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 3gp9_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DNCDFMVSGP IISIVYEGTD AISKIRRLQG NILTPGTIRG DATA SEQUENCE DLANDIRENL IHASDSEDSA VDEISIWFPE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.910 176.870 0.066 0.000 1.165 1 L CA 0.000 54.878 54.840 0.064 0.000 0.813 1 L CB 0.000 42.089 42.059 0.050 0.000 0.961 2 Q N 3.093 122.946 119.800 0.087 0.000 2.495 2 Q HA 0.711 5.051 4.340 -0.000 0.000 0.287 2 Q C -1.267 174.777 176.000 0.074 0.000 1.078 2 Q CA -1.108 54.736 55.803 0.069 0.000 0.793 2 Q CB 3.169 31.941 28.738 0.058 0.000 1.459 2 Q HN 0.513 nan 8.270 nan 0.000 0.422 3 R N 0.028 120.559 120.500 0.052 0.000 2.740 3 R HA 0.693 5.033 4.340 -0.000 0.000 0.282 3 R C -0.923 175.401 176.300 0.041 0.000 0.969 3 R CA -0.486 55.643 56.100 0.049 0.000 0.918 3 R CB 2.328 32.647 30.300 0.031 0.000 1.175 3 R HN 0.479 nan 8.270 nan 0.000 0.464 4 T N 1.440 116.021 114.554 0.045 0.000 2.896 4 T HA 0.489 4.839 4.350 -0.000 0.000 0.297 4 T C -1.678 173.080 174.700 0.095 0.000 1.108 4 T CA -0.678 61.452 62.100 0.050 0.000 1.004 4 T CB 1.409 70.270 68.868 -0.011 0.000 1.159 4 T HN 0.358 nan 8.240 nan 0.000 0.499 5 L N 3.806 125.111 121.223 0.136 0.000 2.295 5 L HA 0.834 5.174 4.340 -0.000 0.000 0.285 5 L C -1.169 175.820 176.870 0.197 0.000 1.035 5 L CA -0.372 54.586 54.840 0.196 0.000 0.806 5 L CB 1.289 43.529 42.059 0.303 0.000 1.214 5 L HN 0.446 nan 8.230 nan 0.000 0.426 6 V N 6.159 126.180 119.914 0.178 0.000 2.555 6 V HA 0.458 4.578 4.120 -0.000 0.000 0.302 6 V C -0.212 175.927 176.094 0.076 0.000 1.038 6 V CA -0.591 61.809 62.300 0.168 0.000 0.887 6 V CB 1.837 33.820 31.823 0.266 0.000 0.991 6 V HN 0.590 nan 8.190 nan 0.000 0.434 7 L N 5.524 126.787 121.223 0.068 0.000 2.307 7 L HA 0.600 4.939 4.340 -0.000 0.000 0.284 7 L C -0.539 176.345 176.870 0.024 0.000 1.023 7 L CA -0.501 54.282 54.840 -0.095 0.000 0.810 7 L CB 1.856 43.754 42.059 -0.269 0.000 1.231 7 L HN 0.462 nan 8.230 nan 0.000 0.423 8 I N 3.601 124.195 120.570 0.040 0.000 2.315 8 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 8 I C 0.228 176.428 176.117 0.138 0.000 1.006 8 I CA -0.464 60.888 61.300 0.087 0.000 1.265 8 I CB 1.009 39.054 38.000 0.075 0.000 1.387 8 I HN 0.575 nan 8.210 nan 0.000 0.475 9 K N 7.089 127.561 120.400 0.121 0.000 2.098 9 K HA 0.312 4.632 4.320 -0.000 0.000 0.244 9 K C -1.729 174.972 176.600 0.168 0.000 1.014 9 K CA -1.472 54.864 56.287 0.082 0.000 0.917 9 K CB 0.556 33.132 32.500 0.126 0.000 1.072 9 K HN 0.191 nan 8.250 nan 0.000 0.477 10 P HA -0.200 nan 4.420 nan 0.000 0.219 10 P C 0.414 177.848 177.300 0.224 0.000 1.146 10 P CA 1.292 64.418 63.100 0.045 0.000 0.808 10 P CB 0.070 31.606 31.700 -0.273 0.000 0.779 11 D N -0.311 120.263 120.400 0.291 0.000 2.219 11 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 11 D C 1.742 178.148 176.300 0.178 0.000 0.970 11 D CA 1.246 55.416 54.000 0.283 0.000 0.851 11 D CB -1.030 39.959 40.800 0.315 0.000 0.943 11 D HN 0.108 nan 8.370 nan 0.000 0.488 12 A N 0.099 123.007 122.820 0.146 0.000 1.930 12 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 12 A C 2.012 179.560 177.584 -0.061 0.000 1.175 12 A CA 0.752 52.791 52.037 0.004 0.000 0.627 12 A CB -0.987 17.961 19.000 -0.086 0.000 0.815 12 A HN 0.185 nan 8.150 nan 0.000 0.443 13 F N -0.161 119.828 119.950 0.065 0.000 2.146 13 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 13 F C 2.482 178.318 175.800 0.060 0.000 1.096 13 F CA 1.526 59.568 58.000 0.070 0.000 1.275 13 F CB -0.121 38.928 39.000 0.080 0.000 1.008 13 F HN 0.220 nan 8.300 nan 0.000 0.480 14 E N 0.808 121.150 120.200 0.237 0.000 2.110 14 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 14 E C 1.778 178.438 176.600 0.100 0.000 0.988 14 E CA 1.054 57.546 56.400 0.153 0.000 0.804 14 E CB -0.017 29.767 29.700 0.141 0.000 0.745 14 E HN 0.384 nan 8.360 nan 0.000 0.458 15 R N -0.438 120.110 120.500 0.081 0.000 2.334 15 R HA 0.147 4.487 4.340 -0.000 0.000 0.216 15 R C 0.299 176.613 176.300 0.022 0.000 0.905 15 R CA 0.382 56.510 56.100 0.046 0.000 1.064 15 R CB 0.408 30.731 30.300 0.039 0.000 1.046 15 R HN -0.088 nan 8.270 nan 0.000 0.508 16 S N 0.657 116.367 115.700 0.017 0.000 3.682 16 S HA -0.125 4.345 4.470 -0.000 0.000 0.354 16 S C 0.356 174.931 174.600 -0.041 0.000 1.034 16 S CA 0.427 58.620 58.200 -0.011 0.000 1.084 16 S CB -1.302 61.903 63.200 0.008 0.000 0.903 16 S HN 0.394 nan 8.310 nan 0.000 0.470 17 L N -0.537 120.643 121.223 -0.071 0.000 2.857 17 L HA 0.184 4.524 4.340 -0.000 0.000 0.249 17 L C 1.825 178.629 176.870 -0.111 0.000 1.172 17 L CA -0.091 54.709 54.840 -0.067 0.000 0.980 17 L CB 0.270 42.307 42.059 -0.038 0.000 1.299 17 L HN 0.314 nan 8.230 nan 0.000 0.535 18 V N 0.665 120.460 119.914 -0.198 0.000 2.255 18 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 18 V C 2.734 178.758 176.094 -0.116 0.000 1.051 18 V CA 2.271 64.418 62.300 -0.255 0.000 1.018 18 V CB -0.672 30.880 31.823 -0.453 0.000 0.641 18 V HN 0.563 nan 8.190 nan 0.000 0.445 19 A N -0.059 122.712 122.820 -0.081 0.000 1.930 19 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 19 A C 2.190 179.762 177.584 -0.020 0.000 1.175 19 A CA 1.923 53.940 52.037 -0.034 0.000 0.627 19 A CB -0.515 18.470 19.000 -0.025 0.000 0.815 19 A HN 0.595 nan 8.150 nan 0.000 0.443 20 E N 0.436 120.619 120.200 -0.029 0.000 2.085 20 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 20 E C 1.631 178.223 176.600 -0.014 0.000 0.994 20 E CA 1.701 58.090 56.400 -0.018 0.000 0.801 20 E CB -0.410 29.278 29.700 -0.020 0.000 0.743 20 E HN 0.642 nan 8.360 nan 0.000 0.453 21 I N -0.166 120.392 120.570 -0.020 0.000 2.163 21 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 21 I C 2.548 178.669 176.117 0.007 0.000 1.081 21 I CA 1.296 62.590 61.300 -0.011 0.000 1.353 21 I CB -0.273 37.719 38.000 -0.013 0.000 1.054 21 I HN 0.188 nan 8.210 nan 0.000 0.407 22 M N 0.249 119.867 119.600 0.031 0.000 2.149 22 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 22 M C 2.334 178.668 176.300 0.056 0.000 1.064 22 M CA 1.942 57.293 55.300 0.086 0.000 1.102 22 M CB -0.864 31.801 32.600 0.107 0.000 1.369 22 M HN 0.402 nan 8.290 nan 0.000 0.408 23 G N 0.188 109.004 108.800 0.027 0.000 2.422 23 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 23 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 23 G C 1.643 176.548 174.900 0.007 0.000 1.146 23 G CA 0.521 45.633 45.100 0.019 0.000 0.769 23 G HN 0.388 nan 8.290 nan 0.000 0.547 24 R N -0.211 120.287 120.500 -0.004 0.000 2.096 24 R HA 0.086 4.426 4.340 -0.000 0.000 0.235 24 R C 2.516 178.805 176.300 -0.018 0.000 1.127 24 R CA 1.000 57.093 56.100 -0.011 0.000 0.968 24 R CB -0.295 29.995 30.300 -0.017 0.000 0.861 24 R HN 0.395 nan 8.270 nan 0.000 0.440 25 I N 0.215 120.751 120.570 -0.056 0.000 2.286 25 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 25 I C 2.467 178.572 176.117 -0.021 0.000 1.104 25 I CA 1.103 62.329 61.300 -0.124 0.000 1.397 25 I CB -0.295 37.438 38.000 -0.447 0.000 1.072 25 I HN 0.239 nan 8.210 nan 0.000 0.417 26 E N 1.426 121.633 120.200 0.012 0.000 2.085 26 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 26 E C 2.010 178.622 176.600 0.020 0.000 0.994 26 E CA 1.141 57.573 56.400 0.054 0.000 0.801 26 E CB 0.201 29.941 29.700 0.067 0.000 0.743 26 E HN 0.223 nan 8.360 nan 0.000 0.453 27 K N 0.473 120.878 120.400 0.008 0.000 2.283 27 K HA -0.130 4.190 4.320 -0.000 0.000 0.202 27 K C 1.828 178.413 176.600 -0.026 0.000 1.048 27 K CA 0.798 57.081 56.287 -0.008 0.000 0.948 27 K CB -0.026 32.471 32.500 -0.005 0.000 0.742 27 K HN -0.026 nan 8.250 nan 0.000 0.458 28 K N 1.069 121.461 120.400 -0.013 0.000 2.444 28 K HA 0.025 4.345 4.320 -0.000 0.000 0.193 28 K C 0.130 176.575 176.600 -0.259 0.000 1.024 28 K CA 0.252 56.508 56.287 -0.052 0.000 1.077 28 K CB -0.155 32.409 32.500 0.107 0.000 0.833 28 K HN 0.174 nan 8.250 nan 0.000 0.517 29 N N -0.862 117.721 118.700 -0.195 0.000 2.882 29 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 29 N C -1.205 174.092 175.510 -0.356 0.000 1.079 29 N CA -0.071 52.828 53.050 -0.252 0.000 0.800 29 N CB -1.027 37.295 38.487 -0.275 0.000 1.124 29 N HN 0.070 nan 8.380 nan 0.000 0.557 30 F N 1.320 121.252 119.950 -0.031 0.000 2.385 30 F HA 0.428 4.955 4.527 -0.000 0.000 0.336 30 F C 0.891 176.757 175.800 0.110 0.000 1.100 30 F CA -0.107 57.894 58.000 0.001 0.000 1.116 30 F CB 0.896 39.827 39.000 -0.115 0.000 1.166 30 F HN -0.251 nan 8.300 nan 0.000 0.511 31 K N 3.657 124.272 120.400 0.358 0.000 2.207 31 K HA 0.477 4.797 4.320 -0.000 0.000 0.255 31 K C -0.608 176.156 176.600 0.272 0.000 0.941 31 K CA -0.611 55.831 56.287 0.258 0.000 0.825 31 K CB 2.294 34.874 32.500 0.132 0.000 1.119 31 K HN 0.550 nan 8.250 nan 0.000 0.430 32 I N 2.204 122.860 120.570 0.142 0.000 2.533 32 I HA -0.055 4.115 4.170 -0.000 0.000 0.284 32 I C 1.318 177.393 176.117 -0.069 0.000 1.109 32 I CA -0.068 61.183 61.300 -0.081 0.000 1.412 32 I CB 0.668 38.604 38.000 -0.108 0.000 1.396 32 I HN 0.280 nan 8.210 nan 0.000 0.543 33 V N 4.208 124.043 119.914 -0.132 0.000 3.212 33 V HA 0.129 4.249 4.120 -0.000 0.000 0.244 33 V C 0.527 176.514 