12 K HA -0.177 4.128 4.320 -0.024 0.000 0.209 12 K C 2.027 178.658 176.600 0.053 0.000 1.048 12 K CA 1.554 57.860 56.287 0.031 0.000 0.927 12 K CB -0.332 32.190 32.500 0.038 0.000 0.712 12 K HN 0.075 nan 8.250 nan 0.000 0.441 13 F N 2.062 121.985 119.950 -0.045 0.000 2.091 13 F HA -0.279 4.242 4.527 -0.011 0.000 0.299 13 F C 2.208 177.981 175.800 -0.045 0.000 1.103 13 F CA 1.694 59.673 58.000 -0.035 0.000 1.228 13 F CB -0.330 38.652 39.000 -0.030 0.000 0.984 13 F HN -0.117 nan 8.300 nan 0.000 0.477 14 S N -0.320 115.511 115.700 0.219 0.000 2.387 14 S HA -0.206 4.250 4.470 -0.024 0.000 0.226 14 S C 1.958 176.534 174.600 -0.040 0.000 1.026 14 S CA 1.111 59.364 58.200 0.088 0.000 0.972 14 S CB -0.469 62.773 63.200 0.070 0.000 0.814 14 S HN 0.611 nan 8.310 nan 0.000 0.477 15 E N 0.911 121.090 120.200 -0.035 0.000 2.118 15 E HA -0.237 4.098 4.350 -0.024 0.000 0.195 15 E C 1.902 178.455 176.600 -0.079 0.000 0.992 15 E CA 1.188 57.559 56.400 -0.047 0.000 0.804 15 E CB -0.042 29.639 29.700 -0.033 0.000 0.741 15 E HN 0.283 nan 8.360 nan 0.000 0.458 16 E N 0.083 120.211 120.200 -0.120 0.000 2.047 16 E HA -0.133 4.202 4.350 -0.024 0.000 0.191 16 E C 1.961 178.448 176.600 -0.188 0.000 0.987 16 E CA 1.279 57.585 56.400 -0.156 0.000 0.799 16 E CB -0.068 29.510 29.700 -0.204 0.000 0.752 16 E HN 0.257 nan 8.360 nan 0.000 0.449 17 M N -0.068 119.371 119.600 -0.268 0.000 2.279 17 M HA -0.094 4.372 4.480 -0.024 0.000 0.264 17 M C 2.245 178.472 176.300 -0.122 0.000 1.062 17 M CA 1.277 56.441 55.300 -0.226 0.000 1.099 17 M CB -0.804 31.640 32.600 -0.260 0.000 1.394 17 M HN 0.099 nan 8.290 nan 0.000 0.426 18 R N 0.495 120.938 120.500 -0.095 0.000 2.090 18 R HA -0.137 4.189 4.340 -0.024 0.000 0.228 18 R C 2.035 178.299 176.300 -0.060 0.000 1.110 18 R CA 1.394 57.457 56.100 -0.062 0.000 0.973 18 R CB -0.088 30.186 30.300 -0.045 0.000 0.869 18 R HN 0.452 nan 8.270 nan 0.000 0.440 19 E N 0.567 120.727 120.200 -0.067 0.000 2.204 19 E HA -0.163 4.173 4.350 -0.024 0.000 0.195 19 E C 0.746 177.311 176.600 -0.058 0.000 0.990 19 E CA 1.061 57.427 56.400 -0.057 0.000 0.821 19 E CB 0.247 29.913 29.700 -0.057 0.000 0.750 19 E HN 0.238 nan 8.360 nan 0.000 0.477 20 K N 0.304 120.662 120.400 -0.071 0.000 2.410 20 K HA 0.107 4.412 4.320 -0.024 0.000 0.200 20 K C -0.259 176.305 176.600 -0.060 0.000 1.023 20 K CA -0.054 56.193 56.287 -0.065 0.000 1.149 20 K CB 0.441 32.894 32.500 -0.079 0.000 0.859 20 K HN -0.000 nan 8.250 nan 0.000 0.514 21 K N 1.252 121.617 120.400 -0.059 0.000 3.035 21 K HA -0.212 4.094 4.320 -0.024 0.000 0.262 21 K C -0.906 175.653 176.600 -0.067 0.000 1.024 21 K CA 0.952 57.204 56.287 -0.059 0.000 0.748 21 K CB -1.269 31.201 32.500 -0.050 0.000 1.247 21 K HN 0.232 nan 8.250 nan 0.000 0.482 22 K N 1.579 121.938 120.400 -0.069 0.000 2.211 22 K HA 0.142 4.448 4.320 -0.024 0.000 0.275 22 K C 0.571 177.136 176.600 -0.058 0.000 1.024 22 K CA -0.298 55.951 56.287 -0.062 0.000 0.887 22 K CB 1.151 33.615 32.500 -0.060 0.000 1.084 22 K HN 0.168 nan 8.250 nan 0.000 0.463 23 T N 0.359 114.867 114.554 -0.076 0.000 2.907 23 T HA 0.394 4.730 4.350 -0.024 0.000 0.298 23 T C 0.389 175.126 174.700 0.061 0.000 1.017 23 T CA -0.613 61.439 62.100 -0.080 0.000 1.118 23 T CB 0.420 69.115 68.868 -0.289 0.000 0.948 23 T HN 0.341 nan 8.240 nan 0.000 0.531 24 I N 2.085 122.744 120.570 0.148 0.000 2.354 24 I HA 0.501 4.656 4.170 -0.024 0.000 0.292 24 I C 0.876 177.165 176.117 0.286 0.000 0.989 24 I CA -0.935 60.487 61.300 0.204 0.000 1.188 24 I CB 1.600 39.712 38.000 0.186 0.000 1.342 24 I HN 0.911 nan 8.210 nan 0.000 0.457 25 G N 5.921 114.894 108.800 0.288 0.000 2.335 25 G HA2 0.511 4.457 3.960 -0.024 0.000 0.314 25 G HA3 0.511 4.457 3.960 -0.024 0.000 0.314 25 G C -1.330 173.800 174.900 0.382 0.000 1.129 25 G CA -0.207 45.113 45.100 0.367 0.000 0.912 25 G HN 0.362 nan 8.290 nan 0.000 0.443 26 F N 3.876 123.983 119.950 0.260 0.000 2.458 26 F HA 0.641 5.155 4.527 -0.021 0.000 0.336 26 F C -0.694 175.222 175.800 0.194 0.000 1.114 26 F CA -1.486 56.635 58.000 0.202 0.000 0.987 26 F CB 2.325 41.448 39.000 0.205 0.000 1.130 26 F HN 0.262 nan 8.300 nan 0.000 0.458 27 V N 8.126 127.765 119.914 -0.459 0.000 2.325 27 V HA 0.371 4.476 4.120 -0.024 0.000 0.280 27 V C -2.360 173.261 176.094 -0.789 0.000 1.016 27 V CA -1.548 60.425 62.300 -0.545 0.000 0.818 27 V CB 1.220 32.910 31.823 -0.221 0.000 1.019 27 V HN 0.599 nan 8.190 nan 0.000 0.434 28 P HA 0.420 nan 4.420 nan 0.000 0.286 28 P C -0.398 176.858 177.300 -0.074 0.000 1.269 28 P CA 0.148 62.967 63.100 -0.468 0.000 0.787 28 P CB 1.748 33.287 31.700 -0.268 0.000 0.920 29 T N -0.490 114.114 114.554 0.083 0.000 2.816 29 T HA 0.498 4.833 4.350 -0.024 0.000 0.299 29 T C 0.466 175.265 174.700 0.166 0.000 1.230 29 T CA -0.847 61.336 62.100 0.138 0.000 1.007 29 T CB 1.131 70.064 68.868 0.110 0.000 1.289 29 T HN 0.216 nan 8.240 nan 0.000 0.508 30 M N 1.380 121.061 119.600 0.134 0.000 2.560 30 M HA 0.383 4.848 4.480 -0.024 0.000 0.297 30 M C 1.089 177.521 176.300 0.219 0.000 1.201 30 M CA 0.148 55.527 55.300 0.131 0.000 0.973 30 M CB -0.124 32.475 32.600 -0.001 0.000 1.401 30 M HN 1.259 nan 8.290 nan 0.000 0.497 31 G N 0.418 109.327 108.800 0.181 0.000 2.760 31 G HA2 -0.295 3.651 3.960 -0.024 0.000 0.246 31 G HA3 -0.295 3.651 3.960 -0.024 0.000 0.246 31 G C -0.399 174.598 174.900 0.161 0.000 1.359 31 G CA -0.387 44.825 45.100 0.186 0.000 0.861 31 G HN 0.531 nan 8.290 nan 0.000 0.541 32 Y N -1.489 118.781 120.300 -0.050 0.000 3.027 32 Y HA -0.166 4.370 4.550 -0.024 0.000 0.195 32 Y C 0.969 176.632 175.900 -0.395 0.000 1.381 32 Y CA 0.777 58.764 58.100 -0.188 0.000 1.015 32 Y CB -1.428 36.902 38.460 -0.218 0.000 1.329 32 Y HN 0.693 nan 8.280 nan 0.000 0.462 33 L N 3.200 124.232 121.223 -0.317 0.000 2.461 33 L HA 0.212 4.538 4.340 -0.024 0.000 0.272 33 L C 0.707 177.399 176.870 -0.296 0.000 1.197 33 L CA 0.161 54.812 54.840 -0.315 0.000 0.836 33 L CB 0.383 42.370 42.059 -0.121 0.000 1.105 33 L HN 0.327 nan 8.230 nan 0.000 0.477 34 H N -0.028 118.928 119.070 -0.191 0.000 2.941 34 H HA 0.179 4.721 4.556 -0.024 0.000 0.344 34 H C 0.225 175.513 175.328 -0.067 0.000 1.235 34 H CA -0.927 55.018 56.048 -0.172 0.000 1.149 34 H CB 1.209 30.854 29.762 -0.196 0.000 1.885 34 H HN 0.408 nan 8.280 nan 0.000 0.558 35 E N 0.841 121.076 120.200 0.058 0.000 2.233 35 E HA -0.122 4.214 4.350 -0.024 0.000 0.199 35 E C 1.926 178.551 176.600 0.041 0.000 1.004 35 E CA 1.582 57.993 56.400 0.018 0.000 0.819 35 E CB -0.449 29.235 29.700 -0.026 0.000 0.738 35 E HN 0.816 nan 8.360 nan 0.000 0.478 36 G N -1.056 107.799 108.800 0.091 0.000 2.421 36 G HA2 -0.277 3.669 3.960 -0.024 0.000 0.216 36 G HA3 -0.277 3.669 3.960 -0.024 0.000 0.216 36 G C 1.158 176.094 174.900 0.060 0.000 1.171 36 G CA 1.057 46.209 45.100 0.086 0.000 0.775 36 G HN 0.347 nan 8.290 nan 0.000 0.543 37 H N -0.068 118.997 119.070 -0.009 0.000 2.502 37 H HA 0.235 4.776 4.556 -0.024 0.000 0.283 37 H C 2.539 177.839 175.328 -0.046 0.000 1.015 37 H CA 0.360 56.393 56.048 -0.026 0.000 1.298 37 H CB -0.007 29.738 29.762 -0.028 0.000 1.411 37 H HN 0.248 nan 8.280 nan 0.000 0.556 38 L N 0.016 121.277 121.223 0.064 0.000 2.201 38 L HA -0.124 4.201 4.340 -0.024 0.000 0.212 38 L C 2.329 179.178 176.870 -0.034 0.000 1.105 38 L CA 1.263 56.105 54.840 0.003 0.000 0.775 38 L CB -0.417 41.640 42.059 -0.004 0.000 0.913 38 L HN 0.336 nan 8.230 nan 0.000 0.440 39 S N -0.220 115.459 115.700 -0.035 0.000 2.423 39 S HA -0.118 4.337 4.470 -0.024 0.000 0.231 39 S C 1.868 176.418 174.600 -0.083 0.000 1.014 39 S CA 0.609 58.777 58.200 -0.053 0.000 0.965 39 S CB -0.355 62.820 63.200 -0.042 0.000 0.785 39 S HN 0.190 nan 8.310 nan 0.000 0.495 40 L N 1.504 122.667 121.223 -0.099 0.000 2.072 40 L HA 0.096 4.422 4.340 -0.024 0.000 0.205 40 L C 2.708 179.437 176.870 -0.235 0.000 1.079 40 L CA 0.969 55.726 54.840 -0.138 0.000 0.752 40 L CB -0.937 41.036 42.059 -0.144 0.000 0.906 40 L HN 0.208 nan 8.230 nan 0.000 0.436 41 V N -0.629 119.188 119.914 -0.163 0.000 2.343 41 V HA -0.270 3.836 4.120 -0.024 0.000 0.247 41 V C 2.650 178.637 176.094 -0.178 0.000 1.051 41 V CA 1.536 63.738 62.300 -0.164 0.000 1.036 41 V CB -0.574 31.200 31.823 -0.082 0.000 0.654 41 V HN 0.404 nan 8.190 nan 0.000 0.451 42 R N -0.335 120.084 120.500 -0.135 0.000 2.096 42 R HA -0.163 4.163 4.340 -0.024 0.000 0.235 42 R C 2.525 178.740 176.300 -0.143 0.000 1.127 42 R CA 1.663 57.698 56.100 -0.110 0.000 0.968 42 R CB -0.341 29.916 30.300 -0.073 0.000 0.861 42 R HN 0.422 nan 8.270 nan 0.000 0.440 43 R N 0.511 120.893 120.500 -0.198 0.000 2.090 43 R HA -0.054 4.272 4.340 -0.024 0.000 0.228 43 R C 2.104 178.166 176.300 -0.397 0.000 1.110 43 R CA 1.337 57.313 56.100 -0.208 0.000 0.973 43 R CB -0.133 30.091 30.300 -0.126 0.000 0.869 43 R HN 0.192 nan 8.270 nan 0.000 0.440 44 A N 0.683 123.044 122.820 -0.766 0.000 1.969 44 A HA -0.149 4.157 4.320 -0.024 0.000 0.218 44 A C 2.097 179.537 177.584 -0.240 0.000 1.169 44 A CA 1.362 52.907 52.037 -0.819 0.000 0.635 44 A CB -0.402 18.106 19.000 -0.820 0.000 0.810 44 A HN 0.270 nan 8.150 nan 0.000 0.445 45 R N 0.250 120.644 120.500 -0.176 0.000 2.115 45 R HA 0.042 4.368 4.340 -0.024 0.000 0.230 45 R C 1.734 178.014 176.300 -0.035 0.000 1.111 45 R CA 1.735 57.794 56.100 -0.069 0.000 0.976 45 R CB -0.606 29.657 30.300 -0.062 0.000 0.870 45 R HN 0.358 nan 8.270 