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 1wkp_1_B DATA FIRST_RESID 6 DATA SEQUENCE RDPLIVSRVV GDVLDPFNRS ITLKVTYGQR EVTNGLNLRP SQVQNKPRVE DATA SEQUENCE IGGEDLRNFY TLVMVDPDVP SPSNPHLREY LHWLVTDIPA TTGTTFGNEI DATA SEQUENCE VSYENPSPTA GIHRVVFILF RQLGRQTVYA PGWRQNFNTR EFAEIYNLGL DATA SEQUENCE PVAAVFYNSQ RE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.309 176.300 0.015 0.000 0.893 6 R CA 0.000 56.106 56.100 0.011 0.000 0.921 6 R CB 0.000 30.307 30.300 0.011 0.000 0.687 7 D N -0.739 119.670 120.400 0.015 0.000 2.414 7 D HA 0.454 5.094 4.640 0.001 0.000 0.241 7 D C -1.919 174.418 176.300 0.061 0.000 1.008 7 D CA -1.540 52.476 54.000 0.026 0.000 1.001 7 D CB 2.694 43.494 40.800 0.001 0.000 1.277 7 D HN -0.104 nan 8.370 nan 0.000 0.538 8 P HA -0.069 nan 4.420 nan 0.000 0.217 8 P C 1.521 178.965 177.300 0.239 0.000 1.148 8 P CA 1.111 64.319 63.100 0.180 0.000 0.828 8 P CB 0.162 31.977 31.700 0.192 0.000 0.783 9 L N -2.234 119.096 121.223 0.178 0.000 2.395 9 L HA -0.015 4.326 4.340 0.001 0.000 0.218 9 L C 2.167 179.066 176.870 0.047 0.000 1.130 9 L CA 0.729 55.652 54.840 0.138 0.000 0.826 9 L CB -0.354 41.805 42.059 0.167 0.000 0.941 9 L HN -0.018 nan 8.230 nan 0.000 0.451 10 I N -1.377 119.220 120.570 0.045 0.000 2.429 10 I HA -0.143 4.028 4.170 0.001 0.000 0.247 10 I C 2.319 178.446 176.117 0.018 0.000 1.099 10 I CA 0.427 61.742 61.300 0.024 0.000 1.422 10 I CB 0.068 38.079 38.000 0.019 0.000 1.112 10 I HN -0.098 nan 8.210 nan 0.000 0.430 11 V N 0.887 120.823 119.914 0.037 0.000 2.392 11 V HA -0.266 3.854 4.120 0.001 0.000 0.249 11 V C 2.418 178.527 176.094 0.024 0.000 1.059 11 V CA 2.307 64.631 62.300 0.040 0.000 1.051 11 V CB -0.842 31.020 31.823 0.064 0.000 0.658 11 V HN 0.600 nan 8.190 nan 0.000 0.455 12 S N -0.917 114.785 115.700 0.004 0.000 2.558 12 S HA 0.018 4.489 4.470 0.001 0.000 0.217 12 S C 1.067 175.577 174.600 -0.151 0.000 0.975 12 S CA 0.101 58.248 58.200 -0.088 0.000 0.912 12 S CB -0.222 62.811 63.200 -0.279 0.000 0.776 12 S HN 0.601 nan 8.310 nan 0.000 0.526 13 R N -0.603 119.843 120.500 -0.091 0.000 3.875 13 R HA -0.132 4.208 4.340 0.001 0.000 0.321 13 R C 0.637 176.879 176.300 -0.098 0.000 1.196 13 R CA 0.647 56.706 56.100 -0.068 0.000 0.868 13 R CB -2.621 27.650 30.300 -0.049 0.000 1.333 13 R HN 0.418 nan 8.270 nan 0.000 0.522 14 V N 0.236 120.053 119.914 -0.162 0.000 2.270 14 V HA -0.138 3.982 4.120 0.001 0.000 0.245 14 V C 1.382 177.474 176.094 -0.003 0.000 1.043 14 V CA 1.942 64.158 62.300 -0.140 0.000 1.014 14 V CB 0.039 31.725 31.823 -0.227 0.000 0.645 14 V HN 0.193 nan 8.190 nan 0.000 0.447 15 V N 0.946 120.888 119.914 0.047 0.000 2.397 15 V HA 0.557 4.678 4.120 0.001 0.000 0.262 15 V C 0.993 177.117 176.094 0.050 0.000 1.047 15 V CA 1.231 63.591 62.300 0.100 0.000 1.003 15 V CB -0.292 31.610 31.823 0.132 0.000 1.037 15 V HN 0.665 nan 8.190 nan 0.000 0.480 16 G N 4.306 113.135 108.800 0.048 0.000 2.650 16 G HA2 -0.165 3.796 3.960 0.001 0.000 0.193 16 G HA3 -0.165 3.796 3.960 0.001 0.000 0.193 16 G C 0.547 175.460 174.900 0.021 0.000 2.403 16 G CA 0.204 45.321 45.100 0.029 0.000 1.493 16 G HN 0.526 nan 8.290 nan 0.000 0.459 17 D N 0.646 121.047 120.400 0.003 0.000 2.117 17 D HA 0.070 4.710 4.640 0.001 0.000 0.198 17 D C 2.539 178.848 176.300 0.015 0.000 0.982 17 D CA 1.934 55.933 54.000 -0.002 0.000 0.828 17 D CB 0.054 40.838 40.800 -0.028 0.000 0.967 17 D HN 0.353 nan 8.370 nan 0.000 0.464 18 V N -0.535 119.393 119.914 0.022 0.000 2.854 18 V HA 0.178 4.298 4.120 0.001 0.000 0.236 18 V C 0.934 177.073 176.094 0.075 0.000 1.157 18 V CA 0.299 62.628 62.300 0.048 0.000 1.187 18 V CB 0.451 32.299 31.823 0.041 0.000 0.949 18 V HN -0.021 nan 8.190 nan 0.000 0.488 19 L N 0.100 121.371 121.223 0.079 0.000 2.333 19 L HA 0.583 4.924 4.340 0.001 0.000 0.269 19 L C -0.814 176.131 176.870 0.125 0.000 1.010 19 L CA -0.758 54.141 54.840 0.100 0.000 0.818 19 L CB 1.703 43.813 42.059 0.085 0.000 1.306 19 L HN 0.081 nan 8.230 nan 0.000 0.430 20 D N 1.506 121.989 120.400 0.137 0.000 2.354 20 D HA 0.258 4.899 4.640 0.001 0.000 0.247 20 D C -2.272 174.175 176.300 0.244 0.000 1.138 20 D CA -1.116 52.974 54.000 0.150 0.000 0.958 20 D CB 0.766 41.644 40.800 0.129 0.000 1.144 20 D HN 0.216 nan 8.370 nan 0.000 0.458 21 P HA 0.101 nan 4.420 nan 0.000 0.264 21 P C -0.728 176.742 177.300 0.284 0.000 1.193 21 P CA 0.104 63.321 63.100 0.194 0.000 0.763 21 P CB 0.048 31.803 31.700 0.092 0.000 0.810 22 F N 0.041 120.013 119.950 0.036 0.000 2.711 22 F HA 0.604 5.132 4.527 0.001 0.000 0.313 22 F C -1.332 174.486 175.800 0.030 