176.094 -0.178 0.000 1.151 33 V CA 0.900 63.130 62.300 -0.117 0.000 1.119 33 V CB 0.628 32.391 31.823 -0.101 0.000 0.838 33 V HN 0.778 nan 8.190 nan 0.000 0.470 34 S N -0.116 115.410 115.700 -0.290 0.000 2.550 34 S HA 0.764 5.234 4.470 -0.000 0.000 0.270 34 S C -0.889 173.580 174.600 -0.218 0.000 1.145 34 S CA -0.386 57.610 58.200 -0.341 0.000 0.852 34 S CB 2.656 65.353 63.200 -0.840 0.000 1.119 34 S HN 0.256 nan 8.310 nan 0.000 0.465 35 M N 2.199 121.849 119.600 0.083 0.000 2.325 35 M HA 0.474 4.954 4.480 -0.000 0.000 0.285 35 M C -2.430 174.040 176.300 0.284 0.000 1.119 35 M CA -0.274 55.159 55.300 0.221 0.000 0.959 35 M CB 1.598 34.234 32.600 0.059 0.000 1.737 35 M HN 0.594 nan 8.290 nan 0.000 0.486 36 K N 3.367 123.927 120.400 0.266 0.000 2.378 36 K HA 0.529 4.849 4.320 -0.000 0.000 0.252 36 K C -1.834 174.732 176.600 -0.055 0.000 0.931 36 K CA -0.606 55.661 56.287 -0.032 0.000 0.794 36 K CB 2.826 35.141 32.500 -0.309 0.000 1.181 36 K HN 0.583 nan 8.250 nan 0.000 0.425 37 F N 2.390 122.168 119.950 -0.287 0.000 2.415 37 F HA 0.453 4.980 4.527 -0.000 0.000 0.348 37 F C -1.431 174.158 175.800 -0.352 0.000 1.119 37 F CA -0.585 57.313 58.000 -0.170 0.000 1.069 37 F CB 0.718 39.678 39.000 -0.067 0.000 1.124 37 F HN 0.460 nan 8.300 nan 0.000 0.472 38 W N 5.450 126.229 121.300 -0.867 0.000 2.362 38 W HA 0.336 4.996 4.660 -0.000 0.000 0.316 38 W C 1.087 176.998 176.519 -1.015 0.000 1.024 38 W CA -0.609 56.339 57.345 -0.662 0.000 1.270 38 W CB 1.503 30.754 29.460 -0.350 0.000 1.273 38 W HN 0.645 nan 8.180 nan 0.000 0.424 39 S N 1.421 116.813 115.700 -0.512 0.000 2.383 39 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 39 S C 0.600 175.051 174.600 -0.248 0.000 1.030 39 S CA 1.004 59.004 58.200 -0.333 0.000 1.002 39 S CB 0.065 63.252 63.200 -0.023 0.000 0.829 39 S HN 0.485 nan 8.310 nan 0.000 0.467 40 K N 0.390 120.712 120.400 -0.130 0.000 2.616 40 K HA 0.565 4.885 4.320 -0.000 0.000 0.255 40 K C -1.239 175.349 176.600 -0.020 0.000 0.995 40 K CA -0.404 55.822 56.287 -0.103 0.000 0.860 40 K CB 1.562 34.017 32.500 -0.075 0.000 1.264 40 K HN 0.216 nan 8.250 nan 0.000 0.451 41 A N 4.895 127.658 122.820 -0.094 0.000 2.477 41 A HA 0.367 4.686 4.320 -0.000 0.000 0.246 41 A C -2.281 175.210 177.584 -0.155 0.000 1.078 41 A CA -0.988 50.939 52.037 -0.182 0.000 0.770 41 A CB -0.370 18.447 19.000 -0.305 0.000 1.011 41 A HN 0.510 nan 8.150 nan 0.000 0.494 42 P HA 0.072 nan 4.420 nan 0.000 0.265 42 P C 0.819 178.013 177.300 -0.175 0.000 1.193 42 P CA -0.111 62.909 63.100 -0.133 0.000 0.765 42 P CB 0.473 32.098 31.700 -0.125 0.000 0.823 43 R N 3.862 124.291 120.500 -0.118 0.000 2.096 43 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 43 R C 1.867 178.100 176.300 -0.111 0.000 1.127 43 R CA 1.732 57.767 56.100 -0.108 0.000 0.968 43 R CB -0.326 29.929 30.300 -0.075 0.000 0.861 43 R HN 0.583 nan 8.270 nan 0.000 0.440 44 N N 0.608 119.238 118.700 -0.117 0.000 2.166 44 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 44 N C 1.641 177.040 175.510 -0.185 0.000 1.019 44 N CA 1.123 54.107 53.050 -0.111 0.000 0.856 44 N CB -0.384 38.044 38.487 -0.097 0.000 0.993 44 N HN 0.141 nan 8.380 nan 0.000 0.426 45 L N 1.129 122.156 121.223 -0.326 0.000 2.046 45 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 45 L C 2.502 179.108 176.870 -0.440 0.000 1.077 45 L CA 0.928 55.414 54.840 -0.590 0.000 0.747 45 L CB -0.802 40.629 42.059 -1.047 0.000 0.896 45 L HN 0.133 nan 8.230 nan 0.000 0.432 46 I N -0.436 119.998 120.570 -0.226 0.000 2.226 46 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 46 I C 2.416 178.621 176.117 0.146 0.000 1.100 46 I CA 1.248 62.564 61.300 0.027 0.000 1.374 46 I CB -1.002 37.003 38.000 0.007 0.000 1.057 46 I HN 0.414 nan 8.210 nan 0.000 0.413 47 E N 0.161 120.405 120.200 0.073 0.000 2.106 47 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 47 E C 2.174 178.923 176.600 0.248 0.000 0.984 47 E CA 0.803 57.342 56.400 0.232 0.000 0.806 47 E CB -0.069 29.763 29.700 0.220 0.000 0.750 47 E HN 0.567 nan 8.360 nan 0.000 0.458 48 Q N -0.190 119.649 119.800 0.065 0.000 2.050 48 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 48 Q C 2.108 178.118 176.000 0.017 0.000 0.980 48 Q CA 1.527 57.332 55.803 0.003 0.000 0.840 48 Q CB -0.242 28.423 28.738 -0.121 0.000 0.898 48 Q HN 0.403 nan 8.270 nan 0.000 0.424 49 H N -0.665 118.338 119.070 -0.112 0.000 2.352 49 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 49 H C 0.491 175.679 175.328 -0.234 0.000 1.097 49 H CA 1.627 57.560 56.048 -0.191 0.000 1.311 49 H CB 0.078 29.720 29.762 -0.201 0.000 1.377 49 H HN 0.233 nan 8.280 nan 0.000 0.504 50 Y N 0.841 121.304 120.300 0.272 0.000 2.625 50 Y HA 0.091 4.641 4.550 -0.000 0.000 0.285 50 Y C 1.760 177.940 175.900 0.466 0.000 1.168 50 Y CA -0.291 58.031 58.100 0.370 0.000 1.250 50 Y CB 0.195 38.836 38.460 0.301 0.000 1.130 50 Y HN 0.319 nan 8.280 nan 0.000 0.526 51 K N -0.374 120.219 120.400 0.321 0.000 2.211 51 K HA -0.254 4.066 4.320 -0.000 0.000 0.204 51 K C 1.374 178.019 176.600 0.074 0.000 1.047 51 K CA 1.932 58.308 56.287 0.149 0.000 0.935 51 K CB -0.002 32.525 32.500 0.045 0.000 0.728 51 K HN 0.141 nan 8.250 nan 0.000 0.452 52 E N 0.911 121.187 120.200 0.127 0.000 2.268 52 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 52 E C 0.900 177.432 176.600 -0.115 0.000 0.995 52 E CA 0.964 57.344 56.400 -0.033 0.000 0.836 52 E CB 0.026 29.666 29.700 -0.100 0.000 0.763 52 E HN 0.531 nan 8.360 nan 0.000 0.491 53 H N -1.550 117.591 119.070 0.118 0.000 2.520 53 H HA 0.170 4.726 4.556 -0.000 0.000 0.284 53 H C 1.598 176.824 175.328 -0.171 0.000 1.037 53 H CA 0.656 56.758 56.048 0.091 0.000 1.168 53 H CB 0.489 30.463 29.762 0.354 0.000 1.497 53 H HN 0.151 nan 8.280 nan 0.000 0.547 54 S N 0.669 116.149 115.700 -0.366 0.000 2.442 54 S HA -0.146 4.324 4.470 -0.000 0.000 0.236 54 S C 1.468 175.707 174.600 -0.603 0.000 1.007 54 S CA 1.056 58.625 58.200 -1.051 0.000 0.965 54 S CB -0.039 62.691 63.200 -0.783 0.000 0.773 54 S HN 0.424 nan 8.310 nan 0.000 0.504 55 E N 0.531 120.542 120.200 -0.315 0.000 2.472 55 E HA 0.148 4.498 4.350 -0.000 0.000 0.196 55 E C 0.181 176.680 176.600 -0.169 0.000 1.033 55 E CA -0.127 56.151 56.400 -0.203 0.000 0.886 55 E CB 0.194 29.807 29.700 -0.145 0.000 0.944 55 E HN 0.502 nan 8.360 nan 0.000 0.492 56 Q N 0.266 119.932 119.800 -0.223 0.000 2.368 56 Q HA 0.077 4.417 4.340 -0.000 0.000 0.237 56 Q C 1.283 177.116 176.000 -0.277 0.000 0.987 56 Q CA 0.162 55.776 55.803 -0.314 0.000 0.896 56 Q CB 1.247 29.577 28.738 -0.681 0.000 1.241 56 Q HN 0.141 nan 8.270 nan 0.000 0.485 57 S N 0.463 116.050 115.700 -0.188 0.000 2.423 57 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 57 S C 1.494 176.097 174.600 0.005 0.000 1.014 57 S CA 1.402 59.576 58.200 -0.044 0.000 0.965 57 S CB -0.494 62.725 63.200 0.033 0.000 0.785 57 S HN 0.684 nan 8.310 nan 0.000 0.495 58 Y N -0.632 119.725 120.300 0.094 0.000 2.490 58 Y HA 0.430 4.980 4.550 -0.000 0.000 0.281 58 Y C 1.610 177.548 175.900 0.063 0.000 1.174 58 Y CA -1.316 56.817 58.100 0.054 0.000 1.295 58 Y CB -0.943 37.530 38.460 0.021 0.000 1.062 58 Y HN 0.199 nan 8.280 nan 0.000 0.522 59 F N 2.318 122.152 119.950 -0.192 0.000 2.043 59 F HA -0.298 4.228 4.527 -0.000 0.000 0.297 59 F C 1.902 177.699 175.800 -0.004 0.000 1.121 59 F CA 2.234 60.182 58.000 -0.087 0.000 1.199 59 F CB -0.298 38.637 39.000 -0.108 0.000 0.968 59 F HN 0.058 nan 8.300 nan 0.000 0.478 60 N N 0.679 119.356 118.700 -0.039 0.000 2.120 60 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 60 N C 1.416 176.853 175.510 -0.122 0.000 1.024 60 N CA 1.667 54.638 53.050 -0.133 0.000 0.852 60 N CB -0.738 37.761 38.487 0.019 0.000 1.003 60 N HN 0.379 nan 8.380 nan 0.000 0.424 61 D N 0.442 120.823 120.400 -0.031 0.000 2.144 61 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 61 D C 1.617 177.907 176.300 -0.018 0.000 0.984 61 D CA 0.568 54.564 54.000 -0.007 0.000 0.834 61 D CB -0.477 40.342 40.800 0.031 0.000 0.955 61 D HN 0.372 nan 8.370 nan 0.000 0.465 62 N N 0.321 118.993 118.700 -0.046 0.000 2.142 62 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 62 N C 1.638 177.045 175.510 -0.172 0.000 1.023 62 N CA 0.960 53.953 53.050 -0.095 0.000 0.852 62 N CB -0.054 38.325 38.487 -0.179 0.000 0.998 62 N HN 0.128 nan 8.380 nan 0.000 0.424 63 C N 1.000 120.110 119.300 -0.317 0.000 2.425 63 C HA -0.053 4.407 4.460 -0.000 0.000 0.277 63 C C 2.217 177.107 174.990 -0.167 0.000 1.280 63 C CA 0.319 59.159 59.018 -0.297 0.000 1.744 63 C CB -1.034 26.448 27.740 -0.430 0.000 1.989 63 C HN 0.498 nan 8.230 nan 0.000 0.491 64 D N 0.125 120.458 120.400 -0.111 0.000 2.117 64 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 64 D C 1.746 178.036 176.300 -0.016 0.000 0.987 64 D CA 1.127 55.094 54.000 -0.055 0.000 0.829 64 D CB -0.588 40.198 40.800 -0.022 0.000 0.961 64 D HN 0.596 nan 8.370 nan 0.000 0.460 65 F N 0.901 120.785 119.950 -0.109 0.000 2.126 65 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 65 F C 2.096 177.845 175.800 -0.085 0.000 1.096 65 F CA 1.139 59.086 58.000 -0.089 0.000 1.255 65 F CB -0.042 38.899 39.000 -0.097 0.000 0.997 65 F HN -0.191 nan 8.300 nan 0.000 0.479 66 M N 0.823 120.165 119.600 -0.430 0.000 2.460 66 M HA -0.023 4.457 4.480 -0.000 0.000 0.263 66 M C 1.683 177.768 176.300 -0.358 0.000 1.071 66 M CA 1.026 56.022 55.300 -0.507 0.000 1.096 66 M CB -1.023 31.440 32.600 -0.228 0.000 1.408 66 M HN 0.307 nan 8.290 nan 0.000 0.463 67 V N -2.586 117.173 119.914 -0.259 0.000 3.376 67 V HA 0.187 4.307 4.120 -0.000 0.000 0.313 67 V C 1.548 177.540 176.094 -0.170 0.000 1.393 67 V CA 0.595 62.778 62.300 -0.195 0.000 1.125 67 V CB -0.890 30.852 31.823 -0.136 0.000 1.037 67 V HN 0.387 nan 8.190 nan 0.000 0.440 68 S N -0.378 115.202 115.700 -0.199 0.000 2.562 68 S HA 0.569 5.039 4.470 -0.000 0.000 0.221 68 S C 0.902 175.435 174.600 -0.112 0.000 0.975 68 S CA 0.558 58.691 58.200 -0.112 0.000 0.918 68 S CB 0.109 63.287 63.200 -0.037 0.000 0.772 68 S HN 1.269 nan 8.310 nan 0.000 0.531 69 G N 0.489 109.181 108.800 -0.180 0.000 2.554 69 G HA2 0.556 4.516 3.960 -0.000 0.000 0.306 69 G HA3 0.556 4.516 3.960 -0.000 0.000 0.306 69 G C -3.595 171.124 174.900 -0.302 0.000 1.320 69 G CA -1.157 43.836 45.100 -0.179 0.000 0.800 69 G HN 0.092 nan 8.290 nan 0.000 0.481 70 P HA 0.546 nan 4.420 nan 0.000 0.274 70 P C -0.385 176.500 177.300 -0.692 0.000 1.246 70 P CA -0.296 62.340 63.100 -0.772 0.000 0.795 70 P CB 0.876 31.831 31.700 -1.241 0.000 1.006 71 I N -2.714 117.540 120.570 -0.527 0.000 2.969 71 I HA 0.617 4.787 4.170 -0.000 0.000 0.307 71 I C -1.187 174.940 176.117 0.017 0.000 1.149 71 I CA -1.274 59.939 61.300 -0.145 0.000 1.008 71 I CB 2.230 40.092 38.000 -0.229 0.000 1.232 71 I HN 0.073 nan 8.210 nan 0.000 0.435 72 I N 3.236 123.950 120.570 0.241 0.000 2.433 72 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 72 I C -0.135 176.028 176.117 0.077 0.000 1.001 72 I CA -0.488 60.965 61.300 0.255 0.000 1.119 72 I CB 2.218 40.431 38.000 0.354 0.000 1.289 72 I HN 0.784 nan 8.210 nan 0.000 0.438 73 S N 7.091 122.851 115.700 0.100 0.000 2.451 73 S HA 0.804 5.274 4.470 -0.000 0.000 0.301 73 S C -0.696 174.052 174.600 0.246 0.000 1.116 73 S CA -0.650 57.537 58.200 -0.023 0.000 1.093 73 S CB 1.266 64.316 63.200 -0.251 0.000 1.017 73 S HN 0.456 nan 8.310 nan 0.000 0.482 74 I N 2.271 122.926 120.570 0.142 0.000 2.582 74 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 74 I C -1.024 175.021 176.117 -0.119 0.000 1.066 74 I CA -1.228 60.048 61.300 -0.040 0.000 1.053 74 I CB 2.401 40.203 38.000 -0.330 0.000 1.241 74 I HN 0.397 nan 8.210 nan 0.000 0.421 75 V N 6.016 125.739 119.914 -0.319 0.000 2.370 75 V HA 0.334 4.454 4.120 -0.000 0.000 0.279 75 V C -0.730 175.195 176.094 -0.281 0.000 1.029 75 V CA -0.437 61.702 62.300 -0.268 0.000 0.870 75 V CB 0.727 32.316 31.823 -0.391 0.000 0.984 75 V HN 0.439 nan 8.190 nan 0.000 0.451 76 Y N 2.804 123.080 120.300 -0.041 0.000 2.420 76 Y HA 0.567 5.117 4.550 -0.000 0.000 0.334 76 Y C 0.389 176.296 175.900 0.012 0.000 1.094 76 Y CA -0.437 57.656 58.100 -0.011 0.000 1.126 76 Y CB 1.814 40.244 38.460 -0.050 0.000 1.217 76 Y HN 0.626 nan 8.280 nan 0.000 0.462 77 E N 1.401 121.768 120.200 0.277 0.000 2.248 77 E HA 0.723 5.073 4.350 -0.000 0.000 0.267 77 E C -0.867 175.945 176.600 0.352 0.000 0.877 77 E CA -0.677 55.855 56.400 0.221 0.000 0.759 77 E CB 1.940 31.713 29.700 0.122 0.000 1.182 77 E HN 0.861 nan 8.360 nan 0.000 0.418 78 G N 1.320 110.326 108.800 0.344 0.000 2.328 78 G HA2 0.126 4.086 3.960 -0.000 0.000 0.295 78 G HA3 0.126 4.086 3.960 -0.000 0.000 0.295 78 G C -1.056 174.024 174.900 0.299 0.000 1.413 78 G CA -0.784 44.519 45.100 0.338 0.000 0.817 78 G HN 0.397 nan 8.290 nan 0.000 0.546 79 T N 1.075 115.722 114.554 0.154 0.000 2.871 79 T HA 0.333 4.683 4.350 -0.000 0.000 0.296 79 T C 0.680 175.517 174.700 0.229 0.000 0.998 79 T CA 1.743 63.920 62.100 0.128 0.000 1.162 79 T CB 0.620 69.508 68.868 0.035 0.000 0.947 79 T HN 1.071 nan 8.240 nan 0.000 0.536 80 D N 1.466 121.960 120.400 0.157 0.000 2.837 80 D HA -0.250 4.390 4.640 -0.000 0.000 0.230 80 D C 1.212 177.592 176.300 0.133 0.000 1.152 80 D CA 0.831 54.908 54.000 0.129 0.000 0.736 80 D CB -1.054 39.814 40.800 0.113 0.000 1.084 80 D HN 0.700 nan 8.370 nan 0.000 0.429 81 A N -0.290 122.609 122.820 0.132 0.000 1.940 81 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 81 A C 2.440 179.884 177.584 -0.234 0.000 1.176 81 A CA 1.583 53.535 52.037 -0.142 0.000 0.631 81 A CB -0.427 18.521 19.000 -0.088 0.000 0.814 81 A HN 0.549 nan 8.150 nan 0.000 0.446 82 I N -1.019 119.498 120.570 -0.089 0.000 2.113 82 I HA -0.228 3.942 4.170 -0.000 0.000 0.238 82 I C 2.874 178.941 176.117 -0.084 0.000 