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 3ia4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVSMIAALA NNRVIGLDNK MPWHLPAELQ LFKRATLGKP IVMGRNTFES DATA SEQUENCE IGRPLPGRLN IVLSRQTDYQ PEGVTVVATL EDAVVAAGDV EELMIIGGAT DATA SEQUENCE IYNQCLAAAD RLYLTHIELT TEGDTWFPDY EQYNWQEIEH ESYAADDKNP DATA SEQUENCE HNYRFSLLER V 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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 I N 4.463 125.069 120.570 0.060 0.000 2.471 2 I HA 0.213 4.385 4.170 0.003 0.000 0.286 2 I C -0.162 176.010 176.117 0.092 0.000 1.079 2 I CA -0.536 60.814 61.300 0.083 0.000 1.398 2 I CB 1.122 39.183 38.000 0.102 0.000 1.403 2 I HN 0.329 nan 8.210 nan 0.000 0.530 3 V N 6.489 126.464 119.914 0.102 0.000 2.348 3 V HA 0.228 4.350 4.120 0.003 0.000 0.270 3 V C 0.194 176.384 176.094 0.159 0.000 1.037 3 V CA -0.018 62.350 62.300 0.113 0.000 0.872 3 V CB 0.851 32.735 31.823 0.102 0.000 1.002 3 V HN 0.745 nan 8.190 nan 0.000 0.464 4 S N 6.276 122.073 115.700 0.161 0.000 2.532 4 S HA 0.751 5.223 4.470 0.003 0.000 0.301 4 S C -0.409 174.311 174.600 0.200 0.000 1.083 4 S CA -0.708 57.625 58.200 0.222 0.000 1.025 4 S CB 1.707 65.061 63.200 0.257 0.000 1.056 4 S HN 0.621 nan 8.310 nan 0.000 0.494 5 M N 2.805 122.558 119.600 0.255 0.000 2.456 5 M HA 0.583 5.065 4.480 0.003 0.000 0.324 5 M C -1.023 175.422 176.300 0.243 0.000 1.124 5 M CA -0.535 54.940 55.300 0.293 0.000 0.959 5 M CB 1.920 34.755 32.600 0.391 0.000 1.692 5 M HN 0.582 nan 8.290 nan 0.000 0.444 6 I N 2.097 122.820 120.570 0.256 0.000 2.498 6 I HA 0.878 5.050 4.170 0.003 0.000 0.290 6 I C -1.472 174.781 176.117 0.226 0.000 1.032 6 I CA -0.203 61.210 61.300 0.188 0.000 1.073 6 I CB 1.359 39.417 38.000 0.097 0.000 1.251 6 I HN 0.895 nan 8.210 nan 0.000 0.426 7 A N 5.431 128.247 122.820 -0.007 0.000 2.594 7 A HA 0.878 5.200 4.320 0.003 0.000 0.295 7 A C -1.557 175.921 177.584 -0.176 0.000 1.071 7 A CA -0.466 51.519 52.037 -0.086 0.000 0.685 7 A CB 1.602 20.281 19.000 -0.535 0.000 1.285 7 A HN 0.946 nan 8.150 nan 0.000 0.405 8 A N 1.118 123.909 122.820 -0.048 0.000 2.271 8 A HA 0.690 5.012 4.320 0.003 0.000 0.317 8 A C -1.232 176.305 177.584 -0.078 0.000 1.245 8 A CA -0.281 51.703 52.037 -0.088 0.000 0.857 8 A CB 0.096 19.122 19.000 0.043 0.000 1.175 8 A HN 0.799 nan 8.150 nan 0.000 0.512 9 L N 2.466 123.536 121.223 -0.254 0.000 2.305 9 L HA 0.637 4.979 4.340 0.003 0.000 0.284 9 L C 0.834 177.598 176.870 -0.176 0.000 1.013 9 L CA 0.223 54.977 54.840 -0.142 0.000 0.819 9 L CB 1.231 43.190 42.059 -0.168 0.000 1.227 9 L HN 0.834 nan 8.230 nan 0.000 0.417 10 A N 3.069 125.800 122.820 -0.148 0.000 2.251 10 A HA 0.427 4.749 4.320 0.003 0.000 0.278 10 A C 0.313 177.908 177.584 0.019 0.000 1.206 10 A CA -0.515 51.430 52.037 -0.153 0.000 0.822 10 A CB 0.054 19.004 19.000 -0.083 0.000 1.187 10 A HN 0.707 nan 8.150 nan 0.000 0.504 11 N N 1.317 120.032 118.700 0.025 0.000 2.345 11 N HA 0.002 4.744 4.740 0.003 0.000 0.243 11 N C 0.027 175.624 175.510 0.146 0.000 1.246 11 N CA 0.851 53.946 53.050 0.076 0.000 0.863 11 N CB -0.210 38.310 38.487 0.054 0.000 1.096 11 N HN 0.560 nan 8.380 nan 0.000 0.446 12 N N 0.987 119.783 118.700 0.161 0.000 2.800 12 N HA -0.241 4.501 4.740 0.003 0.000 0.250 12 N C -0.627 175.096 175.510 0.355 0.000 1.078 12 N CA 0.917 54.100 53.050 0.221 0.000 0.804 12 N CB -0.722 37.911 38.487 0.243 0.000 1.135 12 N HN 0.709 nan 8.380 nan 0.000 0.565 13 R N -3.117 117.571 120.500 0.312 0.000 3.951 13 R HA -0.174 4.168 4.340 0.003 0.000 0.352 13 R C -0.239 176.284 176.300 0.372 0.000 1.178 13 R CA 0.960 57.284 56.100 0.373 0.000 0.949 13 R CB -2.303 28.270 30.300 0.455 0.000 1.452 13 R HN 0.138 nan 8.270 nan 0.000 0.540 14 V N 2.463 122.523 119.914 0.244 0.000 2.599 14 V HA -0.036 4.086 4.120 0.003 0.000 0.300 14 V C 1.916 178.074 176.094 0.107 0.000 1.034 14 V CA 1.422 63.707 62.300 -0.026 0.000 1.115 14 V CB 0.590 32.409 31.823 -0.006 0.000 0.934 14 V HN 0.387 nan 8.190 nan 0.000 0.485 15 I N 1.701 122.268 120.570 -0.006 0.000 4.456 15 I HA 0.678 4.850 4.170 0.003 0.000 0.329 15 I C 0.760 176.822 176.117 -0.091 0.000 1.313 15 I CA 0.258 61.638 61.300 0.133 0.000 1.205 15 I CB 0.813 38.944 38.000 0.218 0.000 1.179 15 I HN 0.620 nan 8.210 nan 0.000 0.419 16 G N 1.708 110.365 108.800 -0.238 0.000 2.698 16 G HA2 0.643 4.605 3.960 0.003 0.000 0.293 16 G HA3 0.643 4.605 3.960 0.003 0.000 0.293 16 G C -2.364 172.348 174.900 -0.314 0.000 1.437 16 G CA -0.535 44.388 45.100 -0.296 0.000 0.852 16 G HN 0.075 nan 8.290 nan 0.000 0.499 17 L N 0.381 121.442 121.223 -0.269 0.000 2.565 17 L HA 0.618 4.960 4.340 0.003 0.000 0.261 17 L C -0.681 176.091 176.870 -0.164 0.000 0.932 17 L CA -0.205 54.510 54.840 -0.209 0.000 0.878 17 L CB 1.939 43.890 42.059 -0.181 0.000 1.333 17 L HN 0.665 nan 8.230 nan 0.000 0.409 18 D N 3.398 123.724 120.400 -0.123 0.000 2.772 18 D HA -0.239 4.403 4.640 0.003 0.000 0.233 18 D C 0.522 176.758 176.300 -0.107 0.000 1.143 18 D CA 1.503 55.446 54.000 -0.096 0.000 0.700 18 D CB -0.814 39.935 40.800 -0.084 0.000 1.076 18 D HN 0.901 nan 8.370 nan 0.000 0.430 19 N N -1.551 117.079 118.700 -0.118 0.000 2.741 19 N HA -0.261 4.481 4.740 0.003 0.000 0.251 19 N C -0.602 174.817 175.510 -0.152 0.000 1.112 19 N CA 1.715 54.693 53.050 -0.121 0.000 0.750 19 N CB -0.149 38.282 38.487 -0.094 0.000 1.119 19 N HN 0.433 nan 8.380 nan 0.000 0.561 20 K N -0.703 119.584 120.400 -0.189 0.000 2.409 20 K HA 0.608 4.930 4.320 0.003 0.000 0.252 20 K C -0.198 176.190 176.600 -0.354 0.000 1.036 20 K CA -0.497 55.647 