0.000 1.141 22 F CA -1.583 56.439 58.000 0.036 0.000 0.941 22 F CB 1.097 40.118 39.000 0.035 0.000 1.349 22 F HN 0.046 nan 8.300 nan 0.000 0.464 23 N N 1.534 120.232 118.700 -0.003 0.000 2.444 23 N HA 0.342 5.083 4.740 0.001 0.000 0.262 23 N C -1.002 174.509 175.510 0.002 0.000 0.974 23 N CA -0.541 52.446 53.050 -0.105 0.000 0.933 23 N CB 0.991 39.475 38.487 -0.005 0.000 1.137 23 N HN 0.666 nan 8.380 nan 0.000 0.498 24 R N 1.354 121.770 120.500 -0.139 0.000 2.538 24 R HA 0.029 4.369 4.340 0.001 0.000 0.282 24 R C 0.645 176.987 176.300 0.070 0.000 1.009 24 R CA 0.560 56.696 56.100 0.060 0.000 1.063 24 R CB 0.302 30.596 30.300 -0.010 0.000 0.945 24 R HN 0.775 nan 8.270 nan 0.000 0.414 25 S N 2.127 117.890 115.700 0.106 0.000 2.691 25 S HA 0.123 4.594 4.470 0.001 0.000 0.258 25 S C 0.530 175.153 174.600 0.039 0.000 1.078 25 S CA -0.529 57.711 58.200 0.067 0.000 1.000 25 S CB 0.074 63.326 63.200 0.086 0.000 0.942 25 S HN 0.615 nan 8.310 nan 0.000 0.521 26 I N 0.517 121.105 120.570 0.030 0.000 2.785 26 I HA 0.665 4.835 4.170 0.001 0.000 0.302 26 I C -0.798 175.288 176.117 -0.052 0.000 1.069 26 I CA -0.732 60.548 61.300 -0.033 0.000 1.045 26 I CB 1.890 39.835 38.000 -0.092 0.000 1.236 26 I HN -0.204 nan 8.210 nan 0.000 0.429 27 T N 5.535 120.044 114.554 -0.075 0.000 2.933 27 T HA 0.262 4.612 4.350 0.001 0.000 0.306 27 T C -0.441 174.209 174.700 -0.083 0.000 1.045 27 T CA 0.476 62.534 62.100 -0.070 0.000 1.143 27 T CB 0.199 69.018 68.868 -0.081 0.000 1.003 27 T HN 0.478 nan 8.240 nan 0.000 0.540 28 L N 4.319 125.511 121.223 -0.052 0.000 2.491 28 L HA 0.449 4.789 4.340 0.001 0.000 0.267 28 L C -1.074 175.761 176.870 -0.059 0.000 0.971 28 L CA -0.364 54.443 54.840 -0.054 0.000 0.857 28 L CB 1.297 43.348 42.059 -0.013 0.000 1.226 28 L HN 0.379 nan 8.230 nan 0.000 0.408 29 K N 4.914 125.263 120.400 -0.085 0.000 2.450 29 K HA 0.646 4.966 4.320 0.001 0.000 0.257 29 K C -1.365 175.147 176.600 -0.147 0.000 0.953 29 K CA -0.654 55.576 56.287 -0.095 0.000 0.844 29 K CB 2.588 35.041 32.500 -0.078 0.000 1.103 29 K HN 0.383 nan 8.250 nan 0.000 0.429 30 V N 2.565 122.360 119.914 -0.198 0.000 2.417 30 V HA 0.424 4.545 4.120 0.001 0.000 0.291 30 V C -0.191 175.757 176.094 -0.243 0.000 1.024 30 V CA -0.576 61.530 62.300 -0.324 0.000 0.861 30 V CB 1.753 33.200 31.823 -0.627 0.000 0.985 30 V HN 0.709 nan 8.190 nan 0.000 0.436 31 T N 4.474 118.865 114.554 -0.272 0.000 2.879 31 T HA 0.541 4.892 4.350 0.001 0.000 0.290 31 T C -1.209 173.338 174.700 -0.256 0.000 0.993 31 T CA -0.342 61.650 62.100 -0.181 0.000 0.975 31 T CB 0.951 69.750 68.868 -0.115 0.000 0.981 31 T HN 0.412 nan 8.240 nan 0.000 0.439 32 Y N 2.343 122.572 120.300 -0.118 0.000 2.417 32 Y HA 0.501 5.051 4.550 0.001 0.000 0.336 32 Y C 1.357 177.200 175.900 -0.096 0.000 0.961 32 Y CA 0.574 58.603 58.100 -0.118 0.000 1.215 32 Y CB 1.051 39.425 38.460 -0.143 0.000 1.120 32 Y HN 1.070 nan 8.280 nan 0.000 0.499 33 G N 2.781 111.605 108.800 0.041 0.000 2.634 33 G HA2 -0.394 3.567 3.960 0.001 0.000 0.318 33 G HA3 -0.394 3.567 3.960 0.001 0.000 0.318 33 G C 0.866 175.763 174.900 -0.005 0.000 1.207 33 G CA 0.825 45.931 45.100 0.010 0.000 0.987 33 G HN 0.593 nan 8.290 nan 0.000 0.547 34 Q N 0.718 120.515 119.800 -0.004 0.000 2.282 34 Q HA 0.177 4.517 4.340 0.001 0.000 0.206 34 Q C 0.653 176.645 176.000 -0.013 0.000 0.878 34 Q CA -0.098 55.698 55.803 -0.013 0.000 0.944 34 Q CB 0.365 29.094 28.738 -0.015 0.000 1.100 34 Q HN 0.429 nan 8.270 nan 0.000 0.509 35 R N 1.420 121.918 120.500 -0.003 0.000 2.198 35 R HA 0.205 4.546 4.340 0.001 0.000 0.339 35 R C -0.518 175.780 176.300 -0.002 0.000 1.020 35 R CA -0.197 55.898 56.100 -0.008 0.000 0.864 35 R CB 0.955 31.242 30.300 -0.021 0.000 1.105 35 R HN 0.135 nan 8.270 nan 0.000 0.463 36 E N 2.799 122.987 120.200 -0.020 0.000 2.324 36 E HA 0.056 4.406 4.350 0.001 0.000 0.271 36 E C -0.375 176.214 176.600 -0.018 0.000 1.028 36 E CA -0.342 56.041 56.400 -0.029 0.000 0.890 36 E CB 1.059 30.739 29.700 -0.034 0.000 1.004 36 E HN 0.215 nan 8.360 nan 0.000 0.431 37 V N 5.298 125.206 119.914 -0.010 0.000 2.450 37 V HA 0.024 4.144 4.120 0.001 0.000 0.281 37 V C 0.556 176.653 176.094 0.006 0.000 1.019 37 V CA 0.314 62.632 62.300 0.030 0.000 1.062 37 V CB 0.292 32.180 31.823 0.108 0.000 0.979 37 V HN 0.745 nan 8.190 nan 0.000 0.477 38 T N 1.429 115.974 114.554 -0.016 0.000 2.912 38 T HA 0.413 4.763 4.350 0.001 0.000 0.288 38 T C -0.166 174.459 174.700 -0.124 0.000 1.030 38 T CA -0.981 61.093 62.100 -0.045 0.000 1.020 38 T CB 0.826 69.670 68.868 -0.040 0.000 1.056 38 T HN 