1.070 82 I CA 1.670 62.923 61.300 -0.079 0.000 1.332 82 I CB -0.430 37.555 38.000 -0.025 0.000 1.044 82 I HN 0.422 nan 8.210 nan 0.000 0.402 83 S N 0.602 116.276 115.700 -0.043 0.000 2.356 83 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 83 S C 2.135 176.709 174.600 -0.042 0.000 1.032 83 S CA 1.278 59.461 58.200 -0.029 0.000 1.005 83 S CB -0.081 63.120 63.200 0.001 0.000 0.867 83 S HN 0.218 nan 8.310 nan 0.000 0.449 84 K N 0.841 121.220 120.400 -0.035 0.000 2.057 84 K HA 0.047 4.367 4.320 -0.000 0.000 0.207 84 K C 2.063 178.593 176.600 -0.116 0.000 1.049 84 K CA 1.219 57.505 56.287 -0.002 0.000 0.931 84 K CB -0.580 32.041 32.500 0.201 0.000 0.714 84 K HN 0.496 nan 8.250 nan 0.000 0.440 85 I N 0.545 120.933 120.570 -0.302 0.000 2.353 85 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 85 I C 2.565 178.572 176.117 -0.183 0.000 1.119 85 I CA 0.517 61.619 61.300 -0.330 0.000 1.417 85 I CB -0.116 37.586 38.000 -0.497 0.000 1.078 85 I HN 0.067 nan 8.210 nan 0.000 0.421 86 R N 1.114 121.527 120.500 -0.144 0.000 2.091 86 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 86 R C 2.330 178.592 176.300 -0.063 0.000 1.136 86 R CA 1.518 57.560 56.100 -0.097 0.000 0.959 86 R CB -0.459 29.797 30.300 -0.072 0.000 0.856 86 R HN 0.383 nan 8.270 nan 0.000 0.437 87 R N -0.049 120.420 120.500 -0.050 0.000 2.092 87 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 87 R C 2.253 178.537 176.300 -0.027 0.000 1.119 87 R CA 0.863 56.947 56.100 -0.026 0.000 0.970 87 R CB -0.382 29.912 30.300 -0.009 0.000 0.864 87 R HN 0.055 nan 8.270 nan 0.000 0.440 88 L N 1.532 122.731 121.223 -0.040 0.000 2.083 88 L HA -0.205 4.134 4.340 -0.000 0.000 0.209 88 L C 2.521 179.367 176.870 -0.040 0.000 1.083 88 L CA 1.721 56.539 54.840 -0.037 0.000 0.752 88 L CB -0.683 41.343 42.059 -0.055 0.000 0.899 88 L HN 0.201 nan 8.230 nan 0.000 0.433 89 Q N -0.749 119.019 119.800 -0.053 0.000 2.061 89 Q HA -0.033 4.307 4.340 -0.000 0.000 0.204 89 Q C 1.356 177.344 176.000 -0.020 0.000 0.984 89 Q CA 1.291 57.071 55.803 -0.038 0.000 0.846 89 Q CB -0.194 28.514 28.738 -0.051 0.000 0.902 89 Q HN 0.568 nan 8.270 nan 0.000 0.421 90 G N 1.089 109.878 108.800 -0.020 0.000 2.564 90 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.273 90 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.273 90 G C -0.401 174.498 174.900 -0.002 0.000 1.242 90 G CA 0.241 45.335 45.100 -0.009 0.000 0.951 90 G HN 0.825 nan 8.290 nan 0.000 0.564 91 N N -1.559 117.141 118.700 -0.001 0.000 2.732 91 N HA 0.538 5.278 4.740 -0.000 0.000 0.259 91 N C 1.014 176.523 175.510 -0.002 0.000 1.402 91 N CA -0.322 52.730 53.050 0.002 0.000 0.829 91 N CB 0.495 38.984 38.487 0.004 0.000 1.495 91 N HN 1.381 nan 8.380 nan 0.000 0.511 92 I N -2.276 118.291 120.570 -0.005 0.000 3.083 92 I HA 0.062 4.232 4.170 -0.000 0.000 0.273 92 I C 0.467 176.579 176.117 -0.008 0.000 1.297 92 I CA 0.803 62.097 61.300 -0.009 0.000 1.452 92 I CB -0.381 37.610 38.000 -0.016 0.000 1.078 92 I HN 0.372 nan 8.210 nan 0.000 0.484 93 L N 0.674 121.894 121.223 -0.006 0.000 2.446 93 L HA 0.144 4.484 4.340 -0.000 0.000 0.219 93 L C 0.391 177.259 176.870 -0.003 0.000 1.116 93 L CA 0.439 55.276 54.840 -0.005 0.000 0.844 93 L CB -0.091 41.966 42.059 -0.003 0.000 0.970 93 L HN 0.195 nan 8.230 nan 0.000 0.457 94 T N 1.302 115.855 114.554 -0.003 0.000 2.947 94 T HA 0.321 4.671 4.350 -0.000 0.000 0.337 94 T C -2.424 172.274 174.700 -0.003 0.000 1.139 94 T CA -1.371 60.727 62.100 -0.002 0.000 0.992 94 T CB 1.123 69.990 68.868 -0.002 0.000 1.043 94 T HN -0.187 nan 8.240 nan 0.000 0.498 95 P HA 0.260 nan 4.420 nan 0.000 0.267 95 P C 1.192 178.490 177.300 -0.003 0.000 1.200 95 P CA 0.918 64.016 63.100 -0.003 0.000 0.772 95 P CB 0.417 32.116 31.700 -0.003 0.000 0.855 96 G N 0.670 109.468 108.800 -0.003 0.000 2.232 96 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.226 96 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.226 96 G C 0.343 175.241 174.900 -0.004 0.000 0.996 96 G CA 0.317 45.416 45.100 -0.003 0.000 0.626 96 G HN 0.853 nan 8.290 nan 0.000 0.509 97 T N -1.243 113.308 114.554 -0.005 0.000 2.936 97 T HA 0.749 5.099 4.350 -0.000 0.000 0.282 97 T C 1.692 176.387 174.700 -0.008 0.000 1.003 97 T CA -0.175 61.920 62.100 -0.008 0.000 1.005 97 T CB 1.736 70.599 68.868 -0.008 0.000 1.097 97 T HN 0.198 nan 8.240 nan 0.000 0.532 98 I N 0.377 120.940 120.570 -0.011 0.000 2.127 98 I HA -0.154 4.016 4.170 -0.000 0.000 0.241 98 I C 3.107 179.222 176.117 -0.003 0.000 1.075 98 I CA 1.368 62.663 61.300 -0.009 0.000 1.334 98 I CB -0.348 37.645 