56.287 -0.238 0.000 0.871 20 K CB 0.779 33.155 32.500 -0.208 0.000 1.374 20 K HN 0.060 nan 8.250 nan 0.000 0.459 21 M N 2.942 122.251 119.600 -0.486 0.000 2.264 21 M HA 0.310 4.792 4.480 0.003 0.000 0.352 21 M C -1.917 173.851 176.300 -0.887 0.000 1.173 21 M CA -1.542 53.234 55.300 -0.873 0.000 1.075 21 M CB 1.461 33.318 32.600 -1.239 0.000 1.621 21 M HN 0.285 nan 8.290 nan 0.000 0.457 22 P HA 0.183 nan 4.420 nan 0.000 0.214 22 P C -1.984 175.253 177.300 -0.106 0.000 1.807 22 P CA 0.070 62.952 63.100 -0.364 0.000 0.921 22 P CB -0.752 30.845 31.700 -0.173 0.000 1.835 23 W N -1.051 120.248 121.300 -0.002 0.000 3.066 23 W HA 0.415 5.077 4.660 0.003 0.000 0.330 23 W C -1.729 174.849 176.519 0.098 0.000 1.253 23 W CA -1.008 56.379 57.345 0.070 0.000 1.187 23 W CB 0.263 29.747 29.460 0.040 0.000 1.434 23 W HN -0.046 nan 8.180 nan 0.000 0.572 24 H N 2.475 121.749 119.070 0.340 0.000 2.581 24 H HA 0.618 5.176 4.556 0.004 0.000 0.308 24 H C -1.683 173.778 175.328 0.222 0.000 1.040 24 H CA -0.584 55.579 56.048 0.190 0.000 1.231 24 H CB 1.437 31.255 29.762 0.093 0.000 1.396 24 H HN 0.584 nan 8.280 nan 0.000 0.467 25 L N 9.719 130.867 121.223 -0.124 0.000 2.440 25 L HA 0.259 4.601 4.340 0.003 0.000 0.261 25 L C -2.141 174.592 176.870 -0.228 0.000 1.382 25 L CA -1.224 53.534 54.840 -0.137 0.000 0.871 25 L CB 1.510 43.538 42.059 -0.052 0.000 1.052 25 L HN 0.478 nan 8.230 nan 0.000 0.509 26 P HA -0.090 nan 4.420 nan 0.000 0.218 26 P C 1.387 178.606 177.300 -0.136 0.000 1.149 26 P CA 1.419 64.390 63.100 -0.215 0.000 0.817 26 P CB 0.322 31.908 31.700 -0.189 0.000 0.785 27 A N 0.378 123.129 122.820 -0.115 0.000 2.019 27 A HA -0.190 4.132 4.320 0.003 0.000 0.219 27 A C 2.368 179.847 177.584 -0.175 0.000 1.164 27 A CA 1.335 53.320 52.037 -0.086 0.000 0.644 27 A CB -1.074 17.939 19.000 0.021 0.000 0.805 27 A HN 0.082 nan 8.150 nan 0.000 0.449 28 E N 0.200 120.203 120.200 -0.328 0.000 2.106 28 E HA -0.105 4.247 4.350 0.003 0.000 0.192 28 E C 1.920 178.431 176.600 -0.148 0.000 0.984 28 E CA 0.785 56.937 56.400 -0.413 0.000 0.806 28 E CB -0.207 29.137 29.700 -0.593 0.000 0.750 28 E HN 0.691 nan 8.360 nan 0.000 0.458 29 L N 0.794 121.957 121.223 -0.100 0.000 2.131 29 L HA -0.199 4.143 4.340 0.003 0.000 0.210 29 L C 2.621 179.533 176.870 0.069 0.000 1.092 29 L CA 0.854 55.691 54.840 -0.005 0.000 0.759 29 L CB -0.375 41.655 42.059 -0.048 0.000 0.903 29 L HN 0.059 nan 8.230 nan 0.000 0.435 30 Q N -0.035 119.759 119.800 -0.010 0.000 2.119 30 Q HA -0.193 4.149 4.340 0.003 0.000 0.201 30 Q C 2.315 178.294 176.000 -0.035 0.000 0.972 30 Q CA 1.348 57.142 55.803 -0.014 0.000 0.847 30 Q CB -0.431 28.284 28.738 -0.039 0.000 0.903 30 Q HN 0.518 nan 8.270 nan 0.000 0.433 31 L N 0.163 121.341 121.223 -0.075 0.000 2.012 31 L HA -0.215 4.127 4.340 0.003 0.000 0.210 31 L C 2.376 179.215 176.870 -0.052 0.000 1.073 31 L CA 1.496 56.271 54.840 -0.110 0.000 0.748 31 L CB -0.382 41.592 42.059 -0.141 0.000 0.891 31 L HN 0.138 nan 8.230 nan 0.000 0.431 32 F N 0.779 120.664 119.950 -0.108 0.000 2.095 32 F HA -0.298 4.231 4.527 0.004 0.000 0.298 32 F C 2.557 178.312 175.800 -0.074 0.000 1.104 32 F CA 2.317 60.272 58.000 -0.074 0.000 1.232 32 F CB -0.323 38.647 39.000 -0.051 0.000 0.987 32 F HN 0.007 nan 8.300 nan 0.000 0.475 33 K N 0.179 120.567 120.400 -0.020 0.000 2.032 33 K HA -0.251 4.071 4.320 0.003 0.000 0.209 33 K C 2.437 178.927 176.600 -0.184 0.000 1.048 33 K CA 1.686 57.896 56.287 -0.128 0.000 0.927 33 K CB -0.278 32.231 32.500 0.015 0.000 0.712 33 K HN 0.207 nan 8.250 nan 0.000 0.441 34 R N -0.278 120.143 120.500 -0.133 0.000 2.105 34 R HA -0.105 4.237 4.340 0.003 0.000 0.239 34 R C 2.059 178.268 176.300 -0.153 0.000 1.135 34 R CA 1.561 57.588 56.100 -0.121 0.000 0.967 34 R CB -0.216 30.021 30.300 -0.105 0.000 0.861 34 R HN 0.310 nan 8.270 nan 0.000 0.442 35 A N -0.857 121.836 122.820 -0.212 0.000 2.119 35 A HA -0.061 4.261 4.320 0.003 0.000 0.216 35 A C 1.787 179.173 177.584 -0.329 0.000 1.152 35 A CA 1.495 53.404 52.037 -0.214 0.000 0.708 35 A CB -0.144 18.744 19.000 -0.186 0.000 0.805 35 A HN 0.525 nan 8.150 nan 0.000 0.460 36 T N -3.856 110.448 114.554 -0.417 0.000 2.971 36 T HA 0.323 4.675 4.350 0.003 0.000 0.252 36 T C 0.412 174.956 174.700 -0.261 0.000 1.022 36 T CA -0.297 61.545 62.100 -0.430 0.000 0.980 36 T CB -0.386 68.051 68.868 -0.719 0.000 1.044 36 T HN 0.078 nan 8.240 nan 0.000 0.501 37 L N 2.856 123.955 121.223 -0.207 0.000 2.490 37 L HA 0.498 4.840 4.340 0.003 0.000 0.274 37 L C 1.405 178.222 176.870 -0.088 0.000 1.201 37 L CA 1.801 56.567 54.840 -0.123 0.000 0.869 37 L CB -0.107 41.898 42.059 -0.090 0.000 1.123 37 L HN 0.640 nan 8.230 nan 0.000 0.484 38 G N 2.549 111.311 108.800 -0.063 0.000 2.159 38 G HA2 -0.261 3.701 3.960 0.003 0.000 0.256 38 G HA3 -0.261 3.701 3.960 0.003 0.000 0.256 38 G C 0.255 175.129 174.900 -0.045 0.000 0.977 38 G CA 0.498 45.572 45.100 -0.045 0.000 0.652 38 G HN 0.605 nan 8.290 nan 0.000 0.531 39 K N 0.347 120.710 120.400 -0.062 0.000 2.426 39 K HA 0.564 4.886 4.320 0.003 0.000 0.251 39 K C -2.899 173.672 176.600 -0.050 0.000 0.941 39 K CA -2.312 53.941 56.287 -0.056 0.000 0.808 39 K CB 2.778 35.230 32.500 -0.081 0.000 1.265 39 K HN -0.058 nan 8.250 nan 0.000 0.432 40 P HA 0.111 nan 4.420 nan 0.000 0.271 40 P C -0.684 176.603 177.300 -0.022 0.000 1.216 40 P CA -0.159 62.929 63.100 -0.021 0.000 0.776 40 P CB 0.230 31.924 31.700 -0.010 0.000 0.881 41 I N -0.437 120.129 120.570 -0.006 0.000 2.465 41 I HA 0.634 4.806 4.170 0.003 0.000 0.291 41 I C -1.033 175.103 176.117 