0.546 nan 8.240 nan 0.000 0.480 39 N N 0.926 119.526 118.700 -0.168 0.000 2.374 39 N HA 0.353 5.094 4.740 0.001 0.000 0.269 39 N C 1.342 176.516 175.510 -0.560 0.000 1.310 39 N CA 1.038 53.821 53.050 -0.445 0.000 0.877 39 N CB -0.001 38.385 38.487 -0.168 0.000 1.096 39 N HN 1.133 nan 8.380 nan 0.000 0.484 40 G N 1.557 109.721 108.800 -1.059 0.000 2.157 40 G HA2 -0.283 3.677 3.960 0.001 0.000 0.248 40 G HA3 -0.283 3.677 3.960 0.001 0.000 0.248 40 G C 0.051 174.875 174.900 -0.127 0.000 0.979 40 G CA -0.359 44.467 45.100 -0.456 0.000 0.650 40 G HN 0.510 nan 8.290 nan 0.000 0.529 41 L N 1.317 122.472 121.223 -0.113 0.000 2.490 41 L HA 0.459 4.799 4.340 0.001 0.000 0.274 41 L C 0.114 177.014 176.870 0.049 0.000 1.201 41 L CA -0.519 54.308 54.840 -0.021 0.000 0.869 41 L CB 0.358 42.400 42.059 -0.028 0.000 1.123 41 L HN 0.171 nan 8.230 nan 0.000 0.484 42 N N 6.067 124.788 118.700 0.035 0.000 2.411 42 N HA 0.346 5.086 4.740 0.001 0.000 0.259 42 N C -0.992 174.520 175.510 0.002 0.000 1.103 42 N CA 0.036 53.118 53.050 0.053 0.000 0.954 42 N CB 0.709 39.218 38.487 0.037 0.000 1.085 42 N HN 0.535 nan 8.380 nan 0.000 0.485 43 L N 2.186 123.415 121.223 0.011 0.000 2.365 43 L HA 0.482 4.822 4.340 0.001 0.000 0.273 43 L C 0.672 177.499 176.870 -0.072 0.000 1.000 43 L CA -0.810 53.952 54.840 -0.131 0.000 0.819 43 L CB 2.153 43.941 42.059 -0.452 0.000 1.284 43 L HN 0.243 nan 8.230 nan 0.000 0.418 44 R N 2.635 123.073 120.500 -0.103 0.000 2.490 44 R HA 0.209 4.550 4.340 0.001 0.000 0.278 44 R C -1.600 174.648 176.300 -0.087 0.000 1.069 44 R CA -1.541 54.517 56.100 -0.070 0.000 1.080 44 R CB 0.861 31.124 30.300 -0.062 0.000 1.030 44 R HN 0.305 nan 8.270 nan 0.000 0.491 45 P HA -0.218 nan 4.420 nan 0.000 0.217 45 P C 0.945 178.209 177.300 -0.061 0.000 1.148 45 P CA 1.476 64.542 63.100 -0.057 0.000 0.828 45 P CB 0.187 31.856 31.700 -0.052 0.000 0.783 46 S N -1.459 114.205 115.700 -0.060 0.000 2.481 46 S HA -0.129 4.342 4.470 0.001 0.000 0.231 46 S C 1.792 176.350 174.600 -0.070 0.000 0.996 46 S CA 0.738 58.907 58.200 -0.051 0.000 0.942 46 S CB -0.904 62.272 63.200 -0.040 0.000 0.768 46 S HN 0.267 nan 8.310 nan 0.000 0.520 47 Q N 0.603 120.330 119.800 -0.122 0.000 2.402 47 Q HA 0.162 4.502 4.340 0.001 0.000 0.206 47 Q C 1.422 177.263 176.000 -0.264 0.000 0.919 47 Q CA 0.888 56.590 55.803 -0.168 0.000 0.923 47 Q CB 0.364 28.979 28.738 -0.205 0.000 1.048 47 Q HN 0.697 nan 8.270 nan 0.000 0.515 48 V N -3.060 116.684 119.914 -0.283 0.000 3.121 48 V HA 0.154 4.275 4.120 0.001 0.000 0.344 48 V C 1.331 177.476 176.094 0.085 0.000 1.390 48 V CA -0.130 61.965 62.300 -0.342 0.000 1.177 48 V CB 0.202 31.705 31.823 -0.534 0.000 1.163 48 V HN 0.121 nan 8.190 nan 0.000 0.484 49 Q N 1.623 121.457 119.800 0.055 0.000 2.152 49 Q HA -0.115 4.226 4.340 0.001 0.000 0.206 49 Q C 0.335 176.442 176.000 0.179 0.000 0.985 49 Q CA 1.953 57.820 55.803 0.106 0.000 0.863 49 Q CB 0.028 28.792 28.738 0.043 0.000 0.904 49 Q HN 0.840 nan 8.270 nan 0.000 0.422 50 N N 0.256 119.023 118.700 0.111 0.000 2.459 50 N HA 0.154 4.895 4.740 0.001 0.000 0.288 50 N C -1.289 173.998 175.510 -0.371 0.000 1.186 50 N CA -0.642 52.385 53.050 -0.038 0.000 0.917 50 N CB 1.016 39.469 38.487 -0.057 0.000 1.219 50 N HN -0.009 nan 8.380 nan 0.000 0.525 51 K N 0.369 120.235 120.400 -0.890 0.000 2.382 51 K HA 0.263 4.584 4.320 0.001 0.000 0.275 51 K C -2.426 173.668 176.600 -0.842 0.000 1.009 51 K CA -1.088 54.228 56.287 -1.619 0.000 0.970 51 K CB 0.020 31.648 32.500 -1.455 0.000 0.934 51 K HN 0.279 nan 8.250 nan 0.000 0.479 52 P HA 0.108 nan 4.420 nan 0.000 0.276 52 P C -0.771 176.316 177.300 -0.354 0.000 1.261 52 P CA -0.582 62.023 63.100 -0.825 0.000 0.800 52 P CB 0.624 31.517 31.700 -1.345 0.000 1.066 53 R N 0.128 120.469 120.500 -0.264 0.000 2.390 53 R HA 0.409 4.749 4.340 0.001 0.000 0.291 53 R C -0.640 175.596 176.300 -0.106 0.000 1.070 53 R CA -0.561 55.470 56.100 -0.115 0.000 1.014 53 R CB 0.448 30.695 30.300 -0.089 0.000 1.007 53 R HN 0.292 nan 8.270 nan 0.000 0.466 54 V N 3.481 123.383 119.914 -0.020 0.000 2.443 54 V HA 0.238 4.358 4.120 0.001 0.000 0.293 54 V C 0.010 176.083 176.094 -0.035 0.000 1.021 54 V CA -0.658 61.615 62.300 -0.044 0.000 0.848 54 V CB 1.880 33.695 31.823 -0.013 0.000 0.998 54 V HN 0.651 nan 8.190 nan 0.000 0.424 55 E N 4.362 124.523 120.200 -0.065 0.000 2.204 55 E HA 0.673 5.024 4.350 0.001 0.000 0.276 55 E C -0.797 175.746 176.600 -0.094 0.000 0.974 55 E CA -0.565 55.794 56.400 -0.069 0.000 0.815 55 E CB 2.610 32.267 29.700 -0.071 0.000 1.119 55 E HN 0.745 nan 8.360 nan 