nan 0.000 0.445 46 A N -0.585 122.209 122.820 -0.045 0.000 2.275 46 A HA 0.144 4.450 4.320 -0.024 0.000 0.212 46 A C 1.095 178.696 177.584 0.027 0.000 1.201 46 A CA 0.436 52.468 52.037 -0.008 0.000 0.843 46 A CB 0.028 19.021 19.000 -0.012 0.000 0.873 46 A HN 0.445 nan 8.150 nan 0.000 0.492 47 E N -0.270 119.960 120.200 0.049 0.000 2.562 47 E HA 0.135 4.470 4.350 -0.024 0.000 0.214 47 E C -0.672 176.020 176.600 0.152 0.000 0.979 47 E CA -0.186 56.287 56.400 0.122 0.000 1.002 47 E CB 0.432 30.260 29.700 0.214 0.000 1.048 47 E HN 0.505 nan 8.360 nan 0.000 0.488 48 N N 0.183 118.951 118.700 0.114 0.000 2.416 48 N HA 0.099 4.825 4.740 -0.024 0.000 0.276 48 N C -0.436 175.114 175.510 0.066 0.000 1.261 48 N CA -0.427 52.693 53.050 0.118 0.000 0.790 48 N CB 1.763 40.366 38.487 0.193 0.000 1.554 48 N HN -0.135 nan 8.380 nan 0.000 0.481 49 D N 0.097 120.524 120.400 0.045 0.000 2.183 49 D HA 0.004 4.629 4.640 -0.024 0.000 0.203 49 D C 0.451 176.783 176.300 0.054 0.000 0.969 49 D CA 1.402 55.421 54.000 0.031 0.000 0.842 49 D CB 0.643 41.446 40.800 0.005 0.000 0.957 49 D HN 0.099 nan 8.370 nan 0.000 0.484 50 V N 0.888 120.853 119.914 0.087 0.000 2.789 50 V HA 0.306 4.411 4.120 -0.024 0.000 0.311 50 V C -0.298 175.890 176.094 0.157 0.000 1.073 50 V CA -0.826 61.555 62.300 0.134 0.000 0.921 50 V CB 3.075 35.004 31.823 0.177 0.000 1.009 50 V HN -0.265 nan 8.190 nan 0.000 0.426 51 V N 4.828 124.830 119.914 0.148 0.000 2.448 51 V HA 0.556 4.662 4.120 -0.024 0.000 0.295 51 V C -0.428 175.760 176.094 0.156 0.000 1.025 51 V CA -0.511 61.868 62.300 0.131 0.000 0.859 51 V CB 1.942 33.799 31.823 0.056 0.000 0.988 51 V HN 0.601 nan 8.190 nan 0.000 0.431 52 V N 5.617 125.663 119.914 0.220 0.000 2.495 52 V HA 0.601 4.706 4.120 -0.024 0.000 0.298 52 V C -0.444 175.873 176.094 0.371 0.000 1.031 52 V CA -0.588 61.858 62.300 0.243 0.000 0.871 52 V CB 2.142 34.097 31.823 0.220 0.000 0.988 52 V HN 0.585 nan 8.190 nan 0.000 0.432 53 V N 3.725 123.813 119.914 0.290 0.000 2.525 53 V HA 0.508 4.613 4.120 -0.024 0.000 0.299 53 V C 0.085 176.394 176.094 0.357 0.000 1.034 53 V CA -0.488 61.959 62.300 0.246 0.000 0.863 53 V CB 2.166 34.055 31.823 0.109 0.000 0.999 53 V HN 0.990 nan 8.190 nan 0.000 0.423 54 S N 5.660 121.641 115.700 0.470 0.000 2.578 54 S HA 0.809 5.264 4.470 -0.024 0.000 0.283 54 S C -0.647 174.152 174.600 0.333 0.000 1.195 54 S CA -0.616 57.885 58.200 0.500 0.000 1.050 54 S CB 1.468 65.106 63.200 0.730 0.000 1.012 54 S HN 0.539 nan 8.310 nan 0.000 0.511 55 I N 2.919 123.695 120.570 0.344 0.000 2.476 55 I HA 0.498 4.653 4.170 -0.024 0.000 0.281 55 I C -1.498 174.882 176.117 0.437 0.000 1.040 55 I CA -0.416 61.102 61.300 0.363 0.000 1.094 55 I CB 1.361 39.607 38.000 0.411 0.000 1.219 55 I HN 0.736 nan 8.210 nan 0.000 0.450 56 F N 6.958 126.995 119.950 0.145 0.000 2.722 56 F HA 0.378 4.892 4.527 -0.022 0.000 0.336 56 F C -1.126 174.725 175.800 0.085 0.000 1.216 56 F CA -0.673 57.366 58.000 0.065 0.000 1.065 56 F CB 1.293 40.293 39.000 -0.000 0.000 1.325 56 F HN -0.018 nan 8.300 nan 0.000 0.524 57 V N 6.224 125.871 119.914 -0.445 0.000 2.352 57 V HA 0.079 4.185 4.120 -0.024 0.000 0.253 57 V C 0.552 176.275 176.094 -0.618 0.000 1.083 57 V CA -0.326 61.732 62.300 -0.403 0.000 0.993 57 V CB 0.234 31.849 31.823 -0.346 0.000 1.111 57 V HN 0.771 nan 8.190 nan 0.000 0.490 58 N N 8.064 126.547 118.700 -0.362 0.000 2.406 58 N HA 0.097 4.822 4.740 -0.024 0.000 0.265 58 N C -1.161 174.382 175.510 0.057 0.000 1.203 58 N CA -1.348 51.599 53.050 -0.173 0.000 0.945 58 N CB 1.471 40.037 38.487 0.131 0.000 1.165 58 N HN 0.343 nan 8.380 nan 0.000 0.485 59 P HA -0.158 nan 4.420 nan 0.000 0.217 59 P C 1.159 178.329 177.300 -0.217 0.000 1.150 59 P CA 1.460 64.247 63.100 -0.521 0.000 0.832 59 P CB -0.189 31.007 31.700 -0.840 0.000 0.787 60 T N -2.163 112.260 114.554 -0.219 0.000 3.139 60 T HA -0.147 4.189 4.350 -0.024 0.000 0.267 60 T C 1.554 176.217 174.700 -0.061 0.000 1.164 60 T CA 0.777 62.782 62.100 -0.158 0.000 1.075 60 T CB -0.959 67.823 68.868 -0.144 0.000 0.904 60 T HN 0.422 nan 8.240 nan 0.000 0.540 61 Q N -0.585 119.199 119.800 -0.027 0.000 2.172 61 Q HA 0.352 4.678 4.340 -0.024 0.000 0.217 61 Q C -0.717 175.189 176.000 -0.156 0.000 0.832 61 Q CA -0.684 55.029 55.803 -0.150 0.000 1.010 61 Q CB -0.035 28.497 28.738 -0.343 0.000 1.133 61 Q HN 0.478 nan 8.270 nan 0.000 0.489 62 F N 1.112 121.027 119.950 -0.058 0.000 2.385 62 F HA 0.611 5.124 4.527 -0.025 0.000 0.360 62 F C 0.978 176.769 175.800 -0.016 0.000 1.122 62 F CA -0.588 57.407 58.000 -0.008 0.000 1.090 62 F CB 1.614 40.604 39.000 -0.017 0.000 1.150 62 F HN 0.126 nan 8.300 nan 0.000 0.472 63 G N 3.257 112.121 108.800 0.106 0.000 2.736 63 G HA2 0.375 4.321 3.960 -0.024 0.000 0.229 63 G HA3 0.375 4.321 3.960 -0.024 0.000 0.229 63 G C -2.103 172.846 174.900 0.081 0.000 1.380 63 G CA -1.011 44.128 45.100 0.065 0.000 1.040 63 G HN 0.356 nan 8.290 nan 0.000 0.568 64 P HA 0.028 nan 4.420 nan 0.000 0.217 64 P C 1.004 178.336 177.300 0.053 0.000 1.154 64 P CA 0.522 63.649 63.100 0.046 0.000 0.841 64 P CB 0.247 31.961 31.700 0.024 0.000 0.790 65 N N 1.341 120.070 118.700 0.049 0.000 2.466 65 N HA -0.006 4.719 4.740 -0.024 0.000 0.211 65 N C -0.067 175.490 175.510 0.079 0.000 1.256 65 N CA 0.598 53.683 53.050 0.059 0.000 0.840 65 N CB -0.590 37.939 38.487 0.071 0.000 1.079 65 N HN 0.479 nan 8.380 nan 0.000 0.466 66 E N -0.910 119.353 120.200 0.105 0.000 3.127 66 E HA 0.229 4.564 4.350 -0.024 0.000 0.338 66 E C -2.185 174.590 176.600 0.291 0.000 1.049 66 E CA -0.689 55.808 56.400 0.162 0.000 0.864 66 E CB 0.543 30.307 29.700 0.105 0.000 1.247 66 E HN -0.271 nan 8.360 nan 0.000 0.452 67 D N 1.752 122.347 120.400 0.326 0.000 2.780 67 D HA 0.206 4.832 4.640 -0.024 0.000 0.242 67 D C 0.167 176.611 176.300 0.241 0.000 1.135 67 D CA -0.559 53.645 54.000 0.341 0.000 0.859 67 D CB 1.295 42.186 40.800 0.153 0.000 1.530 67 D HN 0.479 nan 8.370 nan 0.000 0.493 68 Y N 3.144 123.254 120.300 -0.317 0.000 1.938 68 Y HA -0.374 4.161 4.550 -0.025 0.000 0.253 68 Y C 1.905 177.557 175.900 -0.414 0.000 1.163 68 Y CA 2.403 59.913 58.100 -0.984 0.000 1.086 68 Y CB -0.042 37.941 38.460 -0.794 0.000 0.928 68 Y HN 0.470 nan 8.280 nan 0.000 0.493 69 E N -0.150 119.914 120.200 -0.227 0.000 2.172 69 E HA -0.335 4.001 4.350 -0.024 0.000 0.213 69 E C 2.253 178.741 176.600 -0.186 0.000 1.051 69 E CA 2.187 58.450 56.400 -0.228 0.000 0.860 69 E CB -0.710 28.944 29.700 -0.077 0.000 0.755 69 E HN 0.376 nan 8.360 nan 0.000 0.462 70 R N -0.334 120.108 120.500 -0.096 0.000 2.246 70 R HA 0.035 4.361 4.340 -0.024 0.000 0.199 70 R C 0.206 176.469 176.300 -0.063 0.000 0.984 70 R CA -0.136 55.920 56.100 -0.074 0.000 1.015 70 R CB -0.576 29.692 30.300 -0.053 0.000 0.930 70 R HN 0.118 nan 8.270 nan 0.000 0.475 71 Y N 2.061 122.274 120.300 -0.144 0.000 2.881 71 Y HA -0.038 4.498 4.550 -0.024 0.000 0.335 71 Y C -1.861 173.950 175.900 -0.149 0.000 1.263 71 Y CA -1.781 56.270 58.100 -0.082 0.000 1.572 71 Y CB 0.211 38.635 38.460 -0.060 0.000 1.237 71 Y HN 0.093 nan 8.280 nan 0.000 0.568 72 P HA 0.024 nan 4.420 nan 0.000 0.260 72 P C -1.092 176.050 177.300 -0.264 0.000 1.172 72 P CA 0.758 63.516 63.100 -0.570 0.000 0.760 72 P CB 0.367 31.341 31.700 -1.209 0.000 0.773 73 R N 2.736 123.136 120.500 -0.167 0.000 2.532 73 R HA 0.484 4.809 4.340 -0.024 0.000 0.297 73 R C -1.023 175.294 176.300 0.029 0.000 0.984 73 R CA -0.560 55.539 56.100 -0.002 0.000 0.884 73 R CB 1.895 32.199 30.300 0.007 0.000 1.182 73 R HN 0.339 nan 8.270 nan 0.000 0.442 74 D N 3.325 123.793 120.400 0.114 0.000 2.881 74 D HA -0.003 4.623 4.640 -0.024 0.000 0.238 74 D C -0.160 176.213 176.300 0.122 0.000 1.368 74 D CA -0.284 53.786 54.000 0.116 0.000 0.871 74 D CB 0.225 41.102 40.800 0.128 0.000 1.516 74 D HN 0.347 nan 8.370 nan 0.000 0.544 75 F N 2.009 121.944 119.950 -0.025 0.000 2.095 75 F HA -0.113 4.399 4.527 -0.025 0.000 0.298 75 F C 2.091 177.850 175.800 -0.068 0.000 1.104 75 F CA 2.210 60.152 58.000 -0.097 0.000 1.232 75 F CB 0.189 39.066 39.000 -0.205 0.000 0.987 75 F HN 0.415 nan 8.300 nan 0.000 0.475 76 E N 0.049 120.233 120.200 -0.027 0.000 2.097 76 E HA -0.326 4.010 4.350 -0.024 0.000 0.196 76 E C 2.529 179.041 176.600 -0.146 0.000 1.000 76 E CA 1.666 58.010 56.400 -0.094 0.000 0.804 76 E CB -0.333 29.372 29.700 0.008 0.000 0.740 76 E HN 0.437 nan 8.360 nan 0.000 0.454 77 R N 0.209 120.660 120.500 -0.082 0.000 2.081 77 R HA -0.158 4.168 4.340 -0.024 0.000 0.235 77 R C 1.753 177.978 176.300 -0.124 0.000 1.131 77 R CA 1.969 58.029 56.100 -0.066 0.000 0.960 77 R CB -0.085 30.221 30.300 0.009 0.000 0.856 77 R HN 0.248 nan 8.270 nan 0.000 0.436 78 D N 0.124 120.417 120.400 -0.179 0.000 2.117 78 D HA -0.196 4.429 4.640 -0.024 0.000 0.198 78 D C 1.906 178.031 176.300 -0.291 0.000 0.982 78 D CA 0.743 54.617 54.000 -0.211 0.000 0.828 78 D CB -0.333 40.344 40.800 -0.204 0.000 0.967 78 D HN 0.227 nan 8.370 nan 0.000 0.464 79 R N 1.710 121.917 120.500 -0.490 0.000 2.094 79 R HA -0.177 4.148 4.340 -0.024 0.000 0.239 79 R C 1.915 178.084 176.300 -0.218 0.000 1.137 79 R CA 1.431 57.268 56.100 -0.438 0.000 0.943 79 R CB -0.134 29.843 30.300 -0.538 0.000 0.850 79 R HN 0.137 nan 8.270 nan 0.000 0.433 80 K N 0.328 120.624 120.400 -0.173 0.000 2.063 80 K HA -0.133 4.173 4.320 -0.024 0.000 0.208 80 K C 2.315 178.863 176.600 -0.087 0.000 