0.032 0.000 1.014 41 I CA -1.279 60.031 61.300 0.017 0.000 1.093 41 I CB 2.297 40.323 38.000 0.044 0.000 1.267 41 I HN -0.085 nan 8.210 nan 0.000 0.431 42 V N 7.328 127.265 119.914 0.038 0.000 2.448 42 V HA 0.624 4.746 4.120 0.003 0.000 0.295 42 V C 0.141 176.252 176.094 0.028 0.000 1.025 42 V CA -0.425 61.891 62.300 0.028 0.000 0.859 42 V CB 1.587 33.425 31.823 0.024 0.000 0.988 42 V HN 0.926 nan 8.190 nan 0.000 0.431 43 M N 3.319 122.932 119.600 0.021 0.000 2.575 43 M HA 0.863 5.345 4.480 0.003 0.000 0.284 43 M C -0.048 176.254 176.300 0.003 0.000 1.253 43 M CA -0.558 54.747 55.300 0.010 0.000 0.861 43 M CB 2.184 34.825 32.600 0.067 0.000 1.733 43 M HN 0.593 nan 8.290 nan 0.000 0.462 44 G N 0.653 109.437 108.800 -0.027 0.000 2.562 44 G HA2 0.330 4.292 3.960 0.003 0.000 0.275 44 G HA3 0.330 4.292 3.960 0.003 0.000 0.275 44 G C 0.274 175.192 174.900 0.030 0.000 1.196 44 G CA -0.598 44.490 45.100 -0.021 0.000 0.908 44 G HN 1.019 nan 8.290 nan 0.000 0.524 45 R N -0.036 120.465 120.500 0.001 0.000 2.091 45 R HA -0.136 4.206 4.340 0.003 0.000 0.238 45 R C 2.036 178.368 176.300 0.053 0.000 1.136 45 R CA 1.795 57.904 56.100 0.016 0.000 0.959 45 R CB -0.204 29.972 30.300 -0.207 0.000 0.856 45 R HN 0.573 nan 8.270 nan 0.000 0.437 46 N N -0.247 118.445 118.700 -0.012 0.000 2.166 46 N HA -0.110 4.632 4.740 0.003 0.000 0.186 46 N C 1.620 177.121 175.510 -0.016 0.000 1.019 46 N CA 1.854 54.891 53.050 -0.022 0.000 0.856 46 N CB -0.609 37.851 38.487 -0.045 0.000 0.993 46 N HN 0.234 nan 8.380 nan 0.000 0.426 47 T N 0.992 115.543 114.554 -0.005 0.000 2.746 47 T HA -0.106 4.246 4.350 0.003 0.000 0.267 47 T C 1.610 176.324 174.700 0.025 0.000 1.039 47 T CA 0.714 62.804 62.100 -0.017 0.000 1.142 47 T CB -0.409 68.445 68.868 -0.024 0.000 0.866 47 T HN 0.201 nan 8.240 nan 0.000 0.444 48 F N 2.110 122.054 119.950 -0.011 0.000 2.102 48 F HA -0.079 4.450 4.527 0.004 0.000 0.298 48 F C 2.253 178.065 175.800 0.019 0.000 1.105 48 F CA 1.380 59.393 58.000 0.021 0.000 1.239 48 F CB -0.383 38.662 39.000 0.076 0.000 0.991 48 F HN 0.053 nan 8.300 nan 0.000 0.474 49 E N -0.376 119.752 120.200 -0.119 0.000 2.153 49 E HA -0.182 4.170 4.350 0.003 0.000 0.194 49 E C 2.487 178.945 176.600 -0.236 0.000 0.988 49 E CA 1.291 57.565 56.400 -0.209 0.000 0.811 49 E CB -0.447 29.234 29.700 -0.031 0.000 0.746 49 E HN 0.350 nan 8.360 nan 0.000 0.466 50 S N -0.577 115.015 115.700 -0.180 0.000 2.368 50 S HA -0.087 4.385 4.470 0.003 0.000 0.224 50 S C 1.851 176.325 174.600 -0.210 0.000 1.029 50 S CA 0.933 59.027 58.200 -0.176 0.000 0.988 50 S CB -0.192 62.916 63.200 -0.153 0.000 0.838 50 S HN 0.238 nan 8.310 nan 0.000 0.462 51 I N 0.565 120.993 120.570 -0.237 0.000 2.226 51 I HA -0.017 4.155 4.170 0.003 0.000 0.245 51 I C 2.132 178.093 176.117 -0.260 0.000 1.100 51 I CA 1.043 62.209 61.300 -0.223 0.000 1.374 51 I CB -0.578 37.324 38.000 -0.163 0.000 1.057 51 I HN 0.583 nan 8.210 nan 0.000 0.413 52 G N 1.546 110.094 108.800 -0.420 0.000 2.175 52 G HA2 -0.269 3.693 3.960 0.003 0.000 0.244 52 G HA3 -0.269 3.693 3.960 0.003 0.000 0.244 52 G C 0.372 175.070 174.900 -0.335 0.000 0.982 52 G CA 0.304 45.182 45.100 -0.369 0.000 0.641 52 G HN 0.593 nan 8.290 nan 0.000 0.527 53 R N -1.443 118.864 120.500 -0.321 0.000 2.690 53 R HA 0.613 4.955 4.340 0.003 0.000 0.269 53 R C -3.467 172.922 176.300 0.149 0.000 1.037 53 R CA -1.817 54.244 56.100 -0.066 0.000 0.877 53 R CB 0.341 30.628 30.300 -0.022 0.000 1.255 53 R HN 0.038 nan 8.270 nan 0.000 0.467 54 P HA 0.087 nan 4.420 nan 0.000 0.268 54 P C -0.697 176.691 177.300 0.146 0.000 1.205 54 P CA -0.171 63.090 63.100 0.267 0.000 0.771 54 P CB 0.462 32.255 31.700 0.155 0.000 0.858 55 L N 5.464 126.772 121.223 0.140 0.000 2.305 55 L HA 0.370 4.712 4.340 0.003 0.000 0.281 55 L C -1.978 174.932 176.870 0.067 0.000 1.085 55 L CA -2.102 52.801 54.840 0.105 0.000 0.813 55 L CB 0.594 42.740 42.059 0.146 0.000 1.157 55 L HN 0.207 nan 8.230 nan 0.000 0.436 56 P HA 0.139 nan 4.420 nan 0.000 0.272 56 P C 0.701 178.008 177.300 0.013 0.000 1.223 56 P CA 0.220 63.335 63.100 0.026 0.000 0.784 56 P CB 0.872 32.584 31.700 0.020 0.000 0.923 57 G N 0.715 109.517 108.800 0.003 0.000 2.162 57 G HA2 -0.259 3.703 3.960 0.003 0.000 0.260 57 G HA3 -0.259 3.703 3.960 0.003 0.000 0.260 57 G C 0.114 175.004 174.900 -0.018 0.000 0.976 57 G CA -0.105 44.990 45.100 -0.009 0.000 0.655 57 G HN 0.597 nan 8.290 nan 0.000 0.533 58 R N -1.196 119.299 120.500 -0.009 0.000 2.725 58 R HA 0.618 4.960 4.340 0.003 0.000 0.277 58 R C -0.606 175.691 176.300 -0.005 0.000 0.987 58 R CA -1.057 55.034 56.100 -0.016 0.000 0.901 58 R CB 1.611 31.899 30.300 -0.020 0.000 1.207 58 R HN 0.246 nan 8.270 nan 0.000 0.463 59 L N 2.468 123.684 121.223 -0.011 0.000 2.369 59 L HA 0.231 4.573 4.340 0.003 0.000 0.279 59 L C -0.701 176.165 176.870 -0.007 0.000 1.108 59 L CA 0.409 55.242 54.840 -0.011 0.000 0.852 59 L CB 0.235 42.285 42.059 -0.014 0.000 1.169 59 L HN 0.507 nan 8.230 nan 0.000 0.452 60 N N 6.826 125.521 118.700 -0.009 0.000 2.426 60 N HA 0.357 5.099 4.740 0.003 0.000 0.257 60 N C -0.947 174.534 175.510 -0.048 0.000 1.002 60 N CA -0.373 52.673 53.050 -0.007 0.000 0.942 60 N CB 1.235 39.723 38.487 0.002 0.000 1.112 60 N HN 0.548 nan 8.380 nan 0.000 0.499 61 I N 2.616 123.168 120.570 -0.031 0.000 2.362 61 I HA 0.283 4.455 4.170 0.003 0.000 0.289 61 I C -0.327 175.765 176.117 -0.040 0.000 0.994 61 I CA -0.840 60.435 61.300 -0.042 0.000 1.158 61 I CB 1.749 39.738 38.000 -0.018 0.000 1.315 61 I HN 0.057 nan 8.210 nan 0.000 0.451 62 V N 6.778 126.651 