0.000 0.393 56 I N -1.332 119.166 120.570 -0.119 0.000 2.957 56 I HA 0.757 4.927 4.170 0.001 0.000 0.310 56 I C 0.272 176.266 176.117 -0.206 0.000 1.063 56 I CA -0.751 60.442 61.300 -0.177 0.000 1.033 56 I CB 1.953 39.816 38.000 -0.228 0.000 1.230 56 I HN 0.509 nan 8.210 nan 0.000 0.447 57 G N 1.061 109.712 108.800 -0.248 0.000 2.736 57 G HA2 0.827 4.788 3.960 0.001 0.000 0.229 57 G HA3 0.827 4.788 3.960 0.001 0.000 0.229 57 G C -0.273 174.461 174.900 -0.277 0.000 1.380 57 G CA -0.675 44.299 45.100 -0.211 0.000 1.040 57 G HN 1.448 nan 8.290 nan 0.000 0.568 58 G N -2.279 106.420 108.800 -0.168 0.000 2.353 58 G HA2 0.284 4.245 3.960 0.001 0.000 0.308 58 G HA3 0.284 4.245 3.960 0.001 0.000 0.308 58 G C -0.248 174.634 174.900 -0.030 0.000 1.418 58 G CA 0.382 45.427 45.100 -0.091 0.000 0.966 58 G HN 0.583 nan 8.290 nan 0.000 0.638 59 E N -1.155 119.057 120.200 0.019 0.000 2.538 59 E HA 0.079 4.430 4.350 0.001 0.000 0.188 59 E C -0.213 176.387 176.600 0.000 0.000 1.014 59 E CA -0.363 56.041 56.400 0.005 0.000 1.140 59 E CB 0.444 30.155 29.700 0.019 0.000 1.262 59 E HN 0.396 nan 8.360 nan 0.000 0.488 60 D N 1.390 121.800 120.400 0.015 0.000 2.371 60 D HA 0.026 4.667 4.640 0.001 0.000 0.256 60 D C 1.089 177.372 176.300 -0.029 0.000 1.193 60 D CA 0.148 54.144 54.000 -0.006 0.000 0.881 60 D CB 1.174 41.974 40.800 -0.000 0.000 1.143 60 D HN 0.183 nan 8.370 nan 0.000 0.473 61 L N 3.773 124.962 121.223 -0.057 0.000 2.362 61 L HA -0.067 4.273 4.340 0.001 0.000 0.219 61 L C 2.174 178.939 176.870 -0.175 0.000 1.134 61 L CA 0.642 55.421 54.840 -0.100 0.000 0.807 61 L CB -0.042 41.965 42.059 -0.086 0.000 0.927 61 L HN 0.279 nan 8.230 nan 0.000 0.447 62 R N -0.638 119.776 120.500 -0.144 0.000 2.275 62 R HA 0.031 4.372 4.340 0.001 0.000 0.199 62 R C 0.243 176.364 176.300 -0.297 0.000 0.989 62 R CA -0.082 55.908 56.100 -0.182 0.000 1.016 62 R CB -0.248 30.021 30.300 -0.053 0.000 0.918 62 R HN 0.305 nan 8.270 nan 0.000 0.473 63 N N 0.889 119.442 118.700 -0.245 0.000 2.508 63 N HA 0.107 4.847 4.740 0.001 0.000 0.264 63 N C -0.709 174.526 175.510 -0.458 0.000 1.216 63 N CA 0.504 53.403 53.050 -0.253 0.000 0.943 63 N CB 0.480 38.864 38.487 -0.170 0.000 1.113 63 N HN -0.112 nan 8.380 nan 0.000 0.447 64 F N 0.899 120.719 119.950 -0.216 0.000 2.538 64 F HA 0.458 4.985 4.527 0.001 0.000 0.325 64 F C -0.273 175.320 175.800 -0.344 0.000 1.066 64 F CA -0.644 57.287 58.000 -0.115 0.000 0.946 64 F CB 1.136 40.100 39.000 -0.060 0.000 1.199 64 F HN 0.296 nan 8.300 nan 0.000 0.473 65 Y N -0.433 119.994 120.300 0.212 0.000 2.536 65 Y HA 0.581 5.132 4.550 0.001 0.000 0.347 65 Y C -0.162 175.821 175.900 0.138 0.000 1.000 65 Y CA -1.023 57.165 58.100 0.147 0.000 1.051 65 Y CB 2.413 40.924 38.460 0.086 0.000 1.259 65 Y HN 0.362 nan 8.280 nan 0.000 0.468 66 T N 3.243 117.980 114.554 0.305 0.000 2.807 66 T HA 0.502 4.853 4.350 0.001 0.000 0.279 66 T C -1.513 173.347 174.700 0.266 0.000 0.993 66 T CA -0.501 61.741 62.100 0.238 0.000 0.970 66 T CB 0.852 69.855 68.868 0.226 0.000 0.950 66 T HN 0.402 nan 8.240 nan 0.000 0.441 67 L N 5.102 126.395 121.223 0.116 0.000 2.307 67 L HA 0.778 5.118 4.340 0.001 0.000 0.284 67 L C -1.056 175.832 176.870 0.031 0.000 1.023 67 L CA -0.396 54.483 54.840 0.066 0.000 0.810 67 L CB 1.282 43.295 42.059 -0.076 0.000 1.231 67 L HN 0.411 nan 8.230 nan 0.000 0.423 68 V N 5.960 125.942 119.914 0.114 0.000 2.555 68 V HA 0.524 4.644 4.120 0.001 0.000 0.302 68 V C -0.218 175.902 176.094 0.043 0.000 1.038 68 V CA -0.548 61.776 62.300 0.040 0.000 0.887 68 V CB 1.714 33.623 31.823 0.143 0.000 0.991 68 V HN 0.865 nan 8.190 nan 0.000 0.434 69 M N 6.649 126.244 119.600 -0.010 0.000 2.085 69 M HA 0.719 5.199 4.480 0.001 0.000 0.309 69 M C -1.388 174.871 176.300 -0.068 0.000 0.947 69 M CA -0.518 54.729 55.300 -0.089 0.000 0.918 69 M CB 1.387 34.010 32.600 0.038 0.000 1.504 69 M HN 0.634 nan 8.290 nan 0.000 0.420 70 V N 0.985 120.856 119.914 -0.071 0.000 3.001 70 V HA 0.707 4.828 4.120 0.001 0.000 0.314 70 V C -1.237 174.904 176.094 0.077 0.000 1.099 70 V CA -0.674 61.640 62.300 0.024 0.000 0.989 70 V CB 2.011 33.860 31.823 0.043 0.000 1.040 70 V HN 0.798 nan 8.190 nan 0.000 0.434 71 D N 3.450 123.963 120.400 0.190 0.000 2.441 71 D HA 0.496 5.137 4.640 0.001 0.000 0.231 71 D C -1.863 174.467 176.300 0.050 0.000 1.073 71 D CA -2.177 51.903 54.000 0.133 0.000 0.850 71 D CB 2.350 43.323 40.800 0.288 0.000 1.062 71 D HN 0.434 nan 8.370 nan 0.000 0.524 72 P HA 0.053 nan 4.420 nan 0.000 0.237 72 P C -0.176 177.053 177.300 -0.117 0.000 1.178 72 P CA 0.404 63.480 