1.048 80 K CA 1.626 57.850 56.287 -0.104 0.000 0.928 80 K CB -0.230 32.222 32.500 -0.080 0.000 0.713 80 K HN 0.227 nan 8.250 nan 0.000 0.442 81 L N 0.870 122.036 121.223 -0.095 0.000 2.017 81 L HA -0.190 4.136 4.340 -0.024 0.000 0.208 81 L C 2.337 179.166 176.870 -0.067 0.000 1.073 81 L CA 1.139 55.934 54.840 -0.074 0.000 0.745 81 L CB -0.419 41.596 42.059 -0.073 0.000 0.894 81 L HN 0.177 nan 8.230 nan 0.000 0.432 82 L N -0.574 120.600 121.223 -0.082 0.000 2.201 82 L HA -0.169 4.156 4.340 -0.024 0.000 0.212 82 L C 2.529 179.370 176.870 -0.048 0.000 1.105 82 L CA 0.571 55.375 54.840 -0.061 0.000 0.775 82 L CB -0.370 41.649 42.059 -0.067 0.000 0.913 82 L HN 0.265 nan 8.230 nan 0.000 0.440 83 E N 1.620 121.786 120.200 -0.057 0.000 2.072 83 E HA -0.229 4.107 4.350 -0.024 0.000 0.191 83 E C 1.999 178.582 176.600 -0.028 0.000 0.985 83 E CA 1.470 57.847 56.400 -0.039 0.000 0.801 83 E CB -0.035 29.638 29.700 -0.044 0.000 0.750 83 E HN 0.459 nan 8.360 nan 0.000 0.452 84 K N -0.296 120.084 120.400 -0.033 0.000 2.504 84 K HA -0.035 4.271 4.320 -0.024 0.000 0.195 84 K C 0.974 177.559 176.600 -0.025 0.000 1.036 84 K CA 1.083 57.353 56.287 -0.027 0.000 0.984 84 K CB 0.129 32.611 32.500 -0.030 0.000 0.788 84 K HN -0.017 nan 8.250 nan 0.000 0.488 85 E N 1.028 121.212 120.200 -0.027 0.000 2.465 85 E HA 0.084 4.419 4.350 -0.024 0.000 0.195 85 E C -0.858 175.731 176.600 -0.018 0.000 1.028 85 E CA -0.208 56.176 56.400 -0.026 0.000 0.899 85 E CB 0.115 29.795 29.700 -0.033 0.000 1.032 85 E HN 0.282 nan 8.360 nan 0.000 0.468 86 N N -0.089 118.605 118.700 -0.011 0.000 2.705 86 N HA -0.176 4.549 4.740 -0.024 0.000 0.255 86 N C -0.683 174.834 175.510 0.012 0.000 1.008 86 N CA 0.868 53.919 53.050 0.001 0.000 0.742 86 N CB -1.245 37.245 38.487 0.004 0.000 0.906 86 N HN 0.152 nan 8.380 nan 0.000 0.541 87 V N -2.719 117.201 119.914 0.010 0.000 2.583 87 V HA 0.269 4.375 4.120 -0.024 0.000 0.287 87 V C 1.236 177.359 176.094 0.047 0.000 1.051 87 V CA -0.197 62.119 62.300 0.027 0.000 1.010 87 V CB 1.584 33.419 31.823 0.021 0.000 0.988 87 V HN 0.156 nan 8.190 nan 0.000 0.478 88 D N 2.182 122.629 120.400 0.078 0.000 2.162 88 D HA 0.028 4.653 4.640 -0.024 0.000 0.203 88 D C 0.526 176.872 176.300 0.075 0.000 0.967 88 D CA 1.509 55.579 54.000 0.117 0.000 0.840 88 D CB 0.578 41.501 40.800 0.204 0.000 0.972 88 D HN 0.726 nan 8.370 nan 0.000 0.482 89 C N 0.854 120.159 119.300 0.008 0.000 2.782 89 C HA 0.531 4.977 4.460 -0.024 0.000 0.328 89 C C -1.297 173.695 174.990 0.003 0.000 1.145 89 C CA -0.844 58.109 59.018 -0.107 0.000 1.358 89 C CB 0.468 27.876 27.740 -0.554 0.000 1.841 89 C HN 0.069 nan 8.230 nan 0.000 0.477 90 I N 5.666 126.275 120.570 0.066 0.000 2.354 90 I HA 0.306 4.461 4.170 -0.024 0.000 0.286 90 I C -0.629 175.644 176.117 0.260 0.000 1.007 90 I CA -0.291 61.115 61.300 0.176 0.000 1.167 90 I CB 1.006 39.121 38.000 0.192 0.000 1.320 90 I HN 0.579 nan 8.210 nan 0.000 0.458 91 F N 7.437 127.463 119.950 0.127 0.000 2.404 91 F HA 0.280 4.796 4.527 -0.018 0.000 0.358 91 F C -0.011 175.914 175.800 0.208 0.000 1.120 91 F CA -0.260 57.799 58.000 0.097 0.000 1.144 91 F CB 0.137 39.164 39.000 0.046 0.000 1.133 91 F HN 0.398 nan 8.300 nan 0.000 0.495 92 H N 8.379 127.212 119.070 -0.396 0.000 2.488 92 H HA 0.332 4.874 4.556 -0.025 0.000 0.237 92 H C -2.982 172.027 175.328 -0.530 0.000 1.395 92 H CA -1.933 53.882 56.048 -0.389 0.000 1.491 92 H CB 1.259 30.902 29.762 -0.199 0.000 1.567 92 H HN 0.408 nan 8.280 nan 0.000 0.508 93 P HA 0.095 nan 4.420 nan 0.000 0.278 93 P C 0.028 177.010 177.300 -0.530 0.000 1.258 93 P CA -0.339 62.307 63.100 -0.757 0.000 0.811 93 P CB 1.838 32.995 31.700 -0.905 0.000 1.063 94 S N -0.180 115.330 115.700 -0.316 0.000 2.652 94 S HA 0.157 4.613 4.470 -0.024 0.000 0.270 94 S C 1.457 176.075 174.600 0.029 0.000 1.243 94 S CA -0.678 57.446 58.200 -0.127 0.000 0.999 94 S CB 0.201 63.344 63.200 -0.096 0.000 0.973 94 S HN 0.214 nan 8.310 nan 0.000 0.544 95 V N 1.546 121.579 119.914 0.198 0.000 2.490 95 V HA -0.143 3.962 4.120 -0.024 0.000 0.250 95 V C 2.439 178.629 176.094 0.159 0.000 1.061 95 V CA 2.208 64.699 62.300 0.318 0.000 1.064 95 V CB -1.340 30.634 31.823 0.252 0.000 0.670 95 V HN 0.869 nan 8.190 nan 0.000 0.461 96 E N -0.460 119.783 120.200 0.071 0.000 2.106 96 E HA -0.152 4.184 4.350 -0.024 0.000 0.192 96 E C 2.295 178.894 176.600 -0.002 0.000 0.984 96 E CA 0.742 57.168 56.400 0.044 0.000 0.806 96 E CB -0.202 29.514 29.700 0.026 0.000 0.750 96 E HN 0.457 nan 8.360 nan 0.000 0.458 97 E N 0.142 120.308 120.200 -0.057 0.000 2.023 97 E HA -0.167 4.168 4.350 -0.024 0.000 0.196 97 E C 1.943 178.444 176.600 -0.164 0.000 1.003 97 E CA 1.150 57.488 56.400 -0.102 0.000 0.809 97 E CB -0.098 29.509 29.700 -0.155 0.000 0.755 97 E HN 0.253 nan 8.360 nan 0.000 0.449 98 M N -0.658 118.752 119.600 -0.316 0.000 2.175 98 M HA -0.130 4.335 4.480 -0.024 0.000 0.264 98 M C 0.345 176.226 176.300 -0.700 0.000 1.063 98 M CA 1.119 56.066 55.300 -0.589 0.000 1.119 98 M CB -0.447 31.579 32.600 -0.957 0.000 1.377 98 M HN -0.009 nan 8.290 nan 0.000 0.415 99 Y N -0.469 119.737 120.300 -0.157 0.000 2.705 99 Y HA 0.419 4.956 4.550 -0.022 0.000 0.355 99 Y C -2.178 173.701 175.900 -0.036 0.000 1.039 99 Y CA -3.075 54.874 58.100 -0.251 0.000 1.233 99 Y CB -0.056 38.159 38.460 -0.409 0.000 1.103 99 Y HN 0.078 nan 8.280 nan 0.000 0.624 100 P HA 0.088 nan 4.420 nan 0.000 0.271 100 P C -1.780 175.622 177.300 0.170 0.000 1.244 100 P CA -1.044 62.143 63.100 0.146 0.000 0.793 100 P CB 0.539 32.315 31.700 0.127 0.000 0.984 101 P HA -0.145 nan 4.420 nan 0.000 0.221 101 P C 0.482 177.852 177.300 0.117 0.000 1.145 101 P CA 1.436 64.597 63.100 0.101 0.000 0.795 101 P CB -0.195 31.545 31.700 0.066 0.000 0.775 102 D N -2.166 118.308 120.400 0.124 0.000 2.368 102 D HA -0.017 4.609 4.640 -0.024 0.000 0.218 102 D C 0.130 176.504 176.300 0.122 0.000 1.112 102 D CA -0.675 53.386 54.000 0.101 0.000 0.834 102 D CB -0.851 39.982 40.800 0.056 0.000 0.953 102 D HN 0.089 nan 8.370 nan 0.000 0.505 103 F N 2.930 122.905 119.950 0.043 0.000 2.578 103 F HA 0.195 4.707 4.527 -0.025 0.000 0.381 103 F C 0.951 176.757 175.800 0.009 0.000 1.069 103 F CA 0.312 58.328 58.000 0.027 0.000 1.231 103 F CB 0.853 39.916 39.000 0.105 0.000 1.086 103 F HN -0.016 nan 8.300 nan 0.000 0.564 104 S N 1.655 117.114 115.700 -0.402 0.000 3.051 104 S HA 0.211 4.667 4.470 -0.024 0.000 0.250 104 S C -0.284 174.139 174.600 -0.295 0.000 0.906 104 S CA -0.406 57.717 58.200 -0.129 0.000 1.234 104 S CB -0.393 62.809 63.200 0.003 0.000 1.175 104 S HN 0.489 nan 8.310 nan 0.000 0.635 105 T N 2.448 116.476 114.554 -0.877 0.000 2.797 105 T HA 0.699 5.035 4.350 -0.024 0.000 0.279 105 T C -1.515 172.788 174.700 -0.662 0.000 0.991 105 T CA -0.201 61.562 62.100 -0.562 0.000 0.979 105 T CB 0.839 69.414 68.868 -0.489 0.000 0.943 105 T HN 0.317 nan 8.240 nan 0.000 0.444 106 Y N 0.374 120.694 120.300 0.033 0.000 2.512 106 Y HA 0.628 5.164 4.550 -0.023 0.000 0.348 106 Y C -0.266 175.681 175.900 0.077 0.000 0.990 106 Y CA -1.207 56.968 58.100 0.124 0.000 1.033 106 Y CB 1.538 40.075 38.460 0.129 0.000 1.259 106 Y HN 0.330 nan 8.280 nan 0.000 0.461 107 V N 1.697 121.747 119.914 0.227 0.000 2.630 107 V HA 0.585 4.691 4.120 -0.024 0.000 0.305 107 V C -0.720 175.455 176.094 0.135 0.000 1.046 107 V CA -0.864 61.519 62.300 0.138 0.000 0.934 107 V CB 1.808 33.692 31.823 0.101 0.000 1.003 107 V HN 0.811 nan 8.190 nan 0.000 0.451 108 E N 2.171 122.424 120.200 0.089 0.000 2.343 108 E HA 0.261 4.597 4.350 -0.024 0.000 0.286 108 E C -1.330 175.289 176.600 0.031 0.000 0.915 108 E CA -0.541 55.902 56.400 0.072 0.000 0.784 108 E CB 1.735 31.480 29.700 0.075 0.000 1.251 108 E HN 0.692 nan 8.360 nan 0.000 0.407 109 E N 2.666 122.872 120.200 0.009 0.000 2.283 109 E HA 0.120 4.455 4.350 -0.024 0.000 0.278 109 E C 0.209 176.785 176.600 -0.041 0.000 1.027 109 E CA 0.162 56.541 56.400 -0.036 0.000 0.843 109 E CB 1.513 31.162 29.700 -0.084 0.000 1.062 109 E HN 0.702 nan 8.360 nan 0.000 0.401 110 T N 0.988 115.515 114.554 -0.045 0.000 3.023 110 T HA 0.233 4.569 4.350 -0.024 0.000 0.253 110 T C 1.015 175.669 174.700 -0.078 0.000 1.038 110 T CA 0.054 62.126 62.100 -0.047 0.000 0.962 110 T CB 0.366 69.216 68.868 -0.031 0.000 1.018 110 T HN 0.319 nan 8.240 nan 0.000 0.521 111 K N 0.145 120.491 120.400 -0.089 0.000 2.267 111 K HA 0.346 4.652 4.320 -0.024 0.000 0.213 111 K C 1.751 178.275 176.600 -0.127 0.000 1.060 111 K CA 0.132 56.358 56.287 -0.102 0.000 0.935 111 K CB -0.228 32.243 32.500 -0.048 0.000 1.096 111 K HN 0.038 nan 8.250 nan 0.000 0.468 112 L N 2.290 123.460 121.223 -0.088 0.000 2.042 112 L HA -0.187 4.139 4.340 -0.024 0.000 0.210 112 L C 2.465 179.223 176.870 -0.187 0.000 1.076 112 L CA 1.906 56.707 54.840 -0.066 0.000 0.749 112 L CB -0.949 41.028 42.059 -0.137 0.000 0.893 112 L HN 0.270 nan 8.230 nan 0.000 0.432 113 S N -1.597 113.914 115.700 -0.314 0.000 2.469 113 S HA -0.142 4.313 4.470 -0.024 0.000 0.238 113 S C 1.859 176.387 174.600 -0.120 0.000 0.998 113 S CA 0.655 58.589 58.200 -0.443 0.000 0.957 113 S CB -0.298 62.702 63.200 -0.333 0.000 0.764 113 S HN 0.315 nan 8.310 nan 0.000 0.514 114 K N 0.792 121.091 120.400 -0.167 0.000 2.305 114 K HA 0.194 4.500 4.320 -0.024 0.000 0.199 114 K C 0.377 176.868 176.600 -0.182 0.000 1.047 114 K CA 0.418 56.606 56.287 -0.166 0.000 0.976 114 K CB -0.301 32.040 32.500 -0.264 0.000 0.765 114 K HN 0.649 nan 8.250 nan 0.000 0.474 115 H N 0.187 119.228 119.070 -0.048 0.000 2.581 115 H HA 0.202 4.744 4.556 -0.024 0.000 0.369 115 H C 0.491 175.773 175.328 -0.078 0.000 1.351 115 H CA -0.371 55.633 56.048 -0.073 0.000 1.434 115 H CB 0.502 30.206 29.762 -0.097 0.000 1.558 115 H HN -0.129 nan 8.280 nan 0.000 0.608 116 L N 0.277 121.476 121.223 -0.040 0.000 3.762 116 L HA -0.372 3.954 4.340 -0.024 0.000 0.460 116 L C -0.103 176.710 176.870 -0.096 0.000 1.255 116 L CA 0.202 54.863 54.840 -0.297 0.000 0.783 116 L CB -1.960 39.978 42.059 -0.201 0.000 1.600 116 L HN 0.961 nan 8.230 nan 0.000 0.862 117 C N -2.715 116.564 119.300 -0.034 0.000 4.593 117 C HA -0.205 4.241 4.460 -0.024 0.000 0.263 117 C C 2.312 177.362 174.990 0.100 0.000 1.378 117 C CA 0.717 59.779 59.018 0.073 0.000 1.666 117 C CB -2.232 25.606 27.740 0.162 0.000 1.603 117 C HN 0.934 nan 8.230 nan 0.000 0.704 118 G N -0.294 108.583 108.800 0.128 0.000 2.422 118 G HA2 -0.210 3.736 3.960 -0.024 0.000 0.218 118 G HA3 -0.210 3.736 3.960 -0.024 0.000 0.218 118 G C 1.497 176.475 174.900 0.129 0.000 1.146 118 G CA 1.025 46.250 45.100 0.209 0.000 0.769 118 G HN 0.590 nan 8.290 nan 0.000 0.547 119 R N 0.895 121.431 120.500 0.060 0.000 2.193 119 R HA -0.056 4.270 4.340 -0.024 0.000 0.229 119 R C 2.611 178.936 176.300 0.041 0.000 1.110 119 R CA 1.403 57.523 56.100 0.033 0.000 0.988 119 R CB -0.347 29.952 30.300 -0.002 0.000 0.871 119 R HN 0.534 nan 8.270 nan 0.000 0.458 120 S N -1.049 114.683 115.700 0.053 0.000 2.575 120 S HA 0.112 4.568 4.470 -0.024 0.000 0.215 120 S C 1.120 175.748 174.600 0.046 0.000 0.966 120 S CA -0.194 58.036 58.200 0.050 0.000 0.911 120 S CB 0.252 63.492 63.200 0.066 0.000 0.780 120 S HN 0.097 nan 8.310 nan 0.000 0.514 121 R N 2.496 123.027 120.500 0.050 0.000 2.989 121 R HA 0.314 4.640 4.340 -0.024 0.000 0.340 121 R C -2.740 173.592 176.300 0.054 0.000 1.205 121 R CA -1.926 54.191 56.100 0.028 0.000 1.235 121 R CB 0.649 30.937 30.300 -0.021 0.000 1.394 121 R HN 0.328 nan 8.270 nan 0.000 0.598 122 P HA 0.032 nan 4.420 nan 0.000 0.263 122 P C 0.486 177.801 177.300 0.024 0.000 1.195 122 P CA 1.362 64.485 63.100 0.039 0.000 0.762 122 P CB 1.355 33.065 31.700 0.016 0.000 0.799 123 G N 2.721 111.539 108.800 0.030 0.000 2.349 123 G HA2 -0.306 3.640 3.960 -0.024 0.000 0.213 123 G HA3 -0.306 3.640 3.960 -0.024 0.000 0.213 123 G C 1.011 175.910 174.900 -0.002 0.000 1.044 123 G CA 0.533 45.629 45.100 -0.007 0.000 0.633 123 G HN 0.645 nan 8.290 nan 0.000 0.506 124 H N 0.367 119.378 119.070 -0.098 0.000 2.254 124 H HA 0.032 4.574 4.556 -0.023 0.000 0.294 124 H C 2.346 177.560 175.328 -0.190 0.000 1.071 124 H CA 2.731 58.647 56.048 -0.220 0.000 1.228 124 H CB -0.509 29.015 29.762 -0.395 0.000 1.358 124 H HN 0.398 nan 8.280 nan 0.000 0.495 125 F N 0.396 120.321 119.950 -0.042 0.000 2.333 125 F HA -0.031 4.481 4.527 -0.025 0.000 0.300 125 F C 2.851 178.617 175.800 -0.056 0.000 1.083 125 F CA 1.278 59.227 58.000 -0.084 0.000 1.395 125 F CB -0.415 38.601 39.000 0.027 0.000 1.056 125 F HN 0.190 nan 8.300 nan 0.000 0.529 126 R N 0.307 120.884 120.500 0.127 0.000 2.092 126 R HA -0.075 4.250 4.340 -0.024 0.000 0.231 126 R C 2.489 178.865 176.300 0.126 0.000 1.119 126 R CA 1.333 57.505 56.100 0.119 0.000 0.970 126 R CB -0.773 29.570 30.300 0.071 0.000 0.864 126 R HN 0.345 nan 8.270 nan 0.000 0.440 127 G N -0.103 108.716 108.800 0.032 0.000 2.394 127 G HA2 -0.160 3.785 3.960 -0.024 0.000 0.215 127 G HA3 -0.160 3.785 3.960 -0.024 0.000 0.215 127 G C 1.365 176.285 174.900 0.033 0.000 1.165 127 G CA 0.681 45.804 45.100 0.039 0.000 0.784 127 G HN 0.198 nan 8.290 nan 0.000 0.535 128 V N 0.506 120.374 119.914 -0.077 0.000 2.307 128 V HA -0.190 3.916 4.120 -0.024 0.000 0.245 128 V C 3.016 179.150 176.094 0.067 0.000 1.045 128 V CA 1.699 63.987 62.300 -0.020 0.000 1.024 128 V CB -0.688 31.110 31.823 -0.043 0.000 0.651 128 V HN 0.471 nan 8.190 nan 0.000 0.449 129 C N -0.169 119.186 119.300 0.092 0.000 2.425 129 C HA -0.149 4.297 4.460 -0.024 0.000 0.277 129 C C 2.985 178.029 174.990 0.089 0.000 1.280 129 C CA 1.731 60.794 59.018 0.077 0.000 1.744 129 C CB -1.214 26.578 27.740 0.086 0.000 1.989 129 C HN 0.643 nan 8.230 nan 0.000 0.491 130 T N -0.191 114.456 114.554 0.154 0.000 2.770 130 T HA -0.145 4.190 4.350 -0.024 0.000 0.263 130 T C 1.835 176.644 174.700 0.182 0.000 1.039 130 T CA 1.452 63.676 62.100 0.207 0.000 1.142 130 T CB -0.432 68.641 68.868 0.342 0.000 0.868 130 T HN 0.359 nan 8.240 nan 0.000 0.435 131 V N 1.349 121.380 119.914 0.196 0.000 2.427 131 V HA -0.108 3.997 4.120 -0.024 0.000 0.248 131 V C 2.423 178.560 176.094 0.073 0.000 1.051 131 V CA 1.373 63.777 62.300 0.172 0.000 1.048 131 V CB -0.356 31.636 31.823 0.282 0.000 0.666 131 V HN 0.328 nan 8.190 nan 0.000 0.456 132 V N -0.359 119.558 119.914 0.006 0.000 2.453 132 V HA -0.196 3.910 4.120 -0.024 0.000 0.247 132 V C 2.550 178.423 176.094 -0.369 0.000 1.048 132 V CA 2.460 64.636 62.300 -0.206 0.000 1.049 132 V CB -0.820 30.856 31.823 -0.245 0.000 0.672 132 V HN 0.609 nan 8.190 nan 0.000 0.457 133 T N -0.216 114.257 114.554 -0.135 0.000 2.708 133 T HA -0.200 4.135 4.350 -0.024 0.000 0.266 133 T C 1.959 176.674 174.700 0.025 0.000 1.037 133 T CA 1.565 63.653 62.100 -0.020 0.000 1.146 133 T CB -0.175 68.720 68.868 0.046 0.000 0.865 133 T HN 0.461 nan 8.240 nan 0.000 0.435 134 K N 0.727 121.139 120.400 0.020 0.000 2.032 134 K HA 0.011 4.316 4.320 -0.024 0.000 0.209 134 K C 2.257 178.860 176.600 0.004 0.000 1.048 134 K CA 1.105 57.400 56.287 0.014 0.000 0.927 134 K CB -0.408 32.085 32.500 -0.012 0.000 0.712 134 K HN 0.246 nan 8.250 nan 0.000 0.441 135 L N -0.046 121.185 121.223 0.012 0.000 2.042 135 L HA -0.192 4.134 4.340 -0.024 0.000 0.210 135 L C 2.300 179.213 176.870 0.072 0.000 1.076 135 L CA 1.005 55.875 54.840 0.050 0.000 0.749 135 L CB -0.374 41.816 42.059 0.218 0.000 0.893 135 L HN 0.114 nan 8.230 nan 0.000 0.432 136 F N 0.244 120.216 119.950 0.038 0.000 2.186 136 F HA -0.138 4.376 4.527 -0.021 0.000 0.299 136 F C 2.444 178.210 175.800 -0.057 0.000 1.090 136 F CA 0.779 58.781 58.000 0.002 0.000 1.307 136 F CB -1.047 38.008 39.000 0.093 0.000 1.019 136 F HN 0.172 nan 8.300 nan 0.000 0.489 137 N N 0.402 119.190 118.700 0.146 0.000 2.244 137 N HA -0.094 4.631 4.740 -0.024 0.000 0.183 137 N C 2.060 177.551 175.510 -0.030 0.000 1.016 137 N CA 0.934 54.013 53.050 0.049 0.000 0.866 137 N CB -0.254 38.253 38.487 0.033 0.000 0.980 137 N HN 0.273 nan 8.380 nan 0.000 0.430 138 I N -0.175 120.344 120.570 -0.086 0.000 2.235 138 I HA -0.125 4.031 4.170 -0.024 0.000 0.241 138 I C 1.804 177.761 176.117 -0.267 0.000 1.085 138 I CA 0.745 61.923 61.300 -0.203 0.000 1.378 138 I CB -0.074 37.736 38.000 -0.316 0.000 1.076 138 I HN -0.123 nan 8.210 nan 0.000 0.415 139 V N -0.377 119.346 119.914 -0.319 0.000 2.951 139 V HA -0.031 4.075 4.120 -0.024 0.000 0.255 139 V C 0.732 176.724 176.094 -0.170 0.000 1.088 139 V CA 0.371 62.462 62.300 -0.348 0.000 1.109 139 V CB -0.653 30.749 31.823 -0.702 0.000 0.724 139 V HN 0.380 nan 8.190 nan 0.000 0.471 140 K N -0.265 120.072 120.400 -0.105 0.000 3.451 140 K HA -0.161 4.145 4.320 -0.024 0.000 0.273 140 K C -2.253 174.322 176.600 -0.042 0.000 0.944 140 K CA 0.496 56.751 56.287 -0.052 0.000 0.734 140 K CB -1.850 30.629 32.500 -0.034 0.000 1.437 140 K HN 0.466 nan 8.250 nan 0.000 0.454 141 P HA 0.057 nan 4.420 nan 0.000 0.276 141 P C 0.727 178.047 177.300 0.034 0.000 1.244 141 P CA -0.058 63.053 63.100 0.017 0.000 0.801 141 P CB 0.834 32.581 31.700 0.078 0.000 1.006 142 H N 2.452 121.534 119.070 0.020 0.000 2.329 142 H HA 0.166 4.711 4.556 -0.020 0.000 0.306 142 H C 0.294 175.620 175.328 -0.003 0.000 1.062 142 H CA 1.322 57.376 56.048 0.009 0.000 1.364 142 H CB 0.461 30.250 29.762 0.044 0.000 1.409 142 H HN 0.285 nan 8.280 nan 0.000 0.519 143 R N -0.278 120.170 120.500 -0.087 0.000 2.686 143 R HA 0.700 5.025 4.340 -0.024 0.000 0.283 143 R C -1.420 174.879 176.300 -0.002 0.000 0.978 143 R CA -0.566 55.416 56.100 -0.196 0.000 0.897 143 R CB 2.412 32.573 30.300 -0.233 0.000 1.192 143 R HN 0.296 nan 8.270 nan 0.000 0.457 144 A N 2.424 125.178 122.820 -0.110 0.000 2.355 144 A HA 0.665 4.970 4.320 -0.024 0.000 0.317 144 A C -1.551 175.956 177.584 -0.128 0.000 1.094 144 A CA -0.547 51.557 52.037 0.112 0.000 0.764 144 A CB 0.751 20.007 19.000 0.427 0.000 1.230 144 A HN 0.601 nan 8.150 nan 0.000 0.448 145 Y N 0.748 120.921 120.300 -0.213 0.000 2.377 145 Y HA 0.728 5.262 4.550 -0.026 0.000 0.339 145 Y C -0.574 174.967 175.900 -0.598 0.000 1.011 145 Y CA -0.761 57.212 58.100 -0.211 0.000 1.093 145 Y CB 1.512 39.877 38.460 -0.160 0.000 1.201 145 Y HN 0.571 nan 8.280 nan 0.000 0.455 146 F N -0.087 119.906 119.950 0.072 0.000 2.613 146 F HA 0.727 5.239 4.527 -0.025 0.000 0.314 146 F C 0.458 176.192 175.800 -0.110 0.000 1.075 146 F CA -1.565 56.449 58.000 0.023 0.000 0.945 146 F CB 1.806 40.923 39.000 0.195 0.000 1.310 146 F HN 0.545 nan 8.300 nan 0.000 0.467 147 G N 0.215 109.051 108.800 0.060 0.000 2.348 147 G HA2 0.317 4.263 3.960 -0.024 0.000 0.312 147 G HA3 0.317 4.263 3.960 -0.024 0.000 0.312 147 G C 0.261 175.163 174.900 0.003 0.000 1.126 147 G CA -0.394 44.686 45.100 -0.034 0.000 0.865 147 G HN 0.811 nan 8.290 nan 0.000 0.474 148 Q N 1.694 121.465 119.800 -0.047 0.000 2.297 148 Q HA -0.150 4.175 4.340 -0.024 0.000 0.208 148 Q C 2.134 178.156 176.000 0.037 0.000 0.981 148 Q CA 1.293 57.081 55.803 -0.025 0.000 0.876 148 Q CB -0.014 28.697 28.738 -0.044 0.000 0.921 148 Q HN 0.637 nan 8.270 nan 0.000 0.446 149 K N 0.559 120.982 120.400 0.039 0.000 2.074 149 K HA -0.154 4.152 4.320 -0.024 0.000 0.209 149 K C -0.139 176.520 176.600 0.098 0.000 1.048 149 K CA 1.402 57.725 56.287 0.061 0.000 0.926 149 K CB 0.023 32.559 32.500 0.059 0.000 0.713 149 K HN 0.326 nan 8.250 nan 0.000 0.444 150 D N 0.420 120.899 120.400 0.130 0.000 2.943 150 D HA 0.121 4.746 4.640 -0.024 0.000 0.249 150 D C 0.667 177.088 176.300 0.203 0.000 1.231 150 D CA 0.030 54.140 54.000 0.184 0.000 0.979 150 D CB 0.994 41.932 40.800 0.231 0.000 1.053 150 D HN 0.165 nan 8.370 nan 0.000 0.504 151 A N 1.238 124.155 122.820 0.162 0.000 1.892 151 A HA -0.295 4.010 4.320 -0.024 0.000 0.218 151 A C 2.114 179.800 177.584 0.170 0.000 1.188 151 A CA 1.578 53.714 52.037 0.165 0.000 0.631 151 A CB -0.412 18.655 19.000 0.111 0.000 0.822 151 A HN 0.408 nan 8.150 nan 0.000 0.447 152 Q N -0.650 119.237 119.800 0.146 0.000 2.061 152 Q HA -0.303 4.023 4.340 -0.024 0.000 0.204 152 Q C 2.298 178.323 176.000 0.041 0.000 0.984 152 Q CA 2.138 57.987 55.803 0.078 0.000 0.846 152 Q CB -0.264 28.553 28.738 0.133 0.000 0.902 152 Q HN 0.819 nan 8.270 nan 0.000 0.421 153 Q N -0.538 119.396 119.800 0.223 0.000 2.030 153 Q HA -0.232 4.094 4.340 -0.024 0.000 0.204 153 Q C 1.943 177.963 176.000 0.033 0.000 0.986 153 Q CA 1.811 57.767 55.803 0.254 0.000 0.843 153 Q CB -0.411 28.552 28.738 0.374 0.000 0.904 153 Q HN 0.523 nan 8.270 nan 0.000 0.420 154 F N 1.175 121.082 119.950 -0.073 0.000 2.120 154 F HA -0.194 4.318 4.527 -0.025 0.000 0.300 154 F C 2.017 177.687 175.800 -0.216 0.000 1.095 154 F CA 1.904 59.759 58.000 -0.241 0.000 1.249 154 F CB -0.114 38.829 39.000 -0.096 0.000 0.995 154 F HN 0.017 nan 8.300 nan 0.000 0.480 155 R N -0.517 119.790 120.500 -0.322 0.000 2.148 155 R HA -0.041 4.285 4.340 -0.024 0.000 0.223 155 R C 2.198 178.291 176.300 -0.346 0.000 1.088 155 R CA 1.135 57.000 56.100 -0.391 0.000 0.985 155 R CB -0.534 29.678 30.300 -0.146 0.000 0.880 155 R HN 0.261 nan 8.270 nan 0.000 0.451 156 V N 1.382 121.112 119.914 -0.306 0.000 2.307 156 V HA -0.196 3.909 4.120 -0.024 0.000 0.245 156 V C 2.166 178.109 176.094 -0.251 0.000 1.045 156 V CA 1.599 63.718 62.300 -0.301 0.000 1.024 156 V CB -0.273 31.293 31.823 -0.429 0.000 0.651 156 V HN 0.278 nan 8.190 nan 0.000 0.449 157 L N -0.450 120.601 121.223 -0.287 0.000 2.141 157 L HA -0.139 4.187 4.340 -0.024 0.000 0.209 157 L C 2.661 179.355 176.870 -0.293 0.000 1.094 157 L CA 1.504 56.186 54.840 -0.264 0.000 0.763 157 L CB -0.590 41.245 42.059 -0.372 0.000 0.908 157 L HN 0.269 nan 8.230 nan 0.000 0.437 158 R N 0.090 120.292 120.500 -0.498 0.000 2.075 158 R HA -0.164 4.162 4.340 -0.024 0.000 0.232 158 R C 2.514 178.666 176.300 -0.247 0.000 1.126 158 R CA 1.102 56.922 56.100 -0.466 0.000 0.963 158 R CB -0.032 29.818 30.300 -0.749 0.000 0.858 158 R HN 0.048 nan 8.270 nan 0.000 0.435 159 R N 0.839 121.207 120.500 -0.221 0.000 2.092 159 R HA -0.048 4.278 4.340 -0.024 0.000 0.231 159 R C 2.091 178.335 176.300 -0.092 0.000 1.119 159 R CA 1.561 57.579 56.100 -0.137 0.000 0.970 159 R CB -0.670 29.552 30.300 -0.129 0.000 0.864 159 R HN 0.360 nan 8.270 nan 0.000 0.440 160 M N -0.437 119.108 119.600 -0.093 0.000 2.065 160 M HA -0.182 4.284 4.480 -0.024 0.000 0.259 160 M C 1.747 178.046 176.300 -0.001 0.000 1.069 160 M CA 1.865 57.142 55.300 -0.038 0.000 1.110 160 M CB -0.155 32.429 32.600 -0.027 0.000 1.328 160 M HN -0.012 nan 8.290 nan 0.000 0.405 161 V N 0.959 120.879 119.914 0.011 0.000 2.287 161 V HA -0.310 3.796 4.120 -0.024 0.000 0.248 161 V C 2.526 178.624 176.094 0.006 0.000 1.053 161 V CA 2.458 64.788 62.300 0.050 0.000 1.027 161 V CB -0.983 30.873 31.823 0.055 0.000 0.646 161 V HN 0.612 nan 8.190 nan 0.000 0.447 162 R N 0.496 120.978 120.500 -0.029 0.000 2.075 162 R HA -0.144 4.182 4.340 -0.024 0.000 0.232 162 R C 1.848 178.136 176.300 -0.019 0.000 1.126 162 R CA 2.135 58.217 56.100 -0.030 0.000 0.963 162 R CB -0.669 29.601 30.300 -0.049 0.000 0.858 162 R HN 0.455 nan 8.270 nan 0.000 0.435 163 D N 0.523 120.910 120.400 -0.021 0.000 2.097 163 D HA -0.107 4.518 4.640 -0.024 0.000 0.195 163 D C 1.632 177.931 176.300 -0.001 0.000 0.989 163 D CA 1.381 55.373 54.000 -0.013 0.000 0.827 163 D CB -0.052 40.738 40.800 -0.017 0.000 0.966 163 D HN 0.299 nan 8.370 nan 0.000 0.456 164 L N 0.415 121.644 121.223 0.010 0.000 2.599 164 L HA 0.085 4.410 4.340 -0.024 0.000 0.230 164 L C -0.057 176.826 176.870 0.020 0.000 1.141 164 L CA 0.026 54.877 54.840 0.020 0.000 0.877 164 L CB -0.337 41.743 42.059 0.035 0.000 1.009 164 L HN 0.027 nan 8.230 nan 0.000 0.447 165 N N 0.282 118.990 118.700 0.013 0.000 2.758 165 N HA -0.168 4.558 4.740 -0.024 0.000 0.248 165 N C -0.074 175.445 175.510 0.014 0.000 1.076 165 N CA 0.871 53.926 53.050 0.009 0.000 0.696 165 N CB -1.215 37.275 38.487 0.006 0.000 0.979 165 N HN 0.404 nan 8.380 nan 0.000 0.550 166 M N 0.044 119.659 119.600 0.025 0.000 2.255 166 M HA 0.128 4.594 4.480 -0.024 0.000 0.336 166 M C 1.198 177.493 176.300 -0.008 0.000 1.135 166 M CA -0.097 55.221 55.300 0.030 0.000 1.145 166 M CB 0.534 33.186 32.600 0.087 0.000 1.473 166 M HN -0.114 nan 8.290 nan 0.000 0.462 167 D N 0.754 121.140 120.400 -0.025 0.000 2.347 167 D HA 0.057 4.682 4.640 -0.024 0.000 0.213 167 D C 0.315 176.561 176.300 -0.090 0.000 0.985 167 D CA 0.469 54.444 54.000 -0.041 0.000 0.879 167 D CB 0.096 40.883 40.800 -0.021 0.000 0.919 167 D HN 0.252 nan 8.370 nan 0.000 0.526 168 V N 1.768 121.582 119.914 -0.167 0.000 2.673 168 V HA -0.071 4.035 4.120 -0.024 0.000 0.303 168 V C 0.750 176.724 176.094 -0.202 0.000 1.046 168 V CA 0.248 62.382 62.300 -0.278 0.000 1.126 168 V CB 0.642 32.074 31.823 -0.652 0.000 0.934 168 V HN -0.023 nan 8.190 nan 0.000 0.487 169 E N 4.254 124.321 120.200 -0.222 0.000 2.200 169 E HA 0.319 4.655 4.350 -0.024 0.000 0.283 169 E C -0.518 176.010 176.600 -0.120 0.000 1.015 169 E CA -0.548 55.745 56.400 -0.179 0.000 0.819 169 E CB 0.890 30.426 29.700 -0.274 0.000 1.081 169 E HN 0.461 nan 8.360 nan 0.000 0.397 170 M N 4.054 123.651 119.600 -0.006 0.000 2.108 170 M HA 0.373 4.838 4.480 -0.024 0.000 0.354 170 M C -0.452 176.006 176.300 0.263 0.000 1.229 170 M CA -0.187 55.224 55.300 0.186 0.000 1.081 170 M CB 0.176 32.840 32.600 0.106 0.000 1.606 170 M HN 0.430 nan 8.290 nan 0.000 0.467 171 I N 1.989 122.668 120.570 0.181 0.000 2.436 171 I HA 0.322 4.478 4.170 -0.024 0.000 0.289 171 I C 0.076 176.086 176.117 -0.179 0.000 1.010 171 I CA -0.532 60.720 61.300 -0.079 0.000 1.098 171 I CB 2.089 39.816 38.000 -0.454 0.000 1.266 171 I HN 0.633 nan 8.210 nan 0.000 0.434 172 E N 5.471 125.357 120.200 -0.522 0.000 2.191 172 E HA 0.503 4.839 4.350 -0.024 0.000 0.278 172 E C -1.463 174.969 176.600 -0.280 0.000 0.972 172 E CA -0.527 55.435 56.400 -0.731 0.000 0.804 172 E CB 1.524 30.430 29.700 -1.323 0.000 1.110 172 E HN 0.630 nan 8.360 nan 0.000 0.394 173 C N 4.932 124.133 119.300 -0.166 0.000 2.435 173 C HA 0.520 4.965 4.460 -0.024 0.000 0.333 173 C C -2.227 172.717 174.990 -0.076 0.000 1.202 173 C CA -1.563 57.412 59.018 -0.073 0.000 1.830 173 C CB 0.884 28.613 27.740 -0.020 0.000 2.326 173 C HN 0.735 nan 8.230 nan 0.000 0.507 174 P HA 0.127 nan 4.420 nan 0.000 0.270 174 P C -0.693 176.589 177.300 -0.029 0.000 1.227 174 P CA 0.137 63.215 63.100 -0.035 0.000 0.788 174 P CB 0.301 31.988 31.700 -0.022 0.000 0.926 175 I N 0.840 121.402 120.570 -0.015 0.000 2.396 175 I HA 0.078 4.234 4.170 -0.024 0.000 0.289 175 I C 0.033 176.142 176.117 -0.012 0.000 1.056 175 I CA -0.525 60.771 61.300 -0.007 0.000 1.365 175 I CB 0.591 38.598 38.000 0.011 0.000 1.407 175 I HN -0.028 nan 8.210 nan 0.000 0.509 176 V N 7.911 127.814 119.914 -0.018 0.000 2.530 176 V HA 0.316 4.421 4.120 -0.024 0.000 0.282 176 V C 0.451 176.522 176.094 -0.038 0.000 1.048 176 V CA -0.334 61.950 62.300 -0.026 0.000 0.997 176 V CB 0.793 32.602 31.823 -0.024 0.000 0.987 176 V HN 0.721 nan 8.190 nan 0.000 0.477 177 R N 2.767 123.231 120.500 -0.061 0.000 2.873 177 R HA 0.548 4.874 4.340 -0.024 0.000 0.264 177 R C -0.624 175.609 176.300 -0.112 0.000 1.026 177 R CA -1.005 55.033 56.100 -0.102 0.000 1.002 177 R CB 1.652 31.854 30.300 -0.165 0.000 1.174 177 R HN 0.590 nan 8.270 nan 0.000 0.488 178 E N 1.303 121.423 120.200 -0.134 0.000 2.371 178 E HA 0.069 4.405 4.350 -0.024 0.000 0.257 178 E C -1.670 174.848 176.600 -0.137 0.000 1.134 178 E CA -1.669 54.660 56.400 -0.119 0.000 0.919 178 E CB 0.461 30.093 29.700 -0.113 0.000 1.025 178 E HN 0.321 nan 8.360 nan 0.000 0.438 179 P HA -0.200 nan 4.420 nan 0.000 0.217 179 P C 0.419 177.652 177.300 -0.112 0.000 1.151 179 P CA 1.618 64.664 63.100 -0.090 0.000 0.849 179 P CB 0.105 31.768 31.700 -0.061 0.000 0.787 180 D N -2.865 117.459 120.400 -0.128 0.000 2.340 180 D HA 0.138 4.763 4.640 -0.024 0.000 0.220 180 D C 1.404 177.513 176.300 -0.319 0.000 1.039 180 D CA 0.659 54.580 54.000 -0.132 0.000 0.866 180 D CB -0.723 40.037 40.800 -0.067 0.000 0.913 180 D HN 0.258 nan 8.370 nan 0.000 0.523 181 G N -0.249 108.244 108.800 -0.510 0.000 2.213 181 G HA2 -0.250 3.696 3.960 -0.024 0.000 0.226 181 G HA3 -0.250 3.696 3.960 -0.024 0.000 0.226 181 G C 0.002 174.432 174.900 -0.783 