119.914 -0.069 0.000 2.448 62 V HA 0.359 4.481 4.120 0.003 0.000 0.295 62 V C -0.031 176.064 176.094 0.002 0.000 1.025 62 V CA -0.765 61.511 62.300 -0.040 0.000 0.859 62 V CB 2.051 33.806 31.823 -0.114 0.000 0.988 62 V HN 0.413 nan 8.190 nan 0.000 0.431 63 L N 4.014 125.242 121.223 0.008 0.000 2.281 63 L HA 0.582 4.924 4.340 0.003 0.000 0.285 63 L C 0.272 177.137 176.870 -0.009 0.000 1.074 63 L CA 0.787 55.628 54.840 0.001 0.000 0.817 63 L CB 0.957 43.010 42.059 -0.010 0.000 1.168 63 L HN 0.820 nan 8.230 nan 0.000 0.434 64 S N 3.565 119.264 115.700 -0.001 0.000 2.533 64 S HA 0.462 4.934 4.470 0.003 0.000 0.271 64 S C 0.433 175.023 174.600 -0.016 0.000 1.143 64 S CA -0.668 57.503 58.200 -0.048 0.000 0.891 64 S CB 1.445 64.587 63.200 -0.096 0.000 1.105 64 S HN 0.704 nan 8.310 nan 0.000 0.468 65 R N 1.326 121.804 120.500 -0.037 0.000 2.317 65 R HA 0.182 4.524 4.340 0.003 0.000 0.208 65 R C 0.518 176.814 176.300 -0.005 0.000 0.914 65 R CA -0.008 56.083 56.100 -0.015 0.000 1.060 65 R CB 0.196 30.485 30.300 -0.018 0.000 1.015 65 R HN 0.615 nan 8.270 nan 0.000 0.498 66 Q N 0.901 120.693 119.800 -0.013 0.000 2.323 66 Q HA 0.080 4.422 4.340 0.003 0.000 0.257 66 Q C 0.845 176.889 176.000 0.074 0.000 1.022 66 Q CA 0.142 55.956 55.803 0.019 0.000 0.919 66 Q CB 1.351 30.083 28.738 -0.009 0.000 1.220 66 Q HN 0.269 nan 8.270 nan 0.000 0.427 67 T N 1.756 116.341 114.554 0.051 0.000 2.915 67 T HA -0.132 4.220 4.350 0.003 0.000 0.269 67 T C 1.292 176.025 174.700 0.055 0.000 1.071 67 T CA 1.699 63.826 62.100 0.046 0.000 1.132 67 T CB -0.390 68.494 68.868 0.026 0.000 0.878 67 T HN 0.778 nan 8.240 nan 0.000 0.479 68 D N -0.671 119.770 120.400 0.068 0.000 2.328 68 D HA 0.305 4.947 4.640 0.003 0.000 0.221 68 D C 0.403 176.762 176.300 0.098 0.000 1.072 68 D CA -0.634 53.404 54.000 0.063 0.000 0.850 68 D CB -0.564 40.267 40.800 0.050 0.000 0.922 68 D HN 0.731 nan 8.370 nan 0.000 0.516 69 Y N 0.623 120.918 120.300 -0.008 0.000 2.452 69 Y HA 0.440 4.992 4.550 0.003 0.000 0.348 69 Y C 0.479 176.365 175.900 -0.023 0.000 0.985 69 Y CA 0.089 58.185 58.100 -0.007 0.000 1.214 69 Y CB 0.726 39.184 38.460 -0.004 0.000 1.136 69 Y HN 0.195 nan 8.280 nan 0.000 0.523 70 Q N 6.358 125.912 119.800 -0.409 0.000 3.662 70 Q HA 0.364 4.706 4.340 0.003 0.000 0.237 70 Q C -2.965 172.817 176.000 -0.362 0.000 0.895 70 Q CA -1.651 53.949 55.803 -0.339 0.000 0.767 70 Q CB -0.361 28.286 28.738 -0.152 0.000 1.469 70 Q HN 0.605 nan 8.270 nan 0.000 0.424 71 P HA 0.464 nan 4.420 nan 0.000 0.269 71 P C 0.299 177.493 177.300 -0.177 0.000 1.209 71 P CA 0.364 63.295 63.100 -0.282 0.000 0.776 71 P CB 0.629 32.183 31.700 -0.244 0.000 0.876 72 E N 0.663 120.819 120.200 -0.074 0.000 2.452 72 E HA 0.378 4.730 4.350 0.003 0.000 0.261 72 E C 1.279 177.855 176.600 -0.041 0.000 0.987 72 E CA 0.119 56.489 56.400 -0.050 0.000 0.926 72 E CB -0.802 28.890 29.700 -0.014 0.000 0.934 72 E HN 0.949 nan 8.360 nan 0.000 0.452 73 G N -0.190 108.577 108.800 -0.055 0.000 2.157 73 G HA2 -0.037 3.925 3.960 0.003 0.000 0.248 73 G HA3 -0.037 3.925 3.960 0.003 0.000 0.248 73 G C 0.577 175.434 174.900 -0.071 0.000 0.979 73 G CA 0.667 45.746 45.100 -0.035 0.000 0.650 73 G HN 2.066 nan 8.290 nan 0.000 0.529 74 V N -3.078 116.743 119.914 -0.156 0.000 3.040 74 V HA 0.940 5.061 4.120 0.003 0.000 0.312 74 V C -0.019 175.967 176.094 -0.180 0.000 1.115 74 V CA -0.276 61.894 62.300 -0.215 0.000 0.998 74 V CB 2.063 33.603 31.823 -0.471 0.000 1.042 74 V HN 0.404 nan 8.190 nan 0.000 0.433 75 T N 2.706 117.176 114.554 -0.140 0.000 2.743 75 T HA 0.586 4.938 4.350 0.003 0.000 0.292 75 T C -0.253 174.389 174.700 -0.097 0.000 0.972 75 T CA -0.202 61.838 62.100 -0.099 0.000 0.967 75 T CB 1.044 69.875 68.868 -0.063 0.000 0.926 75 T HN 0.716 nan 8.240 nan 0.000 0.459 76 V N 5.224 125.090 119.914 -0.081 0.000 2.407 76 V HA 0.574 4.696 4.120 0.003 0.000 0.278 76 V C 0.310 176.399 176.094 -0.009 0.000 1.037 76 V CA -0.616 61.664 62.300 -0.033 0.000 0.900 76 V CB 1.119 32.943 31.823 0.002 0.000 0.983 76 V HN 0.777 nan 8.190 nan 0.000 0.459 77 V N 2.186 122.101 119.914 0.002 0.000 2.914 77 V HA 0.929 5.051 4.120 0.003 0.000 0.314 77 V C 0.439 176.539 176.094 0.010 0.000 1.084 77 V CA -0.190 62.112 62.300 0.003 0.000 0.963 77 V CB 1.893 33.715 31.823 -0.003 0.000 1.025 77 V HN 0.810 nan 8.190 nan 0.000 0.432 78 A N 1.873 124.697 122.820 0.008 0.000 2.348 78 A HA 0.620 4.942 4.320 0.003 0.000 0.224 78 A C 0.942 178.529 177.584 0.004 0.000 1.227 78 A CA 0.745 52.787 52.037 0.007 0.000 0.885 78 A CB -0.383 18.622 19.000 0.008 0.000 0.933 78 A HN 1.539 nan 8.150 nan 0.000 0.506 79 T N -4.896 109.661 114.554 0.004 0.000 2.883 79 T HA 0.487 4.839 4.350 0.003 0.000 0.301 79 T C 0.333 175.037 174.700 0.007 0.000 1.158 79 T CA -0.616 61.487 62.100 0.005 0.000 1.007 79 T CB 0.664 69.536 68.868 0.007 0.000 1.186 79 T HN -0.197 nan 8.240 nan 0.000 0.499 80 L N 1.229 122.458 121.223 0.010 0.000 2.141 80 L HA 0.111 4.453 4.340 0.003 0.000 0.209 80 L C 3.208 180.087 176.870 0.015 0.000 1.094 80 L CA 2.519 57.368 54.840 0.014 0.000 0.763 80 L CB -1.882 40.190 42.059 0.021 0.000 0.908 80 L HN 1.095 nan 8.230 nan 0.000 0.437 81 E N -0.325 119.883 120.200 0.014 0.000 2.077 81 E HA -0.242 4.110 4.350 0.003 0.000 0.193 81 E C 1.838 178.444 176.600 0.010 0.000 0.989 81 E CA 1.617 58.024 56.400 0.013 0.000 0.800 81 E CB -0.646 29.061 29.700 0.011 0.000 0.746 81 E HN 0.478 nan 8.360 nan 0.000 0.452 82 D N -0.084 120.320 120.400 0.007 0.000 2.178 82 D HA 0.012 4.654 4.640 0.003 0.000 0.201 82 D C 2.204 178.506 