63.100 -0.040 0.000 0.766 72 P CB 0.556 32.227 31.700 -0.048 0.000 0.876 73 D N -0.040 120.209 120.400 -0.251 0.000 2.755 73 D HA 0.149 4.789 4.640 0.001 0.000 0.257 73 D C -0.117 175.833 176.300 -0.583 0.000 1.291 73 D CA -0.140 53.599 54.000 -0.436 0.000 0.836 73 D CB 0.898 41.353 40.800 -0.574 0.000 1.059 73 D HN 0.007 nan 8.370 nan 0.000 0.486 74 V N 2.455 122.199 119.914 -0.282 0.000 2.427 74 V HA 0.193 4.313 4.120 0.001 0.000 0.286 74 V C -1.283 174.679 176.094 -0.220 0.000 1.034 74 V CA -1.335 60.867 62.300 -0.164 0.000 0.893 74 V CB 2.087 33.869 31.823 -0.068 0.000 0.982 74 V HN -0.041 nan 8.190 nan 0.000 0.452 75 P HA 0.007 nan 4.420 nan 0.000 0.231 75 P C 0.346 177.682 177.300 0.061 0.000 1.168 75 P CA 0.760 63.822 63.100 -0.064 0.000 0.779 75 P CB 0.556 32.218 31.700 -0.064 0.000 0.844 76 S N -2.209 113.479 115.700 -0.020 0.000 2.533 76 S HA 0.494 4.965 4.470 0.001 0.000 0.271 76 S C -2.619 171.941 174.600 -0.066 0.000 1.143 76 S CA -1.406 56.811 58.200 0.027 0.000 0.891 76 S CB 1.831 65.071 63.200 0.066 0.000 1.105 76 S HN -0.333 nan 8.310 nan 0.000 0.468 77 P HA -0.112 nan 4.420 nan 0.000 0.217 77 P C 1.518 178.800 177.300 -0.029 0.000 1.148 77 P CA 1.842 64.897 63.100 -0.075 0.000 0.828 77 P CB -0.082 31.595 31.700 -0.038 0.000 0.783 78 S N -2.753 112.946 115.700 -0.001 0.000 2.522 78 S HA 0.007 4.477 4.470 0.001 0.000 0.227 78 S C 1.036 175.648 174.600 0.019 0.000 0.986 78 S CA 0.467 58.673 58.200 0.010 0.000 0.929 78 S CB -0.762 62.449 63.200 0.019 0.000 0.769 78 S HN 0.021 nan 8.310 nan 0.000 0.529 79 N N 1.470 120.182 118.700 0.021 0.000 2.673 79 N HA 0.311 5.052 4.740 0.001 0.000 0.265 79 N C -3.256 172.280 175.510 0.042 0.000 1.709 79 N CA -1.540 51.544 53.050 0.057 0.000 0.792 79 N CB 1.269 39.812 38.487 0.094 0.000 1.286 79 N HN 0.077 nan 8.380 nan 0.000 0.506 80 P HA 0.159 nan 4.420 nan 0.000 0.225 80 P C 0.538 177.817 177.300 -0.035 0.000 1.813 80 P CA -0.071 62.989 63.100 -0.067 0.000 1.013 80 P CB -0.728 30.930 31.700 -0.070 0.000 1.961 81 H N 0.534 119.605 119.070 0.003 0.000 2.529 81 H HA 0.126 4.682 4.556 0.001 0.000 0.277 81 H C 0.748 176.091 175.328 0.026 0.000 0.999 81 H CA 0.232 56.287 56.048 0.011 0.000 1.256 81 H CB -0.066 29.698 29.762 0.005 0.000 1.402 81 H HN 0.244 nan 8.280 nan 0.000 0.566 82 L N 1.942 123.009 121.223 -0.259 0.000 2.628 82 L HA 0.125 4.466 4.340 0.001 0.000 0.229 82 L C 0.781 177.669 176.870 0.030 0.000 1.137 82 L CA -0.263 54.529 54.840 -0.080 0.000 0.909 82 L CB -0.044 41.936 42.059 -0.131 0.000 1.137 82 L HN 0.180 nan 8.230 nan 0.000 0.470 83 R N 0.722 121.229 120.500 0.012 0.000 2.590 83 R HA 0.179 4.519 4.340 0.001 0.000 0.274 83 R C -0.444 175.909 176.300 0.088 0.000 1.061 83 R CA -0.113 56.014 56.100 0.046 0.000 1.081 83 R CB 0.564 30.869 30.300 0.007 0.000 0.984 83 R HN 0.044 nan 8.270 nan 0.000 0.448 84 E N 1.844 122.120 120.200 0.127 0.000 2.248 84 E HA 0.130 4.480 4.350 0.001 0.000 0.272 84 E C -1.491 175.206 176.600 0.162 0.000 1.008 84 E CA -0.850 55.633 56.400 0.138 0.000 0.856 84 E CB 1.025 30.829 29.700 0.173 0.000 1.120 84 E HN 0.557 nan 8.360 nan 0.000 0.397 85 Y N 2.202 122.496 120.300 -0.010 0.000 2.341 85 Y HA 0.281 4.831 4.550 0.001 0.000 0.340 85 Y C -0.894 174.873 175.900 -0.222 0.000 0.997 85 Y CA -0.924 57.110 58.100 -0.110 0.000 1.149 85 Y CB 0.564 38.917 38.460 -0.178 0.000 1.171 85 Y HN 0.384 nan 8.280 nan 0.000 0.494 86 L N 7.071 127.919 121.223 -0.624 0.000 2.325 86 L HA 0.183 4.523 4.340 0.001 0.000 0.284 86 L C 0.426 176.975 176.870 -0.534 0.000 1.089 86 L CA 0.479 54.945 54.840 -0.622 0.000 0.836 86 L CB 0.075 41.599 42.059 -0.891 0.000 1.184 86 L HN 0.778 nan 8.230 nan 0.000 0.444 87 H N 4.099 123.071 119.070 -0.162 0.000 2.520 87 H HA 0.091 4.648 4.556 0.001 0.000 0.279 87 H C -0.781 174.555 175.328 0.013 0.000 0.990 87 H CA 0.528 56.534 56.048 -0.071 0.000 1.288 87 H CB 0.579 30.282 29.762 -0.099 0.000 1.446 87 H HN 0.598 nan 8.280 nan 0.000 0.538 88 W N 0.635 121.890 121.300 -0.076 0.000 3.818 88 W HA 0.423 5.083 4.660 0.001 0.000 0.283 88 W C -2.144 174.332 176.519 -0.071 0.000 1.265 88 W CA -1.065 56.284 57.345 0.007 0.000 1.226 88 W CB 0.637 30.220 29.460 0.205 0.000 1.281 88 W HN -0.229 nan 8.180 nan 0.000 0.539 89 L N 6.307 127.536 121.223 0.011 0.000 2.482 89 L HA 0.668 5.008 4.340 0.001 0.000 0.269 89 L C -1.517 175.227 176.870 -0.209 0.000 0.967 89 L CA -0.827 53.906 54.840 -0.178 0.000 0.851 89 L CB 1.698 43.639 42.059 -0.197 0.000 1.242 89 L HN 0.136 nan 8.230 nan 0.000 0.404 90 V N 2.759 122.498 119.914 -0.292 0.000 2.531 