38.000 -0.012 0.000 1.040 98 I HN 0.655 nan 8.210 nan 0.000 0.405 99 R N 0.568 121.067 120.500 -0.002 0.000 2.092 99 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 99 R C 2.418 178.716 176.300 -0.003 0.000 1.119 99 R CA 1.311 57.411 56.100 0.001 0.000 0.970 99 R CB -0.643 29.660 30.300 0.004 0.000 0.864 99 R HN 0.472 nan 8.270 nan 0.000 0.440 100 G N 0.889 109.687 108.800 -0.004 0.000 2.422 100 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 100 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 100 G C 0.837 175.734 174.900 -0.005 0.000 1.146 100 G CA 0.853 45.951 45.100 -0.005 0.000 0.769 100 G HN 0.214 nan 8.290 nan 0.000 0.547 101 D N -0.190 120.207 120.400 -0.005 0.000 2.240 101 D HA 0.102 4.742 4.640 -0.000 0.000 0.206 101 D C 2.320 178.618 176.300 -0.004 0.000 0.963 101 D CA 0.457 54.454 54.000 -0.004 0.000 0.863 101 D CB 0.299 41.096 40.800 -0.005 0.000 0.973 101 D HN 0.341 nan 8.370 nan 0.000 0.501 102 L N -0.651 120.570 121.223 -0.003 0.000 2.781 102 L HA 0.414 4.753 4.340 -0.000 0.000 0.245 102 L C 0.623 177.492 176.870 -0.001 0.000 1.118 102 L CA -0.156 54.682 54.840 -0.002 0.000 0.918 102 L CB 0.702 42.760 42.059 -0.001 0.000 1.246 102 L HN -0.169 nan 8.230 nan 0.000 0.526 103 A N 0.053 122.871 122.820 -0.003 0.000 2.384 103 A HA 0.666 4.986 4.320 -0.000 0.000 0.312 103 A C -0.392 177.182 177.584 -0.016 0.000 1.113 103 A CA -0.258 51.775 52.037 -0.007 0.000 0.779 103 A CB 1.278 20.276 19.000 -0.003 0.000 1.307 103 A HN 0.085 nan 8.150 nan 0.000 0.436 104 N N -0.121 118.563 118.700 -0.026 0.000 2.471 104 N HA 0.221 4.961 4.740 -0.000 0.000 0.270 104 N C -1.607 173.874 175.510 -0.047 0.000 1.490 104 N CA -0.008 53.024 53.050 -0.031 0.000 0.850 104 N CB 0.504 38.976 38.487 -0.024 0.000 1.411 104 N HN 0.728 nan 8.380 nan 0.000 0.488 105 D N -0.739 119.623 120.400 -0.063 0.000 2.661 105 D HA 0.231 4.871 4.640 -0.000 0.000 0.228 105 D C 1.132 177.369 176.300 -0.106 0.000 1.183 105 D CA -0.662 53.281 54.000 -0.095 0.000 0.844 105 D CB 1.237 41.958 40.800 -0.133 0.000 1.555 105 D HN -0.013 nan 8.370 nan 0.000 0.453 106 I N 0.908 121.403 120.570 -0.124 0.000 3.059 106 I HA 0.185 4.355 4.170 -0.000 0.000 0.270 106 I C 1.290 177.294 176.117 -0.188 0.000 1.238 106 I CA 0.936 62.156 61.300 -0.133 0.000 1.478 106 I CB -0.412 37.509 38.000 -0.131 0.000 1.097 106 I HN 0.422 nan 8.210 nan 0.000 0.455 107 R N 1.519 121.869 120.500 -0.250 0.000 2.119 107 R HA 0.184 4.524 4.340 -0.000 0.000 0.202 107 R C 0.491 176.515 176.300 -0.461 0.000 1.114 107 R CA 0.120 56.010 56.100 -0.350 0.000 1.089 107 R CB 0.188 30.235 30.300 -0.421 0.000 1.000 107 R HN 0.328 nan 8.270 nan 0.000 0.487 108 E N 2.444 122.329 120.200 -0.525 0.000 1.802 108 E HA 0.015 4.365 4.350 -0.000 0.000 0.265 108 E C -0.810 175.716 176.600 -0.123 0.000 1.168 108 E CA -0.149 55.971 56.400 -0.466 0.000 1.033 108 E CB 0.370 29.816 29.700 -0.424 0.000 1.095 108 E HN 0.401 nan 8.360 nan 0.000 0.436 109 N N 3.340 122.035 118.700 -0.008 0.000 2.365 109 N HA 0.112 4.852 4.740 -0.000 0.000 0.257 109 N C 0.611 176.172 175.510 0.085 0.000 1.287 109 N CA -0.353 52.714 53.050 0.029 0.000 0.882 109 N CB 0.107 38.601 38.487 0.012 0.000 1.250 109 N HN 0.427 nan 8.380 nan 0.000 0.507 110 L N -1.793 119.512 121.223 0.136 0.000 4.081 110 L HA -0.272 4.068 4.340 -0.000 0.000 0.374 110 L C -0.007 176.930 176.870 0.112 0.000 0.713 110 L CA 1.691 56.601 54.840 0.118 0.000 2.809 110 L CB -1.032 41.064 42.059 0.060 0.000 0.820 110 L HN 0.471 nan 8.230 nan 0.000 0.697 111 I N -1.291 119.348 120.570 0.115 0.000 2.752 111 I HA 0.455 4.625 4.170 -0.000 0.000 0.295 111 I C -0.830 175.381 176.117 0.158 0.000 1.219 111 I CA -0.659 60.706 61.300 0.108 0.000 1.030 111 I CB 2.041 40.075 38.000 0.056 0.000 1.259 111 I HN 0.172 nan 8.210 nan 0.000 0.423 112 H N 6.339 125.457 119.070 0.079 0.000 2.495 112 H HA 0.869 5.425 4.556 -0.000 0.000 0.348 112 H C -1.425 173.955 175.328 0.087 0.000 1.113 112 H CA -0.230 55.885 56.048 0.112 0.000 1.195 112 H CB 1.876 31.733 29.762 0.159 0.000 1.521 112 H HN 0.734 nan 8.280 nan 0.000 0.509 113 A N 3.430 125.840 122.820 -0.684 0.000 2.414 113 A HA 0.495 4.815 4.320 -0.000 0.000 0.306 113 A C -0.516 176.684 177.584 -0.639 0.000 1.054 113 A CA -0.802 50.943 52.037 -0.487 0.000 0.724 113 A CB 1.220 20.087 19.000 -0.221 0.000 1.267 113 A HN 0.781 nan 8.150 nan 0.000 0.418 114 S N 1.202 116.755 115.700 -0.246 0.000 2.558 114 S HA 0.088 4.558 4.470 -0.000 0.000 0.293 114 S C 0.742 175.306 174.600 -0.060 0.000 1.292 114 S CA 0.774 58.953 58.200 -0.035 0.000 1.063 114 S