176.300 0.003 0.000 0.980 82 D CA 1.418 55.421 54.000 0.004 0.000 0.842 82 D CB -0.383 40.419 40.800 0.003 0.000 0.948 82 D HN 0.490 nan 8.370 nan 0.000 0.472 83 A N 0.531 123.354 122.820 0.005 0.000 1.902 83 A HA -0.147 4.175 4.320 0.003 0.000 0.217 83 A C 2.509 180.098 177.584 0.008 0.000 1.181 83 A CA 1.177 53.217 52.037 0.005 0.000 0.623 83 A CB -0.729 18.276 19.000 0.008 0.000 0.818 83 A HN 0.154 nan 8.150 nan 0.000 0.443 84 V N -0.420 119.502 119.914 0.012 0.000 2.427 84 V HA -0.212 3.910 4.120 0.003 0.000 0.248 84 V C 2.573 178.673 176.094 0.010 0.000 1.051 84 V CA 1.875 64.184 62.300 0.014 0.000 1.048 84 V CB -0.595 31.239 31.823 0.018 0.000 0.666 84 V HN 0.379 nan 8.190 nan 0.000 0.456 85 V N 0.348 120.267 119.914 0.007 0.000 2.343 85 V HA -0.260 3.862 4.120 0.003 0.000 0.247 85 V C 2.701 178.796 176.094 0.001 0.000 1.051 85 V CA 2.009 64.311 62.300 0.004 0.000 1.036 85 V CB -1.089 30.736 31.823 0.003 0.000 0.654 85 V HN 0.568 nan 8.190 nan 0.000 0.451 86 A N -0.080 122.739 122.820 -0.001 0.000 1.972 86 A HA -0.099 4.223 4.320 0.003 0.000 0.219 86 A C 2.342 179.924 177.584 -0.004 0.000 1.169 86 A CA 1.934 53.968 52.037 -0.005 0.000 0.635 86 A CB -0.622 18.372 19.000 -0.010 0.000 0.810 86 A HN 0.589 nan 8.150 nan 0.000 0.446 87 A N -1.256 121.564 122.820 -0.000 0.000 2.066 87 A HA 0.397 4.719 4.320 0.003 0.000 0.218 87 A C 1.899 179.484 177.584 0.002 0.000 1.157 87 A CA 1.516 53.553 52.037 0.001 0.000 0.670 87 A CB -1.238 17.766 19.000 0.006 0.000 0.804 87 A HN 2.010 nan 8.150 nan 0.000 0.453 88 G N -1.227 107.575 108.800 0.003 0.000 2.578 88 G HA2 -0.067 3.895 3.960 0.003 0.000 0.275 88 G HA3 -0.067 3.895 3.960 0.003 0.000 0.275 88 G C 0.233 175.136 174.900 0.006 0.000 1.271 88 G CA 0.665 45.767 45.100 0.004 0.000 0.941 88 G HN 1.330 nan 8.290 nan 0.000 0.564 89 D N 0.060 120.464 120.400 0.006 0.000 2.741 89 D HA 0.637 5.279 4.640 0.003 0.000 0.233 89 D C 0.905 177.210 176.300 0.009 0.000 1.160 89 D CA 0.717 54.722 54.000 0.008 0.000 1.003 89 D CB -0.259 40.545 40.800 0.007 0.000 1.064 89 D HN 1.647 nan 8.370 nan 0.000 0.503 90 V N -4.081 115.839 119.914 0.010 0.000 3.096 90 V HA 0.879 5.001 4.120 0.003 0.000 0.319 90 V C 1.600 177.704 176.094 0.017 0.000 1.082 90 V CA 0.056 62.363 62.300 0.011 0.000 1.022 90 V CB 1.044 32.871 31.823 0.007 0.000 1.103 90 V HN 0.357 nan 8.190 nan 0.000 0.455 91 E N -0.086 120.125 120.200 0.019 0.000 2.150 91 E HA 0.010 4.362 4.350 0.003 0.000 0.193 91 E C 0.871 177.493 176.600 0.038 0.000 0.985 91 E CA 1.478 57.894 56.400 0.028 0.000 0.814 91 E CB -0.035 29.683 29.700 0.029 0.000 0.752 91 E HN 0.951 nan 8.360 nan 0.000 0.466 92 E N -1.518 118.702 120.200 0.033 0.000 2.388 92 E HA 0.492 4.844 4.350 0.003 0.000 0.289 92 E C -1.755 174.858 176.600 0.022 0.000 0.944 92 E CA -0.446 55.980 56.400 0.043 0.000 0.792 92 E CB 1.384 31.121 29.700 0.060 0.000 1.239 92 E HN 0.283 nan 8.360 nan 0.000 0.412 93 L N 4.691 125.932 121.223 0.030 0.000 2.317 93 L HA 0.581 4.923 4.340 0.003 0.000 0.281 93 L C -1.074 175.805 176.870 0.014 0.000 1.024 93 L CA -0.783 54.068 54.840 0.019 0.000 0.810 93 L CB 1.215 43.294 42.059 0.033 0.000 1.240 93 L HN 0.589 nan 8.230 nan 0.000 0.427 94 M N 6.355 125.946 119.600 -0.014 0.000 2.114 94 M HA 0.371 4.853 4.480 0.003 0.000 0.332 94 M C -0.696 175.627 176.300 0.039 0.000 1.014 94 M CA -0.581 54.701 55.300 -0.031 0.000 0.956 94 M CB 1.403 33.921 32.600 -0.137 0.000 1.551 94 M HN 0.369 nan 8.290 nan 0.000 0.427 95 I N 5.710 126.341 120.570 0.101 0.000 2.352 95 I HA 0.158 4.330 4.170 0.003 0.000 0.290 95 I C 1.218 177.466 176.117 0.217 0.000 1.036 95 I CA -0.044 61.338 61.300 0.137 0.000 1.336 95 I CB 0.490 38.599 38.000 0.182 0.000 1.407 95 I HN 0.718 nan 8.210 nan 0.000 0.497 96 I N 3.033 123.696 120.570 0.155 0.000 3.974 96 I HA 0.653 4.825 4.170 0.003 0.000 0.334 96 I C 0.610 176.770 176.117 0.071 0.000 1.437 96 I CA -0.206 61.243 61.300 0.249 0.000 1.113 96 I CB 0.295 38.497 38.000 0.336 0.000 1.063 96 I HN 0.632 nan 8.210 nan 0.000 0.400 97 G N 0.260 108.859 108.800 -0.335 0.000 2.408 97 G HA2 0.224 4.186 3.960 0.003 0.000 0.682 97 G HA3 0.224 4.186 3.960 0.003 0.000 0.682 97 G C -0.311 174.338 174.900 -0.419 0.000 1.303 97 G CA -0.571 44.038 45.100 -0.818 0.000 0.966 97 G HN 0.536 nan 8.290 nan 0.000 0.560 98 G N -1.276 107.325 108.800 -0.331 0.000 2.773 98 G HA2 0.724 4.686 3.960 0.003 0.000 0.186 98 G HA3 0.724 4.686 3.960 0.003 0.000 0.186 98 G C 1.664 176.384 174.900 -0.300 0.000 1.411 98 G CA 1.314 46.229 45.100 -0.308 0.000 1.054 98 G HN 1.992 nan 8.290 nan 0.000 0.579 99 A N -0.736 122.095 122.820 0.018 0.000 1.892 99 A HA -0.134 4.188 4.320 0.003 0.000 0.218 99 A C 2.593 180.214 177.584 0.063 0.000 1.188 99 A CA 3.496 55.626 52.037 0.156 0.000 0.631 99 A CB -1.529 17.582 19.000 0.185 0.000 0.822 99 A HN 1.135 nan 8.150 nan 0.000 0.447 100 T N -1.946 112.611 114.554 0.005 0.000 2.833 100 T HA -0.108 4.244 4.350 0.003 0.000 0.269 100 T C 1.684 176.376 174.700 -0.014 0.000 1.054 100 T CA 1.537 63.640 62.100 0.005 0.000 1.135 100 T CB -0.389 68.474 68.868 -0.007 0.000 0.869 100 T HN 0.237 nan 8.240 nan 0.000 0.466 101 I N -0.042 120.478 120.570 -0.084 0.000 2.400 101 I HA 0.067 4.239 4.170 0.003 0.000 0.248 101 I C 2.345 178.453 176.117 -0.014 0.000 1.109 101 I CA 0.627 61.878 61.300 -0.082 0.000 1.425 101 I CB -1.597 36.309 38.000 -0.156 0.000 1.094 101 I HN 0.171 nan 8.210 nan 0.000 0.425 102 Y N 2.012 122.314 120.300 0.004 0.000 2.165 102 Y HA -0.224 4.328 4.550 0.003 0.000 0.286 102 Y C 2.543 178.390 