0.000 0.992 181 G CA -0.098 44.290 45.100 -1.188 0.000 0.632 181 G HN 0.442 nan 8.290 nan 0.000 0.511 182 L N 2.321 123.325 121.223 -0.365 0.000 2.540 182 L HA 0.637 4.963 4.340 -0.024 0.000 0.276 182 L C 0.970 177.755 176.870 -0.141 0.000 1.212 182 L CA 0.347 55.080 54.840 -0.177 0.000 0.893 182 L CB 0.388 42.383 42.059 -0.107 0.000 1.138 182 L HN 0.983 nan 8.230 nan 0.000 0.491 183 A N 7.156 129.932 122.820 -0.073 0.000 2.451 183 A HA 0.316 4.622 4.320 -0.024 0.000 0.266 183 A C 0.381 177.950 177.584 -0.025 0.000 1.119 183 A CA -0.462 51.552 52.037 -0.037 0.000 0.786 183 A CB -0.315 18.687 19.000 0.004 0.000 1.061 183 A HN 0.834 nan 8.150 nan 0.000 0.503 184 M N 2.545 122.131 119.600 -0.023 0.000 2.260 184 M HA 0.193 4.659 4.480 -0.024 0.000 0.348 184 M C 0.555 176.880 176.300 0.042 0.000 1.342 184 M CA 0.862 56.159 55.300 -0.005 0.000 1.040 184 M CB 0.241 32.838 32.600 -0.005 0.000 1.810 184 M HN 0.753 nan 8.290 nan 0.000 0.453 185 S N 0.630 116.359 115.700 0.047 0.000 2.550 185 S HA 0.349 4.805 4.470 -0.024 0.000 0.270 185 S C 0.624 175.291 174.600 0.112 0.000 1.145 185 S CA -0.470 57.782 58.200 0.088 0.000 0.852 185 S CB 1.510 64.750 63.200 0.066 0.000 1.119 185 S HN 0.764 nan 8.310 nan 0.000 0.465 186 S N 2.801 118.588 115.700 0.146 0.000 2.481 186 S HA 0.017 4.473 4.470 -0.024 0.000 0.231 186 S C 1.404 175.992 174.600 -0.020 0.000 0.996 186 S CA 0.285 58.602 58.200 0.194 0.000 0.942 186 S CB -0.328 62.857 63.200 -0.025 0.000 0.768 186 S HN 0.714 nan 8.310 nan 0.000 0.520 187 R N 1.421 121.913 120.500 -0.012 0.000 2.240 187 R HA 0.194 4.520 4.340 -0.024 0.000 0.203 187 R C 1.118 177.350 176.300 -0.113 0.000 1.011 187 R CA 0.593 56.666 56.100 -0.044 0.000 1.007 187 R CB -0.295 30.120 30.300 0.192 0.000 0.911 187 R HN 0.394 nan 8.270 nan 0.000 0.468 188 N N 0.562 119.213 118.700 -0.080 0.000 2.519 188 N HA -0.096 4.630 4.740 -0.024 0.000 0.186 188 N C 1.546 176.985 175.510 -0.117 0.000 1.062 188 N CA 0.770 53.781 53.050 -0.065 0.000 0.910 188 N CB 0.002 38.454 38.487 -0.058 0.000 0.958 188 N HN 0.065 nan 8.380 nan 0.000 0.445 189 V N 0.034 119.794 119.914 -0.256 0.000 2.548 189 V HA -0.165 3.941 4.120 -0.024 0.000 0.249 189 V C 1.380 177.377 176.094 -0.162 0.000 1.055 189 V CA 1.087 63.237 62.300 -0.250 0.000 1.065 189 V CB -0.851 30.787 31.823 -0.309 0.000 0.681 189 V HN 0.179 nan 8.190 nan 0.000 0.462 190 Y N 0.140 120.465 120.300 0.042 0.000 2.571 190 Y HA 0.198 4.733 4.550 -0.024 0.000 0.294 190 Y C 1.214 177.131 175.900 0.027 0.000 1.141 190 Y CA -0.519 57.600 58.100 0.031 0.000 1.308 190 Y CB -0.958 37.523 38.460 0.033 0.000 1.002 190 Y HN 0.172 nan 8.280 nan 0.000 0.551 191 L N 0.382 121.683 121.223 0.130 0.000 2.453 191 L HA 0.217 4.543 4.340 -0.024 0.000 0.261 191 L C 0.830 177.737 176.870 0.061 0.000 1.179 191 L CA -0.501 54.392 54.840 0.089 0.000 0.813 191 L CB 0.595 42.687 42.059 0.054 0.000 1.110 191 L HN 0.028 nan 8.230 nan 0.000 0.466 192 S N 0.367 116.100 115.700 0.055 0.000 2.722 192 S HA 0.447 4.902 4.470 -0.024 0.000 0.292 192 S C -2.052 172.568 174.600 0.033 0.000 1.135 192 S CA -1.382 56.843 58.200 0.042 0.000 1.003 192 S CB 1.684 64.910 63.200 0.043 0.000 1.067 192 S HN 0.350 nan 8.310 nan 0.000 0.546 193 P HA -0.200 nan 4.420 nan 0.000 0.217 193 P C 1.444 178.763 177.300 0.032 0.000 1.162 193 P CA 1.702 64.816 63.100 0.023 0.000 0.901 193 P CB 0.062 31.774 31.700 0.019 0.000 0.793 194 E N 0.075 120.298 120.200 0.038 0.000 2.072 194 E HA -0.188 4.148 4.350 -0.024 0.000 0.191 194 E C 1.841 178.479 176.600 0.063 0.000 0.985 194 E CA 1.517 57.947 56.400 0.050 0.000 0.801 194 E CB -0.787 28.941 29.700 0.046 0.000 0.750 194 E HN 0.279 nan 8.360 nan 0.000 0.452 195 E N -0.175 120.059 120.200 0.057 0.000 2.153 195 E HA -0.165 4.170 4.350 -0.024 0.000 0.194 195 E C 2.099 178.727 176.600 0.046 0.000 0.988 195 E CA 0.548 56.985 56.400 0.061 0.000 0.811 195 E CB -0.085 29.652 29.700 0.061 0.000 0.746 195 E HN 0.011 nan 8.360 nan 0.000 0.466 196 R N 0.970 121.492 120.500 0.037 0.000 2.096 196 R HA -0.113 4.213 4.340 -0.024 0.000 0.235 196 R C 1.989 178.303 176.300 0.024 0.000 1.127 196 R CA 1.362 57.474 56.100 0.020 0.000 0.968 196 R CB -0.095 30.211 30.300 0.011 0.000 0.861 196 R HN 0.201 nan 8.270 nan 0.000 0.440 197 Q N 0.246 120.075 119.800 0.047 0.000 2.123 197 Q HA -0.055 4.270 4.340 -0.024 0.000 0.199 197 Q C 2.012 178.070 176.000 0.098 0.000 0.966 197 Q CA 1.133 56.979 55.803 0.072 0.000 0.845 197 Q CB -0.084 28.707 28.738 0.088 0.000 0.907 197 Q HN 0.490 nan 8.270 nan 0.000 0.439 198 Q N -0.139 119.727 119.800 0.109 0.000 2.297 198 Q HA 0.062 4.388 4.340 -0.024 0.000 0.204 198 Q C 1.802 177.711 176.000 -0.151 0.000 0.962 198 Q CA 0.837 56.699 55.803 0.099 0.000 0.879 198 Q CB 0.015 28.889 28.738 0.227 0.000 0.947 198 Q HN 0.318 nan 8.270 nan 0.000 0.462 199 A N 0.468 123.248 122.820 -0.066 0.000 2.067 199 A HA -0.121 4.185 4.320 -0.024 0.000 0.219 199 A C 1.795 179.319 177.584 -0.100 0.000 1.158 199 A CA 0.732 52.718 52.037 -0.086 0.000 0.661 199 A CB -0.205 18.776 19.000 -0.032 0.000 0.801 199 A HN 0.230 nan 8.150 nan 0.000 0.452 200 L N 0.790 121.969 121.223 -0.073 0.000 2.456 200 L HA -0.110 4.215 4.340 -0.024 0.000 0.224 200 L C 2.759 179.607 176.870 -0.037 0.000 1.148 200 L CA 1.845 56.685 54.840 -0.000 0.000 0.825 200 L CB -0.782 41.314 42.059 0.062 0.000 0.937 200 L HN 0.604 nan 8.230 nan 0.000 0.450 201 S N -1.421 114.082 115.700 -0.329 0.000 2.400 201 S HA -0.213 4.243 4.470 -0.024 0.000 0.232 201 S C 1.948 176.459 174.600 -0.150 0.000 1.025 201 S CA 1.125 59.014 58.200 -0.519 0.000 0.993 201 S CB -0.613 61.753 63.200 -1.389 0.000 0.808 201 S HN 0.293 nan 8.310 nan 0.000 0.478 202 L N 0.431 121.584 121.223 -0.117 0.000 1.994 202 L HA 0.022 4.348 4.340 -0.024 0.000 0.208 202 L C 2.526 179.410 176.870 0.024 0.000 1.071 202 L CA 1.950 56.764 54.840 -0.045 0.000 0.745 202 L CB -1.416 40.612 42.059 -0.053 0.000 0.892 202 L HN 0.399 nan 8.230 nan 0.000 0.431 203 Y N 0.421 120.690 120.300 -0.053 0.000 2.165 203 Y HA -0.323 4.212 4.550 -0.024 0.000 0.286 203 Y C 2.616 178.501 175.900 -0.026 0.000 1.155 203 Y CA 1.818 59.898 58.100 -0.033 0.000 1.164 203 Y CB -0.371 38.072 38.460 -0.029 0.000 0.978 203 Y HN 0.260 nan 8.280 nan 0.000 0.513 204 Q N -0.302 119.437 119.800 -0.103 0.000 2.084 204 Q HA -0.187 4.138 4.340 -0.024 0.000 0.202 204 Q C 2.569 178.408 176.000 -0.268 0.000 0.978 204 Q CA 2.269 57.948 55.803 -0.206 0.000 0.844 204 Q CB -0.305 28.480 28.738 0.078 0.000 0.898 204 Q HN 0.648 nan 8.270 nan 0.000 0.426 205 S N 0.179 115.822 115.700 -0.094 0.000 2.423 205 S HA -0.082 4.373 4.470 -0.024 0.000 0.231 205 S C 1.878 176.412 174.600 -0.109 0.000 1.014 205 S CA 0.669 58.832 58.200 -0.062 0.000 0.965 205 S CB -0.312 62.919 63.200 0.051 0.000 0.785 205 S HN 0.293 nan 8.310 nan 0.000 0.495 206 L N 0.364 121.499 121.223 -0.146 0.000 2.109 206 L HA 0.035 4.361 4.340 -0.024 0.000 0.207 206 L C 2.808 179.564 176.870 -0.190 0.000 1.086 206 L CA 0.942 55.698 54.840 -0.139 0.000 0.760 206 L CB -0.392 41.596 42.059 -0.119 0.000 0.910 206 L HN 0.224 nan 8.230 nan 0.000 0.437 207 K N 0.453 120.664 120.400 -0.314 0.000 2.097 207 K HA -0.061 4.245 4.320 -0.024 0.000 0.205 207 K C 2.012 178.507 176.600 -0.176 0.000 1.050 207 K CA 1.252 57.368 56.287 -0.285 0.000 0.938 207 K CB -0.268 31.990 32.500 -0.403 0.000 0.718 207 K HN 0.316 nan 8.250 nan 0.000 0.442 208 I N 0.853 121.316 120.570 -0.180 0.000 2.226 208 I HA -0.265 3.891 4.170 -0.024 0.000 0.245 208 I C 2.378 178.459 176.117 -0.061 0.000 1.100 208 I CA 1.090 62.317 61.300 -0.123 0.000 1.374 208 I CB -0.344 37.574 38.000 -0.136 0.000 1.057 208 I HN 0.034 nan 8.210 nan 0.000 0.413 209 A N 0.611 123.396 122.820 -0.058 0.000 1.902 209 A HA -0.221 4.085 4.320 -0.024 0.000 0.217 209 A C 2.200 179.789 177.584 0.009 0.000 1.181 209 A CA 1.663 53.690 52.037 -0.017 0.000 0.623 209 A CB -0.567 18.414 19.000 -0.031 0.000 0.818 209 A HN 0.446 nan 8.150 nan 0.000 0.443 210 E N -0.556 119.629 120.200 -0.026 0.000 2.077 210 E HA -0.231 4.104 4.350 -0.024 0.000 0.193 210 E C 1.996 178.634 176.600 0.063 0.000 0.989 210 E CA 1.329 57.733 56.400 0.007 0.000 0.800 210 E CB -0.253 29.426 29.700 -0.035 0.000 0.746 210 E HN 0.707 nan 8.360 nan 0.000 0.452 211 N N 0.353 119.063 118.700 0.016 0.000 2.142 211 N HA -0.148 4.578 4.740 -0.024 0.000 0.186 211 N C 1.647 177.177 175.510 0.034 0.000 1.023 211 N CA 0.661 53.721 53.050 0.017 0.000 0.852 211 N CB -0.016 38.461 38.487 -0.017 0.000 0.998 211 N HN -0.016 nan 8.380 nan 0.000 0.424 212 L N 0.021 121.266 121.223 0.037 0.000 2.042 212 L HA -0.144 4.182 4.340 -0.024 0.000 0.210 212 L C 1.941 178.848 176.870 0.062 0.000 1.076 212 L CA 1.538 56.402 54.840 0.039 0.000 0.749 212 L CB -1.482 40.601 42.059 0.040 0.000 0.893 212 L HN 0.344 nan 8.230 nan 0.000 0.432 213 Y N -0.481 119.807 120.300 -0.020 0.000 2.163 213 Y HA -0.255 4.281 4.550 -0.024 0.000 0.288 213 Y C 2.469 178.361 175.900 -0.013 0.000 1.136 213 Y CA 1.574 59.665 58.100 -0.015 0.000 1.147 213 Y CB -0.167 38.284 38.460 -0.016 0.000 0.987 213 Y HN 0.162 nan 8.280 nan 0.000 0.509 214 L N 1.165 122.447 121.223 0.097 0.000 2.079 214 L HA -0.240 4.086 4.340 -0.024 0.000 0.210 214 L C 1.050 177.877 176.870 -0.072 0.000 1.081 214 L CA 2.225 57.072 54.840 0.012 0.000 0.752 214 L CB -1.016 41.077 42.059 0.058 