90 V HA 0.578 4.698 4.120 0.001 0.000 0.301 90 V C 0.248 176.288 176.094 -0.091 0.000 1.034 90 V CA -0.432 61.730 62.300 -0.230 0.000 0.865 90 V CB 2.049 33.627 31.823 -0.408 0.000 0.995 90 V HN 0.856 nan 8.190 nan 0.000 0.424 91 T N -0.428 114.099 114.554 -0.044 0.000 2.927 91 T HA 0.553 4.903 4.350 0.001 0.000 0.286 91 T C -0.239 174.475 174.700 0.024 0.000 1.040 91 T CA -0.495 61.601 62.100 -0.007 0.000 1.010 91 T CB 1.527 70.359 68.868 -0.061 0.000 1.177 91 T HN 0.618 nan 8.240 nan 0.000 0.546 92 D N -0.087 120.339 120.400 0.045 0.000 2.708 92 D HA -0.133 4.507 4.640 0.001 0.000 0.236 92 D C -0.498 176.011 176.300 0.349 0.000 1.146 92 D CA 0.502 54.558 54.000 0.092 0.000 0.662 92 D CB -1.567 39.135 40.800 -0.163 0.000 1.059 92 D HN 0.661 nan 8.370 nan 0.000 0.428 93 I N 0.822 121.589 120.570 0.328 0.000 2.436 93 I HA 0.130 4.301 4.170 0.001 0.000 0.289 93 I C -1.849 174.469 176.117 0.336 0.000 1.083 93 I CA -1.562 59.917 61.300 0.298 0.000 1.372 93 I CB 0.574 38.691 38.000 0.194 0.000 1.408 93 I HN -0.273 nan 8.210 nan 0.000 0.516 94 P HA 0.028 nan 4.420 nan 0.000 0.268 94 P C -0.364 176.906 177.300 -0.050 0.000 1.205 94 P CA -0.250 62.787 63.100 -0.104 0.000 0.771 94 P CB 0.561 32.207 31.700 -0.090 0.000 0.858 95 A N 3.484 126.274 122.820 -0.049 0.000 2.587 95 A HA 0.234 4.554 4.320 0.001 0.000 0.235 95 A C 1.244 178.751 177.584 -0.129 0.000 1.044 95 A CA 1.334 53.374 52.037 0.004 0.000 0.754 95 A CB -1.205 17.839 19.000 0.074 0.000 0.968 95 A HN 0.973 nan 8.150 nan 0.000 0.509 96 T N -1.091 113.355 114.554 -0.179 0.000 6.157 96 T HA -0.286 4.065 4.350 0.001 0.000 0.281 96 T C 0.745 175.326 174.700 -0.198 0.000 2.039 96 T CA 2.877 64.872 62.100 -0.175 0.000 3.312 96 T CB -2.799 65.984 68.868 -0.142 0.000 1.589 96 T HN 2.457 nan 8.240 nan 0.000 1.129 97 T N -1.671 112.758 114.554 -0.208 0.000 2.124 97 T HA 0.768 5.119 4.350 0.001 0.000 0.184 97 T C 1.144 175.773 174.700 -0.118 0.000 0.688 97 T CA 0.489 62.428 62.100 -0.269 0.000 1.680 97 T CB 1.240 69.823 68.868 -0.475 0.000 3.188 97 T HN 1.889 nan 8.240 nan 0.000 0.398 98 G N -0.558 108.243 108.800 0.002 0.000 2.349 98 G HA2 0.405 4.365 3.960 0.001 0.000 0.294 98 G HA3 0.405 4.365 3.960 0.001 0.000 0.294 98 G C 0.590 175.572 174.900 0.137 0.000 1.380 98 G CA 0.336 45.472 45.100 0.061 0.000 0.811 98 G HN 0.811 nan 8.290 nan 0.000 0.519 99 T N -2.546 112.054 114.554 0.076 0.000 2.803 99 T HA -0.126 4.224 4.350 0.001 0.000 0.269 99 T C 2.192 176.965 174.700 0.122 0.000 1.052 99 T CA 2.589 64.714 62.100 0.042 0.000 1.136 99 T CB -0.613 68.220 68.868 -0.059 0.000 0.864 99 T HN 0.467 nan 8.240 nan 0.000 0.467 100 T N 1.068 115.718 114.554 0.159 0.000 2.822 100 T HA -0.002 4.349 4.350 0.001 0.000 0.270 100 T C 0.848 175.519 174.700 -0.048 0.000 1.064 100 T CA 1.077 63.216 62.100 0.065 0.000 1.131 100 T CB -0.502 68.396 68.868 0.050 0.000 0.858 100 T HN 0.506 nan 8.240 nan 0.000 0.483 101 F N 0.271 120.244 119.950 0.039 0.000 2.695 101 F HA 0.392 4.919 4.527 0.000 0.000 0.303 101 F C 1.622 177.462 175.800 0.067 0.000 1.091 101 F CA -0.716 57.313 58.000 0.049 0.000 1.300 101 F CB 0.086 39.113 39.000 0.045 0.000 1.071 101 F HN 0.083 nan 8.300 nan 0.000 0.578 102 G N -0.597 108.313 108.800 0.184 0.000 2.583 102 G HA2 0.224 4.185 3.960 0.001 0.000 0.280 102 G HA3 0.224 4.185 3.960 0.001 0.000 0.280 102 G C -0.618 174.318 174.900 0.061 0.000 1.376 102 G CA -0.678 44.499 45.100 0.129 0.000 1.043 102 G HN -0.068 nan 8.290 nan 0.000 0.538 103 N N 0.915 119.630 118.700 0.025 0.000 2.437 103 N HA 0.177 4.917 4.740 0.001 0.000 0.259 103 N C -0.780 174.727 175.510 -0.005 0.000 0.983 103 N CA -0.212 52.837 53.050 -0.002 0.000 0.937 103 N CB 2.141 40.606 38.487 -0.036 0.000 1.122 103 N HN 0.629 nan 8.380 nan 0.000 0.499 104 E N 2.693 122.911 120.200 0.030 0.000 2.129 104 E HA 0.083 4.434 4.350 0.001 0.000 0.283 104 E C 0.994 177.624 176.600 0.049 0.000 1.080 104 E CA -0.207 56.233 56.400 0.066 0.000 0.867 104 E CB 0.376 30.181 29.700 0.174 0.000 1.056 104 E HN 0.665 nan 8.360 nan 0.000 0.404 105 I N 2.210 122.791 120.570 0.018 0.000 3.265 105 I HA 0.185 4.355 4.170 0.001 0.000 0.282 105 I C -0.432 175.701 176.117 0.027 0.000 1.207 105 I CA -0.095 61.209 61.300 0.006 0.000 1.449 105 I CB 0.881 38.860 38.000 -0.034 0.000 1.121 105 I HN 0.126 nan 8.210 nan 0.000 0.442 106 V N 2.870 122.815 119.914 0.053 0.000 2.483 106 V HA 0.374 4.495 4.120 0.001 0.000 0.297 106 V C 0.284 176.519 176.094 0.236 0.000 1.027 106 V CA -0.487 61.858 62.300 0.075 0.000 0.855 106 V CB 1.424 33.233 31.823 -0.022 0.000 