175.900 -0.088 0.000 1.155 102 Y CA 1.095 59.154 58.100 -0.068 0.000 1.164 102 Y CB -1.371 36.947 38.460 -0.236 0.000 0.978 102 Y HN 0.262 nan 8.280 nan 0.000 0.513 103 N N 0.154 118.913 118.700 0.098 0.000 2.104 103 N HA -0.184 4.558 4.740 0.003 0.000 0.190 103 N C 1.709 177.265 175.510 0.077 0.000 1.024 103 N CA 1.575 54.662 53.050 0.061 0.000 0.853 103 N CB -0.522 37.997 38.487 0.055 0.000 1.008 103 N HN 0.521 nan 8.380 nan 0.000 0.424 104 Q N -1.077 118.764 119.800 0.069 0.000 2.297 104 Q HA 0.077 4.419 4.340 0.003 0.000 0.204 104 Q C 1.276 177.328 176.000 0.086 0.000 0.962 104 Q CA 0.707 56.550 55.803 0.066 0.000 0.879 104 Q CB 0.205 28.970 28.738 0.044 0.000 0.947 104 Q HN 0.398 nan 8.270 nan 0.000 0.462 105 C N -0.587 118.779 119.300 0.110 0.000 3.070 105 C HA 0.155 4.617 4.460 0.003 0.000 0.280 105 C C 2.114 177.205 174.990 0.167 0.000 1.264 105 C CA -0.552 58.543 59.018 0.128 0.000 1.690 105 C CB -0.472 27.349 27.740 0.136 0.000 2.049 105 C HN 0.467 nan 8.230 nan 0.000 0.636 106 L N 2.623 123.961 121.223 0.192 0.000 2.042 106 L HA -0.086 4.256 4.340 0.003 0.000 0.210 106 L C 2.505 179.545 176.870 0.282 0.000 1.076 106 L CA 2.563 57.569 54.840 0.276 0.000 0.749 106 L CB -0.698 41.540 42.059 0.297 0.000 0.893 106 L HN 0.283 nan 8.230 nan 0.000 0.432 107 A N -0.946 122.004 122.820 0.218 0.000 2.019 107 A HA 0.026 4.348 4.320 0.003 0.000 0.219 107 A C 2.227 179.802 177.584 -0.016 0.000 1.164 107 A CA 1.527 53.610 52.037 0.077 0.000 0.644 107 A CB -0.853 18.218 19.000 0.119 0.000 0.805 107 A HN 0.567 nan 8.150 nan 0.000 0.449 108 A N -1.087 121.766 122.820 0.056 0.000 2.267 108 A HA 0.650 4.972 4.320 0.003 0.000 0.213 108 A C 1.213 178.844 177.584 0.078 0.000 1.192 108 A CA 0.599 52.661 52.037 0.042 0.000 0.851 108 A CB -0.541 18.490 19.000 0.053 0.000 0.881 108 A HN 0.893 nan 8.150 nan 0.000 0.494 109 A N 0.328 123.235 122.820 0.145 0.000 2.477 109 A HA 0.351 4.673 4.320 0.003 0.000 0.246 109 A C 0.511 178.219 177.584 0.208 0.000 1.078 109 A CA 0.094 52.258 52.037 0.213 0.000 0.770 109 A CB 0.203 19.393 19.000 0.317 0.000 1.011 109 A HN 0.348 nan 8.150 nan 0.000 0.494 110 D N 1.045 121.562 120.400 0.196 0.000 2.216 110 D HA 0.051 4.693 4.640 0.003 0.000 0.208 110 D C 0.482 176.952 176.300 0.283 0.000 0.960 110 D CA 1.105 55.211 54.000 0.176 0.000 0.861 110 D CB 0.302 41.179 40.800 0.130 0.000 0.985 110 D HN 0.586 nan 8.370 nan 0.000 0.493 111 R N -0.103 120.585 120.500 0.313 0.000 2.698 111 R HA 0.599 4.941 4.340 0.003 0.000 0.275 111 R C -0.978 175.471 176.300 0.248 0.000 1.001 111 R CA -0.617 55.658 56.100 0.293 0.000 0.896 111 R CB 2.395 32.832 30.300 0.228 0.000 1.218 111 R HN -0.129 nan 8.270 nan 0.000 0.462 112 L N 2.486 123.737 121.223 0.047 0.000 2.362 112 L HA 0.478 4.820 4.340 0.003 0.000 0.275 112 L C -1.095 175.730 176.870 -0.075 0.000 0.998 112 L CA -0.782 54.018 54.840 -0.067 0.000 0.820 112 L CB 1.628 43.393 42.059 -0.491 0.000 1.270 112 L HN 0.567 nan 8.230 nan 0.000 0.415 113 Y N 4.406 124.635 120.300 -0.119 0.000 2.595 113 Y HA 0.435 4.986 4.550 0.002 0.000 0.336 113 Y C -0.127 175.656 175.900 -0.194 0.000 0.996 113 Y CA -0.528 57.551 58.100 -0.035 0.000 1.260 113 Y CB 0.874 39.477 38.460 0.238 0.000 1.108 113 Y HN 0.329 nan 8.280 nan 0.000 0.509 114 L N 3.704 124.688 121.223 -0.399 0.000 2.313 114 L HA 0.474 4.816 4.340 0.003 0.000 0.283 114 L C -0.151 176.452 176.870 -0.445 0.000 1.013 114 L CA -0.576 53.926 54.840 -0.563 0.000 0.816 114 L CB 1.789 43.341 42.059 -0.844 0.000 1.236 114 L HN 0.470 nan 8.230 nan 0.000 0.419 115 T N 1.749 116.129 114.554 -0.290 0.000 2.767 115 T HA 0.357 4.709 4.350 0.003 0.000 0.288 115 T C -0.390 174.089 174.700 -0.369 0.000 0.963 115 T CA -0.420 61.610 62.100 -0.117 0.000 1.019 115 T CB 0.357 69.235 68.868 0.017 0.000 0.923 115 T HN 0.319 nan 8.240 nan 0.000 0.468 116 H N 3.377 122.428 119.070 -0.033 0.000 2.541 116 H HA 0.402 4.960 4.556 0.003 0.000 0.316 116 H C -0.220 175.084 175.328 -0.040 0.000 1.043 116 H CA -0.411 55.596 56.048 -0.068 0.000 1.232 116 H CB 1.067 30.805 29.762 -0.039 0.000 1.406 116 H HN 0.457 nan 8.280 nan 0.000 0.469 117 I N 2.151 122.677 120.570 -0.072 0.000 2.336 117 I HA 0.051 4.223 4.170 0.003 0.000 0.292 117 I C 0.893 176.951 176.117 -0.099 0.000 0.991 117 I CA -0.400 60.813 61.300 -0.146 0.000 1.227 117 I CB 1.573 39.245 38.000 -0.547 0.000 1.366 117 I HN 0.495 nan 8.210 nan 0.000 0.466 118 E N 7.498 127.689 120.200 -0.015 0.000 1.814 118 E HA 0.319 4.671 4.350 0.003 0.000 0.264 118 E C -1.369 175.193 176.600 -0.063 0.000 1.179 118 E CA -0.321 56.074 56.400 -0.009 0.000 0.972 118 E CB 0.329 30.052 29.700 0.039 0.000 1.077 118 E HN 0.410 nan 8.360 nan 0.000 0.417 119 L N 2.863 124.016 121.223 -0.117 0.000 2.641 119 L HA 0.307 4.649 4.340 0.003 0.000 0.261 119 L C -1.299 175.523 176.870 -0.079 0.000 0.926 119 L CA -0.223 54.513 54.840 -0.173 0.000 0.917 119 L CB 2.229 44.029 42.059 -0.432 0.000 1.361 119 L HN 0.108 nan 8.230 nan 0.000 0.417 120 T N 3.294 117.833 114.554 -0.025 0.000 2.733 120 T HA 0.624 4.976 4.350 0.003 0.000 0.294 120 T C -0.346 174.375 174.700 0.036 0.000 0.956 120 T CA -0.036 62.078 62.100 0.023 0.000 0.987 120 T CB 0.779 69.669 68.868 0.037 0.000 0.920 120 T HN 0.724 nan 8.240 nan 0.000 0.470 121 T N 2.419 117.012 114.554 0.065 0.000 2.900 121 T HA 0.373 4.725 4.350 0.003 0.000 0.303 121 T C -0.863 173.883 174.700 0.077 0.000 1.142 121 T CA -0.797 61.347 62.100 0.073 0.000 1.007 121 T CB 1.673 70.605 68.868 0.107 0.000 1.156 121 T HN 0.684 nan 8.240 nan 0.000 0.490 122 