0.000 0.896 214 L HN 0.300 nan 8.230 nan 0.000 0.433 215 N N -0.402 118.265 118.700 -0.055 0.000 2.362 215 N HA 0.225 4.951 4.740 -0.024 0.000 0.204 215 N C 0.862 176.319 175.510 -0.088 0.000 1.166 215 N CA 0.508 53.524 53.050 -0.057 0.000 0.831 215 N CB 0.091 38.560 38.487 -0.029 0.000 1.008 215 N HN 0.585 nan 8.380 nan 0.000 0.472 216 G N 1.219 109.922 108.800 -0.161 0.000 2.175 216 G HA2 -0.277 3.669 3.960 -0.024 0.000 0.244 216 G HA3 -0.277 3.669 3.960 -0.024 0.000 0.244 216 G C -0.069 174.742 174.900 -0.148 0.000 0.982 216 G CA -0.335 44.658 45.100 -0.179 0.000 0.641 216 G HN 0.370 nan 8.290 nan 0.000 0.527 217 E N 0.560 120.695 120.200 -0.108 0.000 2.257 217 E HA 0.603 4.938 4.350 -0.024 0.000 0.278 217 E C 1.381 177.970 176.600 -0.019 0.000 1.049 217 E CA -0.477 55.899 56.400 -0.041 0.000 0.876 217 E CB 0.364 30.068 29.700 0.006 0.000 1.035 217 E HN 0.183 nan 8.360 nan 0.000 0.419 218 R N 3.079 123.577 120.500 -0.005 0.000 2.476 218 R HA 0.137 4.462 4.340 -0.024 0.000 0.276 218 R C -0.507 175.823 176.300 0.050 0.000 0.941 218 R CA -0.121 56.004 56.100 0.040 0.000 1.088 218 R CB 0.101 30.405 30.300 0.006 0.000 1.216 218 R HN 0.506 nan 8.270 nan 0.000 0.533 219 D N 0.488 120.908 120.400 0.034 0.000 2.339 219 D HA 0.273 4.898 4.640 -0.024 0.000 0.241 219 D C 1.141 177.463 176.300 0.037 0.000 1.183 219 D CA -0.039 53.979 54.000 0.029 0.000 0.859 219 D CB 1.396 42.207 40.800 0.019 0.000 1.067 219 D HN 0.102 nan 8.370 nan 0.000 0.484 220 A N 4.263 127.104 122.820 0.035 0.000 1.948 220 A HA -0.213 4.092 4.320 -0.024 0.000 0.220 220 A C 1.968 179.570 177.584 0.029 0.000 1.177 220 A CA 1.202 53.258 52.037 0.032 0.000 0.636 220 A CB -0.335 18.677 19.000 0.020 0.000 0.815 220 A HN 0.629 nan 8.150 nan 0.000 0.449 221 E N 0.123 120.339 120.200 0.025 0.000 2.072 221 E HA -0.149 4.187 4.350 -0.024 0.000 0.191 221 E C 1.960 178.577 176.600 0.029 0.000 0.985 221 E CA 1.317 57.733 56.400 0.026 0.000 0.801 221 E CB -0.301 29.412 29.700 0.023 0.000 0.750 221 E HN 0.695 nan 8.360 nan 0.000 0.452 222 K N 0.301 120.717 120.400 0.027 0.000 2.097 222 K HA -0.009 4.297 4.320 -0.024 0.000 0.205 222 K C 2.306 178.924 176.600 0.031 0.000 1.050 222 K CA 0.746 57.050 56.287 0.027 0.000 0.938 222 K CB -0.061 32.453 32.500 0.022 0.000 0.718 222 K HN 0.090 nan 8.250 nan 0.000 0.442 223 I N 1.201 121.791 120.570 0.035 0.000 2.163 223 I HA -0.287 3.868 4.170 -0.024 0.000 0.240 223 I C 2.056 178.194 176.117 0.036 0.000 1.081 223 I CA 1.381 62.703 61.300 0.037 0.000 1.353 223 I CB -0.201 37.826 38.000 0.045 0.000 1.054 223 I HN 0.081 nan 8.210 nan 0.000 0.407 224 K N 0.500 120.923 120.400 0.038 0.000 2.103 224 K HA -0.248 4.057 4.320 -0.024 0.000 0.207 224 K C 2.070 178.700 176.600 0.050 0.000 1.048 224 K CA 1.515 57.829 56.287 0.045 0.000 0.930 224 K CB -0.166 32.362 32.500 0.046 0.000 0.716 224 K HN 0.311 nan 8.250 nan 0.000 0.444 225 E N 0.743 120.970 120.200 0.045 0.000 2.051 225 E HA -0.214 4.122 4.350 -0.024 0.000 0.192 225 E C 1.840 178.471 176.600 0.053 0.000 0.991 225 E CA 1.073 57.501 56.400 0.047 0.000 0.799 225 E CB 0.220 29.943 29.700 0.038 0.000 0.748 225 E HN 0.193 nan 8.360 nan 0.000 0.449 226 E N 0.222 120.450 120.200 0.047 0.000 2.085 226 E HA -0.208 4.128 4.350 -0.024 0.000 0.194 226 E C 2.131 178.774 176.600 0.073 0.000 0.994 226 E CA 1.219 57.651 56.400 0.052 0.000 0.801 226 E CB -0.263 29.457 29.700 0.034 0.000 0.743 226 E HN 0.427 nan 8.360 nan 0.000 0.453 227 M N 0.015 119.653 119.600 0.063 0.000 2.117 227 M HA -0.134 4.332 4.480 -0.024 0.000 0.262 227 M C 2.406 178.772 176.300 0.111 0.000 1.065 227 M CA 1.266 56.614 55.300 0.079 0.000 1.114 227 M CB -0.312 32.318 32.600 0.050 0.000 1.361 227 M HN 0.044 nan 8.290 nan 0.000 0.408 228 I N -0.041 120.581 120.570 0.088 0.000 2.361 228 I HA -0.284 3.872 4.170 -0.024 0.000 0.251 228 I C 2.340 178.516 176.117 0.099 0.000 1.133 228 I CA 1.222 62.574 61.300 0.086 0.000 1.413 228 I CB -0.399 37.645 38.000 0.072 0.000 1.073 228 I HN 0.296 nan 8.210 nan 0.000 0.424 229 K N -0.119 120.344 120.400 0.104 0.000 2.002 229 K HA -0.261 4.044 4.320 -0.024 0.000 0.209 229 K C 2.204 178.892 176.600 0.147 0.000 1.048 229 K CA 1.831 58.181 56.287 0.105 0.000 0.930 229 K CB -0.477 32.078 32.500 0.093 0.000 0.714 229 K HN 0.295 nan 8.250 nan 0.000 0.438 230 H N 1.149 120.276 119.070 0.095 0.000 2.352 230 H HA -0.072 4.470 4.556 -0.024 0.000 0.299 230 H C 1.871 177.362 175.328 0.271 0.000 1.097 230 H CA 1.611 57.754 56.048 0.158 0.000 1.311 230 H CB -0.205 29.631 29.762 0.122 0.000 1.377 230 H HN 0.051 nan 8.280 nan 0.000 0.504 231 L N -0.723 120.586 121.223 0.143 0.000 2.141 231 L HA -0.113 4.212 4.340 -0.024 0.000 0.209 231 L C 2.419 179.393 176.870 0.173 0.000 1.094 231 L CA 1.175 56.068 54.840 0.088 0.000 0.763 231 L CB -0.231 41.854 42.059 0.044 0.000 0.908 231 L HN 0.221 nan 8.230 nan 0.000 0.437 232 S N -0.576 115.200 115.700 0.127 0.000 2.474 232 S HA -0.073 4.383 4.470 -0.024 0.000 0.235 232 S C 1.907 176.550 174.600 0.072 0.000 0.997 232 S CA 0.685 58.944 58.200 0.098 0.000 0.949 232 S CB -0.165 63.076 63.200 0.068 0.000 0.766 232 S HN 0.361 nan 8.310 nan 0.000 0.517 233 R N -0.003 120.524 120.500 0.044 0.000 2.235 233 R HA 0.058 4.383 4.340 -0.024 0.000 0.213 233 R C -0.514 175.610 176.300 -0.294 0.000 1.059 233 R CA 0.551 56.554 56.100 -0.161 0.000 0.997 233 R CB -0.058 30.042 30.300 -0.333 0.000 0.884 233 R HN 0.284 nan 8.270 nan 0.000 0.462 234 F N 1.385 121.286 119.950 -0.082 0.000 2.411 234 F HA 0.070 4.583 4.527 -0.024 0.000 0.355 234 F C 0.998 176.786 175.800 -0.020 0.000 1.117 234 F CA -1.373 56.596 58.000 -0.053 0.000 1.139 234 F CB 1.046 40.009 39.000 -0.062 0.000 1.120 234 F HN -0.000 nan 8.300 nan 0.000 0.493 235 D N 0.653 121.108 120.400 0.092 0.000 2.277 235 D HA -0.113 4.513 4.640 -0.024 0.000 0.208 235 D C 0.894 177.247 176.300 0.088 0.000 0.962 235 D CA 1.070 55.111 54.000 0.068 0.000 0.865 235 D CB -0.193 40.622 40.800 0.025 0.000 0.939 235 D HN 0.455 nan 8.370 nan 0.000 0.510 236 K N 0.071 120.543 120.400 0.119 0.000 2.437 236 K HA 0.246 4.552 4.320 -0.024 0.000 0.205 236 K C -0.656 176.012 176.600 0.113 0.000 1.026 236 K CA -0.136 56.212 56.287 0.102 0.000 1.153 236 K CB 1.308 33.865 32.500 0.095 0.000 0.863 236 K HN 0.013 nan 8.250 nan 0.000 0.502 237 V N 1.589 121.582 119.914 0.131 0.000 2.495 237 V HA 0.245 4.350 4.120 -0.024 0.000 0.298 237 V C -0.556 175.614 176.094 0.126 0.000 1.031 237 V CA -0.930 61.436 62.300 0.109 0.000 0.871 237 V CB 1.779 33.639 31.823 0.061 0.000 0.988 237 V HN 0.025 nan 8.190 nan 0.000 0.432 238 K N 5.495 125.997 120.400 0.170 0.000 2.483 238 K HA 0.553 4.858 4.320 -0.024 0.000 0.256 238 K C -0.628 176.126 176.600 0.256 0.000 0.961 238 K CA -0.619 55.800 56.287 0.221 0.000 0.873 238 K CB 1.026 33.684 32.500 0.262 0.000 1.107 238 K HN 0.634 nan 8.250 nan 0.000 0.432 239 I N 3.770 124.430 120.570 0.151 0.000 2.710 239 I HA -0.128 4.028 4.170 -0.024 0.000 0.286 239 I C 1.191 177.378 176.117 0.117 0.000 1.181 239 I CA 0.187 61.525 61.300 0.064 0.000 1.430 239 I CB 0.567 38.600 38.000 0.054 0.000 1.367 239 I HN 0.785 nan 8.210 nan 0.000 0.577 240 D N 5.275 125.584 120.400 -0.152 0.000 2.290 240 D HA -0.022 4.604 4.640 -0.024 0.000 0.224 240 D C -0.458 175.850 176.300 0.015 0.000 0.967 240 D CA 1.294 55.190 54.000 -0.174 0.000 0.893 240 D CB 0.475 40.792 40.800 -0.805 0.000 1.037 240 D HN 0.467 nan 8.370 nan 0.000 0.477 241 Y N -2.824 117.459 120.300 -0.028 0.000 2.774 241 Y HA 0.533 5.068 4.550 -0.024 0.000 0.346 241 Y C -1.852 174.043 175.900 -0.008 0.000 1.222 241 Y CA -1.561 56.541 58.100 0.004 0.000 1.088 241 Y CB 0.823 39.289 38.460 0.009 0.000 1.354 241 Y HN -0.270 nan 8.280 nan 0.000 0.455 242 V N 1.940 122.054 119.914 0.333 0.000 2.488 242 V HA 0.633 4.739 4.120 -0.024 0.000 0.293 242 V C -1.039 175.183 176.094 0.213 0.000 1.027 242 V CA -0.375 62.060 62.300 0.225 0.000 0.862 242 V CB 1.262 33.150 31.823 0.108 0.000 1.008 242 V HN 0.757 nan 8.190 nan 0.000 0.428 243 E N 3.408 123.730 120.200 0.203 0.000 2.343 243 E HA 0.711 5.047 4.350 -0.024 0.000 0.270 243 E C -1.357 175.261 176.600 0.031 0.000 0.895 243 E CA -0.493 55.944 56.400 0.061 0.000 0.767 243 E CB 2.372 32.033 29.700 -0.066 0.000 1.248 243 E HN 0.596 nan 8.360 nan 0.000 0.440 244 I N 3.521 124.087 120.570 -0.006 0.000 2.439 244 I HA 0.400 4.555 4.170 -0.024 0.000 0.283 244 I C -0.701 175.386 176.117 -0.050 0.000 1.023 244 I CA -1.020 60.270 61.300 -0.018 0.000 1.100 244 I CB 1.216 39.212 38.000 -0.006 0.000 1.238 244 I HN 0.289 nan 8.210 nan 0.000 0.445 245 V N 1.814 121.688 119.914 -0.066 0.000 3.074 245 V HA 0.534 4.640 4.120 -0.024 0.000 0.314 245 V C -0.305 175.738 176.094 -0.086 0.000 1.117 245 V CA -0.867 61.370 62.300 -0.104 0.000 1.014 245 V CB 2.163 33.891 31.823 -0.158 0.000 1.057 245 V HN 0.647 nan 8.190 nan 0.000 0.438 246 D N 1.845 122.186 120.400 -0.099 0.000 2.450 246 D HA -0.028 4.597 4.640 -0.024 0.000 0.247 246 D C 0.959 177.222 176.300 -0.061 0.000 1.162 246 D CA 0.335 54.293 54.000 -0.071 0.000 0.879 246 D CB 1.456 42.212 40.800 -0.073 0.000 1.163 246 D HN 0.871 nan 8.370 nan 0.000 0.472 247 E N 3.400 123.576 120.200 -0.039 0.000 2.267 247 E HA -0.201 4.135 4.350 -0.024 0.000 0.197 247 E C 0.853 177.444 176.600 -0.014 0.000 0.998 247 E CA 1.188 57.576 56.400 -0.020 0.000 0.830 247 E CB 0.341 