CB 0.433 63.674 63.200 0.068 0.000 0.831 114 S HN 0.819 nan 8.310 nan 0.000 0.499 115 D N -0.126 120.275 120.400 0.002 0.000 2.379 115 D HA 0.083 4.723 4.640 -0.000 0.000 0.208 115 D C 0.468 176.775 176.300 0.012 0.000 1.065 115 D CA 0.044 54.047 54.000 0.004 0.000 0.848 115 D CB 0.057 40.880 40.800 0.038 0.000 0.949 115 D HN 0.432 nan 8.370 nan 0.000 0.509 116 S N -1.626 114.086 115.700 0.020 0.000 2.615 116 S HA 0.299 4.769 4.470 -0.000 0.000 0.269 116 S C 0.512 175.126 174.600 0.023 0.000 1.161 116 S CA -0.813 57.398 58.200 0.019 0.000 0.817 116 S CB 1.606 64.819 63.200 0.021 0.000 1.131 116 S HN -0.125 nan 8.310 nan 0.000 0.467 117 E N 0.767 120.979 120.200 0.021 0.000 2.058 117 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 117 E C 0.889 177.506 176.600 0.029 0.000 0.997 117 E CA 1.744 58.158 56.400 0.024 0.000 0.801 117 E CB -0.208 29.504 29.700 0.021 0.000 0.746 117 E HN 0.625 nan 8.360 nan 0.000 0.450 118 D N 0.393 120.807 120.400 0.024 0.000 2.097 118 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 118 D C 2.294 178.611 176.300 0.027 0.000 0.989 118 D CA 1.688 55.702 54.000 0.022 0.000 0.827 118 D CB -0.111 40.698 40.800 0.014 0.000 0.966 118 D HN 0.151 nan 8.370 nan 0.000 0.456 119 S N 1.077 116.795 115.700 0.030 0.000 2.402 119 S HA -0.038 4.432 4.470 -0.000 0.000 0.229 119 S C 2.227 176.866 174.600 0.064 0.000 1.021 119 S CA 1.022 59.243 58.200 0.035 0.000 0.974 119 S CB -0.151 63.074 63.200 0.040 0.000 0.800 119 S HN 0.238 nan 8.310 nan 0.000 0.484 120 A N 1.795 124.657 122.820 0.069 0.000 1.877 120 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 120 A C 2.435 180.077 177.584 0.098 0.000 1.186 120 A CA 1.738 53.830 52.037 0.091 0.000 0.620 120 A CB -1.238 17.801 19.000 0.064 0.000 0.822 120 A HN 0.441 nan 8.150 nan 0.000 0.443 121 V N 0.615 120.572 119.914 0.071 0.000 2.343 121 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 121 V C 2.421 178.561 176.094 0.077 0.000 1.051 121 V CA 2.518 64.860 62.300 0.069 0.000 1.036 121 V CB -0.798 31.054 31.823 0.047 0.000 0.654 121 V HN 0.692 nan 8.190 nan 0.000 0.451 122 D N 0.049 120.485 120.400 0.060 0.000 2.084 122 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 122 D C 2.191 178.535 176.300 0.074 0.000 0.990 122 D CA 1.682 55.707 54.000 0.043 0.000 0.826 122 D CB -0.097 40.708 40.800 0.009 0.000 0.971 122 D HN 0.554 nan 8.370 nan 0.000 0.453 123 E N -0.259 120.011 120.200 0.116 0.000 2.077 123 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 123 E C 2.427 179.265 176.600 0.396 0.000 0.989 123 E CA 0.588 57.138 56.400 0.250 0.000 0.800 123 E CB -0.038 29.834 29.700 0.287 0.000 0.746 123 E HN 0.408 nan 8.360 nan 0.000 0.452 124 I N 0.945 121.705 120.570 0.316 0.000 2.264 124 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 124 I C 2.270 178.594 176.117 0.345 0.000 1.111 124 I CA 0.880 62.403 61.300 0.372 0.000 1.382 124 I CB -0.196 37.937 38.000 0.221 0.000 1.060 124 I HN 0.011 nan 8.210 nan 0.000 0.418 125 S N 0.646 116.465 115.700 0.199 0.000 2.402 125 S HA -0.044 4.426 4.470 -0.000 0.000 0.229 125 S C 1.962 176.602 174.600 0.065 0.000 1.021 125 S CA 1.012 59.289 58.200 0.128 0.000 0.974 125 S CB -0.184 63.057 63.200 0.069 0.000 0.800 125 S HN 0.340 nan 8.310 nan 0.000 0.484 126 I N -0.565 120.009 120.570 0.008 0.000 2.202 126 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 126 I C 1.919 177.821 176.117 -0.358 0.000 1.091 126 I CA 1.306 62.461 61.300 -0.242 0.000 1.368 126 I CB -0.196 37.559 38.000 -0.408 0.000 1.058 126 I HN 0.369 nan 8.210 nan 0.000 0.410 127 W N -0.528 120.779 121.300 0.012 0.000 2.640 127 W HA 0.084 4.744 4.660 -0.000 0.000 0.268 127 W C 0.475 176.748 176.519 -0.409 0.000 1.263 127 W CA -0.064 57.177 57.345 -0.173 0.000 1.344 127 W CB 0.155 29.517 29.460 -0.162 0.000 1.093 127 W HN -0.122 nan 8.180 nan 0.000 0.603 128 F N -0.049 120.079 119.950 0.297 0.000 2.584 128 F HA 0.314 4.841 4.527 -0.000 0.000 0.328 128 F C -1.853 174.021 175.800 0.122 0.000 1.407 128 F CA -2.121 56.002 58.000 0.205 0.000 1.145 128 F CB 0.480 39.589 39.000 0.181 0.000 1.440 128 F HN -0.279 nan 8.300 nan 0.000 0.580 129 P HA -0.146 nan 4.420 nan 0.000 0.216 129 P C 0.735 178.105 177.300 0.116 0.000 1.150 129 P CA 1.204 64.371 63.100 0.111 0.000 0.837 129 P CB 0.331 32.064 31.700 0.055 0.000 0.786 130 E N 0.000 120.281 120.200 0.135 0.000 2.725 130 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 130 E CA 0.000 56.466 56.400 0.110 0.000 0.976 130 E CB 0.000 29.769 29.700 0.116 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440