E N 1.125 121.360 120.200 0.058 0.000 2.398 122 E HA 0.500 4.852 4.350 0.003 0.000 0.263 122 E C 0.001 176.589 176.600 -0.019 0.000 1.046 122 E CA -0.205 56.228 56.400 0.056 0.000 0.908 122 E CB 0.358 30.085 29.700 0.044 0.000 0.963 122 E HN 0.764 nan 8.360 nan 0.000 0.431 123 G N 1.767 110.525 108.800 -0.070 0.000 2.658 123 G HA2 0.289 4.251 3.960 0.003 0.000 0.292 123 G HA3 0.289 4.251 3.960 0.003 0.000 0.292 123 G C -0.813 173.794 174.900 -0.489 0.000 1.320 123 G CA -0.375 44.488 45.100 -0.395 0.000 0.933 123 G HN 0.669 nan 8.290 nan 0.000 0.476 124 D N -1.837 118.211 120.400 -0.586 0.000 2.540 124 D HA 0.230 4.872 4.640 0.003 0.000 0.229 124 D C 0.142 176.162 176.300 -0.467 0.000 1.250 124 D CA -0.169 53.587 54.000 -0.407 0.000 0.817 124 D CB 0.750 41.492 40.800 -0.097 0.000 1.060 124 D HN 0.254 nan 8.370 nan 0.000 0.508 125 T N 0.082 114.103 114.554 -0.889 0.000 3.105 125 T HA 0.375 4.727 4.350 0.003 0.000 0.321 125 T C -1.494 172.931 174.700 -0.460 0.000 1.135 125 T CA -0.699 61.193 62.100 -0.348 0.000 1.053 125 T CB 1.515 70.285 68.868 -0.163 0.000 1.133 125 T HN 0.071 nan 8.240 nan 0.000 0.463 126 W N 1.930 123.313 121.300 0.138 0.000 2.936 126 W HA 0.529 5.190 4.660 0.003 0.000 0.338 126 W C -0.471 176.184 176.519 0.228 0.000 1.121 126 W CA -1.409 56.043 57.345 0.179 0.000 1.209 126 W CB 1.591 31.131 29.460 0.133 0.000 1.420 126 W HN 0.592 nan 8.180 nan 0.000 0.516 127 F N 3.821 123.955 119.950 0.306 0.000 2.496 127 F HA 0.201 4.730 4.527 0.002 0.000 0.344 127 F C -1.481 174.460 175.800 0.236 0.000 1.155 127 F CA -1.034 57.079 58.000 0.188 0.000 1.302 127 F CB 0.342 39.363 39.000 0.034 0.000 1.159 127 F HN -0.071 nan 8.300 nan 0.000 0.595 128 P HA -0.043 nan 4.420 nan 0.000 0.271 128 P C -1.172 176.209 177.300 0.134 0.000 1.233 128 P CA -0.011 63.027 63.100 -0.104 0.000 0.789 128 P CB 0.425 31.987 31.700 -0.229 0.000 0.951 129 D N 0.609 121.057 120.400 0.080 0.000 2.600 129 D HA -0.025 4.617 4.640 0.003 0.000 0.226 129 D C 0.869 177.192 176.300 0.038 0.000 1.119 129 D CA -0.157 53.868 54.000 0.041 0.000 1.051 129 D CB -0.831 39.944 40.800 -0.041 0.000 1.106 129 D HN 0.291 nan 8.370 nan 0.000 0.491 130 Y N 0.286 120.690 120.300 0.173 0.000 2.403 130 Y HA 0.036 4.588 4.550 0.003 0.000 0.291 130 Y C 1.360 177.515 175.900 0.425 0.000 1.143 130 Y CA 0.609 58.896 58.100 0.311 0.000 1.257 130 Y CB -0.258 38.353 38.460 0.253 0.000 0.984 130 Y HN 0.105 nan 8.280 nan 0.000 0.550 131 E N 1.554 121.533 120.200 -0.367 0.000 2.511 131 E HA -0.137 4.215 4.350 0.003 0.000 0.196 131 E C 1.817 178.414 176.600 -0.005 0.000 1.066 131 E CA 0.718 57.049 56.400 -0.115 0.000 0.871 131 E CB -0.166 29.361 29.700 -0.287 0.000 0.863 131 E HN 0.913 nan 8.360 nan 0.000 0.520 132 Q N -0.757 118.990 119.800 -0.087 0.000 2.291 132 Q HA -0.122 4.220 4.340 0.003 0.000 0.205 132 Q C 0.281 176.201 176.000 -0.135 0.000 0.970 132 Q CA 0.893 56.589 55.803 -0.178 0.000 0.876 132 Q CB -0.191 28.343 28.738 -0.339 0.000 0.935 132 Q HN 0.277 nan 8.270 nan 0.000 0.455 133 Y N 0.660 121.047 120.300 0.144 0.000 2.519 133 Y HA 0.387 4.940 4.550 0.006 0.000 0.324 133 Y C 0.309 176.126 175.900 -0.139 0.000 1.214 133 Y CA -1.684 56.395 58.100 -0.035 0.000 1.260 133 Y CB 0.938 39.313 38.460 -0.143 0.000 1.311 133 Y HN -0.024 nan 8.280 nan 0.000 0.505 134 N N 0.542 119.130 118.700 -0.187 0.000 2.443 134 N HA 0.252 4.994 4.740 0.003 0.000 0.295 134 N C -1.615 173.598 175.510 -0.495 0.000 1.076 134 N CA -0.452 52.488 53.050 -0.184 0.000 0.919 134 N CB 1.341 39.772 38.487 -0.093 0.000 1.176 134 N HN 0.542 nan 8.380 nan 0.000 0.487 135 W N 0.010 121.379 121.300 0.114 0.000 3.031 135 W HA 0.402 5.064 4.660 0.003 0.000 0.337 135 W C -0.382 176.174 176.519 0.062 0.000 1.187 135 W CA -0.673 56.734 57.345 0.103 0.000 1.166 135 W CB 1.267 30.819 29.460 0.155 0.000 1.437 135 W HN 0.137 nan 8.180 nan 0.000 0.551 136 Q N 1.245 121.210 119.800 0.274 0.000 2.340 136 Q HA 0.285 4.627 4.340 0.003 0.000 0.268 136 Q C -0.907 175.181 176.000 0.147 0.000 1.031 136 Q CA -1.061 54.838 55.803 0.159 0.000 0.804 136 Q CB 2.924 31.719 28.738 0.095 0.000 1.286 136 Q HN 0.457 nan 8.270 nan 0.000 0.448 137 E N 3.220 123.478 120.200 0.097 0.000 2.290 137 E HA 0.119 4.471 4.350 0.003 0.000 0.277 137 E C 0.218 176.836 176.600 0.029 0.000 1.035 137 E CA 0.004 56.430 56.400 0.044 0.000 0.873 137 E CB 0.550 30.262 29.700 0.021 0.000 1.029 137 E HN 0.748 nan 8.360 nan 0.000 0.419 138 I N 0.371 120.947 120.570 0.011 0.000 4.227 138 I HA 0.411 4.583 4.170 0.003 0.000 0.334 138 I C -0.138 175.997 176.117 0.031 0.000 1.341 138 I CA -0.352 60.960 61.300 0.020 0.000 1.123 138 I CB 0.463 38.476 38.000 0.020 0.000 1.097 138 I HN 0.257 nan 8.210 nan 0.000 0.399 139 E N 0.562 120.781 120.200 0.032 0.000 2.392 139 E HA 0.463 4.815 4.350 0.003 0.000 0.279 139 E C -1.650 175.032 176.600 0.137 0.000 0.964 139 E CA -0.777 55.686 56.400 0.104 0.000 0.777 139 E CB 2.525 32.329 29.700 0.175 0.000 1.249 139 E HN 0.315 nan 8.360 nan 0.000 0.449 140 H N 0.567 119.687 119.070 0.084 0.000 3.086 140 H HA 0.421 4.978 4.556 0.003 0.000 0.353 140 H C -1.703 173.694 175.328 0.114 0.000 1.134 140 H CA -0.281 55.811 56.048 0.073 0.000 1.248 140 H CB 1.545 31.305 29.762 -0.003 0.000 1.878 140 H HN 0.404 nan 8.280 nan 0.000 0.527 141 E N 1.823 121.715 120.200 -0.514 0.000 2.356 141 E HA 0.504 4.856 4.350 0.003 0.000 0.275 141 E C -1.265 174.868 176.600 -0.778 0.000 0.904 141 E CA -0.995 55.090 56.400 -0.526 0.000 0.757 141 E CB 2.332 31.885 29.700 -0.244 0.000 1.232 141 E HN 0.641 nan 