30.035 29.700 -0.011 0.000 0.751 247 E HN 0.644 nan 8.360 nan 0.000 0.491 248 E N -1.158 119.026 120.200 -0.026 0.000 2.201 248 E HA -0.027 4.308 4.350 -0.024 0.000 0.193 248 E C 1.789 178.363 176.600 -0.044 0.000 0.957 248 E CA 1.223 57.605 56.400 -0.029 0.000 0.858 248 E CB 0.356 30.041 29.700 -0.024 0.000 0.816 248 E HN 0.288 nan 8.360 nan 0.000 0.475 249 T N -2.082 112.443 114.554 -0.050 0.000 2.990 249 T HA 0.181 4.517 4.350 -0.024 0.000 0.250 249 T C 1.100 175.757 174.700 -0.072 0.000 1.041 249 T CA -0.184 61.889 62.100 -0.045 0.000 1.010 249 T CB 0.216 69.064 68.868 -0.033 0.000 1.003 249 T HN 0.158 nan 8.240 nan 0.000 0.499 250 L N 0.758 121.906 121.223 -0.125 0.000 4.560 250 L HA -0.170 4.156 4.340 -0.024 0.000 0.415 250 L C 0.158 176.700 176.870 -0.547 0.000 1.123 250 L CA 0.800 55.515 54.840 -0.208 0.000 0.991 250 L CB -2.261 39.742 42.059 -0.094 0.000 2.127 250 L HN 0.692 nan 8.230 nan 0.000 0.765 251 E N 0.796 120.706 120.200 -0.483 0.000 2.331 251 E HA 0.486 4.821 4.350 -0.024 0.000 0.272 251 E C -2.440 173.967 176.600 -0.323 0.000 1.036 251 E CA -2.266 53.779 56.400 -0.592 0.000 0.864 251 E CB 0.733 30.289 29.700 -0.239 0.000 1.035 251 E HN -0.038 nan 8.360 nan 0.000 0.408 252 P HA -0.066 nan 4.420 nan 0.000 0.265 252 P C -0.543 176.706 177.300 -0.084 0.000 1.193 252 P CA -0.081 62.937 63.100 -0.136 0.000 0.765 252 P CB 0.743 32.390 31.700 -0.088 0.000 0.823 253 V N 0.766 120.645 119.914 -0.059 0.000 2.881 253 V HA 0.491 4.596 4.120 -0.024 0.000 0.316 253 V C 0.633 176.719 176.094 -0.014 0.000 1.070 253 V CA -0.340 61.940 62.300 -0.033 0.000 0.976 253 V CB 2.334 34.140 31.823 -0.028 0.000 1.038 253 V HN 0.264 nan 8.190 nan 0.000 0.446 254 E N 0.971 121.168 120.200 -0.004 0.000 2.244 254 E HA 0.274 4.609 4.350 -0.024 0.000 0.196 254 E C 0.040 176.648 176.600 0.013 0.000 0.939 254 E CA 0.650 57.053 56.400 0.005 0.000 0.884 254 E CB 0.455 30.158 29.700 0.005 0.000 0.850 254 E HN 0.773 nan 8.360 nan 0.000 0.481 255 K N 0.565 120.973 120.400 0.014 0.000 2.328 255 K HA 0.547 4.853 4.320 -0.024 0.000 0.246 255 K C -0.271 176.350 176.600 0.035 0.000 0.955 255 K CA -0.568 55.733 56.287 0.024 0.000 0.817 255 K CB 2.424 34.935 32.500 0.018 0.000 1.208 255 K HN -0.162 nan 8.250 nan 0.000 0.432 256 I N 3.103 123.711 120.570 0.062 0.000 2.316 256 I HA 0.068 4.223 4.170 -0.024 0.000 0.286 256 I C -0.190 175.986 176.117 0.100 0.000 1.107 256 I CA -0.193 61.162 61.300 0.091 0.000 1.219 256 I CB 0.272 38.376 38.000 0.173 0.000 1.455 256 I HN 0.714 nan 8.210 nan 0.000 0.498 257 D N 4.229 124.665 120.400 0.059 0.000 2.441 257 D HA 0.052 4.678 4.640 -0.024 0.000 0.210 257 D C 0.659 176.987 176.300 0.047 0.000 1.102 257 D CA -0.166 53.865 54.000 0.051 0.000 0.840 257 D CB 0.519 41.336 40.800 0.029 0.000 0.990 257 D HN 0.363 nan 8.370 nan 0.000 0.505 258 R N -0.508 120.015 120.500 0.039 0.000 2.831 258 R HA 0.429 4.754 4.340 -0.024 0.000 0.266 258 R C -0.746 175.560 176.300 0.010 0.000 1.051 258 R CA -0.983 55.131 56.100 0.024 0.000 0.943 258 R CB 0.823 31.129 30.300 0.009 0.000 1.228 258 R HN -0.116 nan 8.270 nan 0.000 0.467 259 K N 1.220 121.618 120.400 -0.003 0.000 2.484 259 K HA 0.136 4.442 4.320 -0.024 0.000 0.280 259 K C -0.129 176.449 176.600 -0.036 0.000 1.013 259 K CA -0.114 56.157 56.287 -0.026 0.000 1.029 259 K CB 0.375 32.865 32.500 -0.017 0.000 0.902 259 K HN 0.497 nan 8.250 nan 0.000 0.481 260 V N 1.667 121.544 119.914 -0.062 0.000 3.141 260 V HA 0.633 4.738 4.120 -0.024 0.000 0.312 260 V C -0.670 175.385 176.094 -0.065 0.000 1.157 260 V CA -1.115 61.150 62.300 -0.060 0.000 1.041 260 V CB 1.636 33.424 31.823 -0.058 0.000 1.071 260 V HN 0.672 nan 8.190 nan 0.000 0.441 261 I N 1.487 122.028 120.570 -0.048 0.000 2.389 261 I HA 0.481 4.637 4.170 -0.024 0.000 0.288 261 I C -0.674 175.427 176.117 -0.026 0.000 0.999 261 I CA -0.936 60.345 61.300 -0.033 0.000 1.129 261 I CB 2.012 40.007 38.000 -0.009 0.000 1.288 261 I HN 0.437 nan 8.210 nan 0.000 0.444 262 V N 6.134 126.032 119.914 -0.027 0.000 2.368 262 V HA 0.549 4.654 4.120 -0.024 0.000 0.266 262 V C 0.482 176.591 176.094 0.025 0.000 1.045 262 V CA -0.286 62.009 62.300 -0.009 0.000 0.899 262 V CB 0.917 32.723 31.823 -0.028 0.000 1.006 262 V HN 0.812 nan 8.190 nan 0.000 0.470 263 A N 5.538 128.399 122.820 0.068 0.000 2.330 263 A HA 0.926 5.232 4.320 -0.024 0.000 0.327 263 A C -0.495 177.202 177.584 0.189 0.000 1.155 263 A CA -0.559 51.557 52.037 0.131 0.000 0.803 263 A CB 1.788 20.894 19.000 0.177 0.000 1.208 263 A HN 1.198 nan 8.150 nan 0.000 0.477 264 V N -1.315 118.647 119.914 0.080 0.000 2.876 264 V HA 1.001 5.107 4.120 -0.024 0.000 0.312 264 V C -0.230 175.677 176.094 -0.313 0.000 1.085 264 V CA -0.393 61.858 62.300 -0.082 0.000 0.945 264 V CB 1.256 33.036 31.823 -0.072 0.000 1.017 264 V HN 2.035 nan 8.190 nan 0.000 0.428 265 A N 2.277 124.691 122.820 -0.676 0.000 2.488 265 A HA 1.071 5.376 4.320 -0.024 0.000 0.298 265 A C -0.419 176.758 177.584 -0.679 0.000 1.044 265 A CA -0.069 51.509 52.037 -0.765 0.000 0.693 265 A CB 1.592 19.870 19.000 -1.204 0.000 1.272 265 A HN 2.668 nan 8.150 nan 0.000 0.402 266 A N 1.437 123.921 122.820 -0.559 0.000 2.604 266 A HA 0.680 4.985 4.320 -0.024 0.000 0.295 266 A C -1.706 175.645 177.584 -0.390 0.000 1.067 266 A CA -0.452 51.327 52.037 -0.430 0.000 0.683 266 A CB 0.851 19.733 19.000 -0.198 0.000 1.281 266 A HN 0.936 nan 8.150 nan 0.000 0.407 267 W N 2.149 123.417 121.300 -0.053 0.000 2.332 267 W HA 0.473 5.119 4.660 -0.024 0.000 0.306 267 W C -0.762 175.747 176.519 -0.016 0.000 1.149 267 W CA -0.336 56.994 57.345 -0.026 0.000 1.271 267 W CB 1.636 31.086 29.460 -0.016 0.000 1.243 267 W HN 0.415 nan 8.180 nan 0.000 0.459 268 V N 5.063 125.068 119.914 0.152 0.000 2.294 268 V HA 0.502 4.608 4.120 -0.024 0.000 0.272 268 V C 0.869 177.039 176.094 0.126 0.000 1.027 268 V CA 0.506 62.868 62.300 0.103 0.000 0.823 268 V CB 0.400 32.250 31.823 0.046 0.000 1.030 268 V HN 0.944 nan 8.190 nan 0.000 0.457 269 G N 5.904 114.777 108.800 0.122 0.000 2.559 269 G HA2 -0.313 3.633 3.960 -0.024 0.000 0.282 269 G HA3 -0.313 3.633 3.960 -0.024 0.000 0.282 269 G C 0.463 175.431 174.900 0.113 0.000 1.177 269 G CA 0.730 45.889 45.100 0.098 0.000 0.960 269 G HN 0.655 nan 8.290 nan 0.000 0.540 270 N N 1.767 120.529 118.700 0.104 0.000 2.187 270 N HA 0.570 5.296 4.740 -0.024 0.000 0.212 270 N C 0.342 175.956 175.510 0.173 0.000 1.152 270 N CA 0.818 53.927 53.050 0.098 0.000 0.872 270 N CB 1.095 39.596 38.487 0.024 0.000 1.025 270 N HN 0.913 nan 8.380 nan 0.000 0.514 271 A N 0.741 123.679 122.820 0.196 0.000 2.290 271 A HA 0.499 4.805 4.320 -0.024 0.000 0.310 271 A C -0.059 177.630 177.584 0.174 0.000 1.202 271 A CA -0.533 51.623 52.037 0.198 0.000 0.837 271 A CB 0.543 19.668 19.000 0.208 0.000 1.139 271 A HN 0.231 nan 8.150 nan 0.000 0.509 272 R N 2.489 123.048 120.500 0.098 0.000 2.202 272 R HA 0.495 4.820 4.340 -0.024 0.000 0.334 272 R C -1.532 174.676 176.300 -0.153 0.000 1.036 272 R CA -0.370 55.605 56.100 -0.208 0.000 0.878 272 R CB 0.167 30.299 30.300 -0.281 0.000 1.067 272 R HN 0.536 nan 8.270 nan 0.000 0.457 273 L N 6.626 127.727 121.223 -0.202 0.000 2.329 273 L HA 0.549 4.875 4.340 -0.024 0.000 0.279 273 L C -0.066 176.694 176.870 -0.182 0.000 1.014 273 L CA -0.661 54.102 54.840 -0.128 0.000 0.814 273 L CB 1.682 43.692 42.059 -0.081 0.000 1.257 273 L HN 0.595 nan 8.230 nan 0.000 0.424 274 I N -1.537 118.967 120.570 -0.109 0.000 2.846 274 I HA 0.881 5.036 4.170 -0.024 0.000 0.307 274 I C -1.154 174.942 176.117 -0.035 0.000 1.053 274 I CA -0.546 60.694 61.300 -0.099 0.000 1.050 274 I CB 2.512 40.485 38.000 -0.045 0.000 1.239 274 I HN 0.432 nan 8.210 nan 0.000 0.439 275 D N 1.706 122.095 120.400 -0.018 0.000 2.653 275 D HA 0.451 5.077 4.640 -0.024 0.000 0.258 275 D C -2.033 174.286 176.300 0.031 0.000 1.252 275 D CA -0.220 53.790 54.000 0.017 0.000 0.777 275 D CB 2.403 43.216 40.800 0.022 0.000 1.339 275 D HN 1.021 nan 8.370 nan 0.000 0.422 276 N N -0.538 118.186 118.700 0.040 0.000 3.322 276 N HA 0.402 5.128 4.740 -0.024 0.000 0.233 276 N C -1.867 173.656 175.510 0.022 0.000 1.399 276 N CA -0.532 52.538 53.050 0.033 0.000 0.894 276 N CB 2.171 40.686 38.487 0.046 0.000 1.440 276 N HN 0.321 nan 8.380 nan 0.000 0.503 277 T N 0.260 114.814 114.554 -0.001 0.000 2.894 277 T HA 0.586 4.922 4.350 -0.024 0.000 0.309 277 T C -1.323 173.350 174.700 -0.044 0.000 1.208 277 T CA -0.595 61.494 62.100 -0.019 0.000 1.016 277 T CB 1.167 70.015 68.868 -0.033 0.000 1.192 277 T HN 0.435 nan 8.240 nan 0.000 0.491 278 I N 4.014 124.550 120.570 -0.057 0.000 2.412 278 I HA 0.514 4.669 4.170 -0.024 0.000 0.296 278 I C -0.562 175.469 176.117 -0.144 0.000 0.987 278 I CA -0.806 60.445 61.300 -0.080 0.000 1.180 278 I CB 1.484 39.453 38.000 -0.052 0.000 1.340 278 I HN 0.387 nan 8.210 nan 0.000 0.455 279 L N 4.867 125.960 121.223 -0.216 0.000 2.354 279 L HA 0.846 5.171 4.340 -0.024 0.000 0.269 279 L C 0.438 177.110 176.870 -0.329 0.000 1.005 279 L CA -0.646 53.944 54.840 -0.418 0.000 0.819 279 L CB 1.794 43.430 42.059 -0.705 0.000 1.311 279 L HN 0.860 nan 8.230 nan 0.000 0.423 280 G N 0.000 108.614 108.800 -0.309 0.000 5.446 280 G HA2 0.000 3.946 3.960 -0.024 0.000 0.244 280 G HA3 0.000 3.946 3.960 -0.024 0.000 0.244 280 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 280 G HN 0.000 nan 8.290 nan 0.000 0.925