8.360 nan 0.000 0.442 142 S N 0.704 115.966 115.700 -0.730 0.000 2.566 142 S HA 0.694 5.166 4.470 0.003 0.000 0.298 142 S C -1.290 172.768 174.600 -0.903 0.000 1.083 142 S CA -0.765 57.087 58.200 -0.579 0.000 0.978 142 S CB 0.807 63.869 63.200 -0.230 0.000 1.073 142 S HN 0.458 nan 8.310 nan 0.000 0.491 143 Y N 0.216 120.280 120.300 -0.394 0.000 2.331 143 Y HA 0.655 5.207 4.550 0.003 0.000 0.326 143 Y C 0.349 176.009 175.900 -0.400 0.000 1.020 143 Y CA -0.835 56.966 58.100 -0.498 0.000 1.136 143 Y CB 1.687 39.544 38.460 -1.005 0.000 1.157 143 Y HN 1.066 nan 8.280 nan 0.000 0.444 144 A N 2.145 124.904 122.820 -0.102 0.000 2.322 144 A HA 0.789 5.111 4.320 0.003 0.000 0.269 144 A C 0.270 177.852 177.584 -0.003 0.000 1.094 144 A CA -0.244 51.763 52.037 -0.050 0.000 0.807 144 A CB 0.200 19.181 19.000 -0.031 0.000 1.047 144 A HN 0.906 nan 8.150 nan 0.000 0.487 145 A N 1.487 124.323 122.820 0.027 0.000 2.520 145 A HA 0.476 4.798 4.320 0.003 0.000 0.235 145 A C 0.179 177.784 177.584 0.035 0.000 1.065 145 A CA 0.621 52.688 52.037 0.051 0.000 0.764 145 A CB -0.221 18.804 19.000 0.041 0.000 1.002 145 A HN 1.073 nan 8.150 nan 0.000 0.502 146 D N -0.734 119.690 120.400 0.041 0.000 2.867 146 D HA 0.306 4.948 4.640 0.003 0.000 0.308 146 D C -0.394 175.923 176.300 0.029 0.000 1.202 146 D CA -0.477 53.543 54.000 0.033 0.000 1.035 146 D CB -0.042 40.782 40.800 0.040 0.000 1.427 146 D HN 0.206 nan 8.370 nan 0.000 0.570 147 D N -0.955 119.461 120.400 0.028 0.000 2.371 147 D HA 0.012 4.654 4.640 0.003 0.000 0.221 147 D C 0.807 177.130 176.300 0.039 0.000 0.986 147 D CA 0.661 54.676 54.000 0.026 0.000 0.899 147 D CB 0.258 41.070 40.800 0.020 0.000 0.902 147 D HN 0.325 nan 8.370 nan 0.000 0.530 148 K N -0.166 120.265 120.400 0.051 0.000 2.373 148 K HA 0.150 4.472 4.320 0.003 0.000 0.200 148 K C -0.038 176.615 176.600 0.088 0.000 1.054 148 K CA -0.009 56.325 56.287 0.077 0.000 1.065 148 K CB 0.945 33.483 32.500 0.062 0.000 0.886 148 K HN -0.048 nan 8.250 nan 0.000 0.546 149 N N 1.294 120.030 118.700 0.060 0.000 2.558 149 N HA 0.121 4.863 4.740 0.003 0.000 0.285 149 N C -2.559 172.946 175.510 -0.008 0.000 1.112 149 N CA -1.016 52.062 53.050 0.047 0.000 0.857 149 N CB 2.095 40.648 38.487 0.109 0.000 1.376 149 N HN -0.125 nan 8.380 nan 0.000 0.526 150 P HA 0.026 nan 4.420 nan 0.000 0.249 150 P C -0.483 176.575 177.300 -0.404 0.000 1.229 150 P CA 0.809 63.725 63.100 -0.307 0.000 0.788 150 P CB 0.357 31.794 31.700 -0.438 0.000 1.072 151 H N -0.352 118.779 119.070 0.102 0.000 2.690 151 H HA 0.288 4.846 4.556 0.003 0.000 0.368 151 H C 0.376 175.788 175.328 0.140 0.000 1.150 151 H CA -0.845 55.254 56.048 0.086 0.000 1.174 151 H CB 1.036 30.818 29.762 0.033 0.000 1.684 151 H HN -0.095 nan 8.280 nan 0.000 0.538 152 N N 1.724 120.549 118.700 0.208 0.000 2.479 152 N HA 0.060 4.802 4.740 0.003 0.000 0.257 152 N C -0.337 175.304 175.510 0.218 0.000 1.232 152 N CA 0.393 53.524 53.050 0.134 0.000 0.920 152 N CB 0.637 39.164 38.487 0.068 0.000 1.105 152 N HN 0.542 nan 8.380 nan 0.000 0.444 153 Y N -2.033 118.321 120.300 0.091 0.000 2.625 153 Y HA 0.643 5.195 4.550 0.003 0.000 0.338 153 Y C -0.568 175.430 175.900 0.163 0.000 1.123 153 Y CA -1.429 56.718 58.100 0.078 0.000 1.046 153 Y CB 1.311 39.775 38.460 0.007 0.000 1.299 153 Y HN 0.512 nan 8.280 nan 0.000 0.464 154 R N 1.175 121.838 120.500 0.273 0.000 2.808 154 R HA 0.749 5.091 4.340 0.003 0.000 0.272 154 R C -2.308 174.165 176.300 0.288 0.000 0.995 154 R CA -0.730 55.474 56.100 0.174 0.000 0.917 154 R CB 2.558 32.912 30.300 0.090 0.000 1.217 154 R HN 0.762 nan 8.270 nan 0.000 0.471 155 F N 0.893 120.872 119.950 0.049 0.000 2.495 155 F HA 0.598 5.126 4.527 0.002 0.000 0.327 155 F C -1.036 174.769 175.800 0.008 0.000 1.103 155 F CA -0.450 57.591 58.000 0.069 0.000 0.949 155 F CB 2.352 41.444 39.000 0.153 0.000 1.142 155 F HN 0.653 nan 8.300 nan 0.000 0.457 156 S N 6.515 121.556 115.700 -1.098 0.000 2.557 156 S HA 0.661 5.133 4.470 0.003 0.000 0.291 156 S C -1.988 171.935 174.600 -1.129 0.000 1.116 156 S CA -0.649 57.097 58.200 -0.757 0.000 0.992 156 S CB 1.227 64.275 63.200 -0.253 0.000 1.028 156 S HN 0.779 nan 8.310 nan 0.000 0.484 157 L N 6.238 127.037 121.223 -0.706 0.000 2.265 157 L HA 0.636 4.978 4.340 0.003 0.000 0.289 157 L C -1.364 175.355 176.870 -0.252 0.000 1.033 157 L CA -0.261 54.282 54.840 -0.496 0.000 0.814 157 L CB 0.635 42.512 42.059 -0.303 0.000 1.203 157 L HN 0.698 nan 8.230 nan 0.000 0.423 158 L N 4.465 125.561 121.223 -0.211 0.000 2.334 158 L HA 0.587 4.929 4.340 0.003 0.000 0.276 158 L C -0.182 176.799 176.870 0.184 0.000 1.014 158 L CA -0.576 54.262 54.840 -0.004 0.000 0.815 158 L CB 1.910 43.895 42.059 -0.124 0.000 1.268 158 L HN 0.596 nan 8.230 nan 0.000 0.428 159 E N 2.280 122.657 120.200 0.295 0.000 2.183 159 E HA 0.341 4.693 4.350 0.003 0.000 0.271 159 E C -0.742 176.071 176.600 0.355 0.000 0.919 159 E CA -1.055 55.529 56.400 0.308 0.000 0.781 159 E CB 1.803 31.590 29.700 0.146 0.000 1.140 159 E HN 0.365 nan 8.360 nan 0.000 0.402 160 R N 2.691 123.306 120.500 0.190 0.000 2.491 160 R HA 0.205 4.547 4.340 0.003 0.000 0.283 160 R C -1.152 175.007 176.300 -0.236 0.000 1.072 160 R CA 0.030 55.901 56.100 -0.380 0.000 1.048 160 R CB 0.565 30.608 30.300 -0.427 0.000 0.983 160 R HN 0.307 nan 8.270 nan 0.000 0.450 161 V N 0.000 119.729 119.914 -0.308 0.000 2.409 161 V HA 0.000 4.122 4.120 0.003 0.000 0.244 161 V CA 0.000 62.196 62.300 -0.174 0.000 1.235 161 V CB 0.000 31.758 31.823 -0.108 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556