0.995 106 V HN 0.477 nan 8.190 nan 0.000 0.424 107 S N 4.612 120.435 115.700 0.206 0.000 2.593 107 S HA 0.334 4.805 4.470 0.001 0.000 0.269 107 S C -0.402 174.328 174.600 0.216 0.000 1.334 107 S CA -0.198 58.160 58.200 0.263 0.000 1.015 107 S CB 0.403 63.694 63.200 0.152 0.000 0.912 107 S HN 0.708 nan 8.310 nan 0.000 0.541 108 Y N 1.450 121.661 120.300 -0.148 0.000 2.496 108 Y HA 0.258 4.808 4.550 0.001 0.000 0.334 108 Y C 0.376 176.206 175.900 -0.116 0.000 1.080 108 Y CA 0.105 57.945 58.100 -0.434 0.000 1.355 108 Y CB 0.277 38.109 38.460 -1.047 0.000 1.193 108 Y HN 0.882 nan 8.280 nan 0.000 0.523 109 E N 6.709 126.683 120.200 -0.377 0.000 2.145 109 E HA 0.168 4.518 4.350 0.001 0.000 0.270 109 E C -0.875 175.499 176.600 -0.376 0.000 0.906 109 E CA -1.144 55.153 56.400 -0.170 0.000 0.761 109 E CB 0.492 30.224 29.700 0.053 0.000 1.116 109 E HN 0.790 nan 8.360 nan 0.000 0.408 110 N N 4.362 122.924 118.700 -0.230 0.000 2.458 110 N HA 0.112 4.853 4.740 0.001 0.000 0.258 110 N C -2.545 172.890 175.510 -0.124 0.000 1.219 110 N CA -1.205 51.741 53.050 -0.173 0.000 0.902 110 N CB 0.179 38.711 38.487 0.076 0.000 1.076 110 N HN 0.234 nan 8.380 nan 0.000 0.455 111 P HA 0.010 nan 4.420 nan 0.000 0.262 111 P C -0.422 176.828 177.300 -0.084 0.000 1.182 111 P CA 0.214 63.175 63.100 -0.232 0.000 0.761 111 P CB 0.357 31.902 31.700 -0.257 0.000 0.795 112 S N 2.454 118.113 115.700 -0.069 0.000 2.359 112 S HA 0.348 4.819 4.470 0.001 0.000 0.148 112 S C -2.506 171.994 174.600 -0.167 0.000 1.610 112 S CA -1.367 56.773 58.200 -0.100 0.000 1.274 112 S CB -0.194 62.963 63.200 -0.072 0.000 1.380 112 S HN 0.200 nan 8.310 nan 0.000 0.380 113 P HA 0.166 nan 4.420 nan 0.000 0.268 113 P C 0.976 178.076 177.300 -0.333 0.000 1.204 113 P CA 0.030 62.773 63.100 -0.594 0.000 0.768 113 P CB 1.137 32.235 31.700 -1.003 0.000 0.842 114 T N -0.710 113.718 114.554 -0.209 0.000 3.015 114 T HA 0.473 4.823 4.350 0.001 0.000 0.250 114 T C 0.505 175.182 174.700 -0.040 0.000 1.057 114 T CA 0.438 62.487 62.100 -0.084 0.000 1.066 114 T CB 0.089 68.933 68.868 -0.039 0.000 0.959 114 T HN 0.654 nan 8.240 nan 0.000 0.488 115 A N -0.529 122.292 122.820 0.002 0.000 2.605 115 A HA 0.729 5.049 4.320 0.001 0.000 0.294 115 A C 0.353 178.005 177.584 0.112 0.000 1.062 115 A CA -0.182 51.880 52.037 0.041 0.000 0.682 115 A CB 0.689 19.720 19.000 0.052 0.000 1.278 115 A HN 1.562 nan 8.150 nan 0.000 0.410 116 G N -0.479 108.369 108.800 0.081 0.000 2.855 116 G HA2 0.055 4.015 3.960 0.001 0.000 0.352 116 G HA3 0.055 4.015 3.960 0.001 0.000 0.352 116 G C -0.379 174.611 174.900 0.149 0.000 1.415 116 G CA -0.191 44.976 45.100 0.112 0.000 0.871 116 G HN 1.420 nan 8.290 nan 0.000 0.543 117 I N 1.854 122.508 120.570 0.140 0.000 2.337 117 I HA 0.240 4.411 4.170 0.001 0.000 0.291 117 I C 0.917 177.166 176.117 0.221 0.000 1.046 117 I CA -0.288 61.101 61.300 0.148 0.000 1.324 117 I CB 0.484 38.547 38.000 0.106 0.000 1.409 117 I HN 0.408 nan 8.210 nan 0.000 0.494 118 H N 6.514 125.598 119.070 0.023 0.000 2.467 118 H HA 0.427 4.984 4.556 0.001 0.000 0.331 118 H C -0.331 175.006 175.328 0.014 0.000 1.120 118 H CA -0.937 55.113 56.048 0.004 0.000 1.270 118 H CB 1.307 31.059 29.762 -0.017 0.000 1.466 118 H HN 0.424 nan 8.280 nan 0.000 0.504 119 R N 1.798 122.338 120.500 0.066 0.000 2.265 119 R HA 0.310 4.651 4.340 0.001 0.000 0.319 119 R C -0.939 175.343 176.300 -0.030 0.000 1.006 119 R CA -0.628 55.503 56.100 0.052 0.000 0.880 119 R CB 1.298 31.540 30.300 -0.098 0.000 1.077 119 R HN 0.241 nan 8.270 nan 0.000 0.454 120 V N 4.292 124.119 119.914 -0.144 0.000 2.357 120 V HA 0.340 4.460 4.120 0.001 0.000 0.284 120 V C -0.291 175.662 176.094 -0.235 0.000 1.018 120 V CA -0.787 61.291 62.300 -0.371 0.000 0.841 120 V CB 1.661 32.950 31.823 -0.890 0.000 0.991 120 V HN 0.451 nan 8.190 nan 0.000 0.437 121 V N 5.161 124.959 119.914 -0.194 0.000 2.487 121 V HA 0.545 4.665 4.120 0.001 0.000 0.298 121 V C -0.716 175.277 176.094 -0.169 0.000 1.028 121 V CA -0.566 61.720 62.300 -0.024 0.000 0.860 121 V CB 1.538 33.381 31.823 0.034 0.000 0.991 121 V HN 0.647 nan 8.190 nan 0.000 0.427 122 F N 5.056 125.120 119.950 0.189 0.000 2.415 122 F HA 0.729 5.256 4.527 0.001 0.000 0.348 122 F C -0.012 175.841 175.800 0.089 0.000 1.119 122 F CA -0.588 57.510 58.000 0.163 0.000 1.069 122 F CB 1.350 40.465 39.000 0.191 0.000 1.124 122 F HN 0.252 nan 8.300 nan 0.000 0.472 123 I N 4.380 125.055 120.570 0.175 0.000 2.498 123 I HA 0.407 4.578 4.170 0.001 0.000 0.290 123 I C -1.228 174.841 176.117 -0.079 0.000 1.032 123 I CA -0.676 60.607 61.300 -0.028 0.000 1.073 123 I CB 2.012 39.956 38.000 -0.095 0.000 1.251 123 I HN 0.369 nan 8.210 nan 0.000 0.426 124 L N 6.479 127.565 121.223 -0.228 0.000 2.329 124 L HA 0.691 5.032 4.340 0.001 0.000 0.279 124 L C -1.491 175.184 176.870 -0.325 0.000 1.014 124 L CA -0.021 54.751 54.840 -0.114 0.000 0.814 124 L CB 1.134 43.180 42.059 -0.021 0.000 1.257 124 L HN 0.325 nan 8.230 nan 0.000 0.424 125 F N 3.045 123.094 119.950 0.164 0.000 2.563 125 F HA 0.585 5.112 4.527 0.001 0.000 0.316 125 F C 0.030 175.950 175.800 0.200 0.000 1.076 125 F CA -0.707 57.381 58.000 0.147 0.000 0.921 125 F CB 1.649 40.714 39.000 0.108 0.000 1.209 125 F HN 0.329 nan 8.300 nan 0.000 0.462 126 R N 2.281 122.952 120.500 0.285 0.000 2.254 126 R HA 0.364 4.704 4.340 0.001 0.000 0.318 126 R C -0.718 175.538 176.300 -0.073 0.000 1.031 126 R CA -0.395 55.627 56.100 -0.130 0.000 0.905 126 R CB 0.819 31.063 30.300 -0.094 0.000 1.050 126 R HN 0.766 nan 8.270 nan 0.000 0.456 127 Q N 2.850 122.553 119.800 -0.161 0.000 2.317 127 Q HA 0.133 4.473 4.340 0.001 0.000 0.229 127 Q C 0.921 176.884 176.000 -0.062 0.000 0.984 127 Q CA -0.379 55.385 55.803 -0.065 0.000 0.911 127 Q CB 1.292 30.009 28.738 -0.035 0.000 1.217 127 Q HN 0.642 nan 8.270 nan 0.000 0.501 128 L N -0.075 121.128 121.223 -0.033 0.000 2.313 128 L HA 0.121 4.461 4.340 0.001 0.000 0.214 128 L C 0.889 177.760 176.870 0.001 0.000 1.119 128 L CA 0.654 55.483 54.840 -0.019 0.000 0.809 128 L CB 0.038 42.087 42.059 -0.016 0.000 0.933 128 L HN 0.784 nan 8.230 nan 0.000 0.449 129 G N -1.404 107.400 108.800 0.007 0.000 2.554 129 G HA2 0.288 4.248 3.960 0.001 0.000 0.306 129 G HA3 0.288 4.248 3.960 0.001 0.000 0.306 129 G C -1.416 173.466 174.900 -0.031 0.000 1.320 129 G CA -0.842 44.283 45.100 0.042 0.000 0.800 129 G HN -0.192 nan 8.290 nan 0.000 0.481 130 R N 0.639 121.039 120.500 -0.168 0.000 2.489 130 R HA 0.374 4.715 4.340 0.001 0.000 0.287 130 R C 0.161 176.321 176.300 -0.234 0.000 1.053 130 R CA 0.417 56.258 56.100 -0.432 0.000 1.036 130 R CB 0.327 30.268 30.300 -0.599 0.000 0.966 130 R HN 0.715 nan 8.270 nan 0.000 0.432 131 Q N 0.829 120.494 119.800 -0.224 0.000 2.462 131 Q HA 0.317 4.658 4.340 0.001 0.000 0.285 131 Q C -1.390 174.491 176.000 -0.199 0.000 1.035 131 Q CA -1.090 54.615 55.803 -0.163 0.000 0.799 131 Q CB 1.771 30.442 28.738 -0.111 0.000 1.452 131 Q HN 0.569 nan 8.270 nan 0.000 0.404 132 T N -0.727 113.715 114.554 -0.186 0.000 2.743 132 T HA 0.563 4.914 4.350 0.001 0.000 0.293 132 T C -0.176 174.313 174.700 -0.352 0.000 0.945 132 T CA -0.496 61.436 62.100 -0.280 0.000 1.030 132 T CB 0.830 69.518 68.868 -0.301 0.000 0.912 132 T HN 0.386 nan 8.240 nan 0.000 0.483 133 V N 4.392 124.042 119.914 -0.440 0.000 2.459 133 V HA 0.397 4.518 4.120 0.001 0.000 0.295 133 V C -0.710 175.155 176.094 -0.382 0.000 1.029 133 V CA -1.092 60.872 62.300 -0.560 0.000 0.874 133 V CB 0.793 32.252 31.823 -0.606 0.000 0.985 133 V HN 0.858 nan 8.190 nan 0.000 0.438 134 Y N 1.971 122.263 120.300 -0.013 0.000 2.316 134 Y HA 0.628 5.178 4.550 0.001 0.000 0.324 134 Y C 0.784 176.728 175.900 0.073 0.000 1.267 134 Y CA -0.244 57.889 58.100 0.056 0.000 1.311 134 Y CB 0.936 39.457 38.460 0.102 0.000 1.267 134 Y HN 0.719 nan 8.280 nan 0.000 0.516 135 A N 3.540 126.467 122.820 0.179 0.000 2.327 135 A HA 0.511 4.831 4.320 0.001 0.000 0.283 135 A C -2.225 175.399 177.584 0.067 0.000 1.127 135 A CA -1.497 50.595 52.037 0.091 0.000 0.810 135 A CB -0.497 18.524 19.000 0.035 0.000 1.066 135 A HN 0.554 nan 8.150 nan 0.000 0.492 136 P HA 0.168 nan 4.420 nan 0.000 0.271 136 P C 0.914 178.057 177.300 -0.261 0.000 1.218 136 P CA 0.144 63.160 63.100 -0.139 0.000 0.780 136 P CB 0.820 32.469 31.700 -0.084 0.000 0.901 137 G N 0.669 109.159 108.800 -0.516 0.000 2.559 137 G HA2 0.072 4.033 3.960 0.001 0.000 0.216 137 G HA3 0.072 4.033 3.960 0.001 0.000 0.216 137 G C -0.165 174.679 174.900 -0.094 0.000 1.126 137 G CA 0.003 44.878 45.100 -0.376 0.000 0.778 137 G HN 0.700 nan 8.290 nan 0.000 0.543 138 W N -3.476 117.826 121.300 0.003 0.000 3.005 138 W HA 0.699 5.360 4.660 0.001 0.000 0.343 138 W C 0.450 176.905 176.519 -0.107 0.000 1.243 138 W CA -1.339 55.984 57.345 -0.036 0.000 1.186 138 W CB 0.767 30.221 29.460 -0.010 0.000 1.453 138 W HN -0.328 nan 8.180 nan 0.000 0.575 139 R N 0.050 120.577 120.500 0.046 0.000 2.237 139 R HA 0.030 4.371 4.340 0.001 0.000 0.195 139 R C 0.866 176.910 176.300 -0.427 0.000 0.956 139 R CA 0.283 56.142 56.100 -0.403 0.000 1.029 139 R CB 0.216 30.008 30.300 -0.846 0.000 0.972 139 R HN 0.534 nan 8.270 nan 0.000 0.493 140 Q N 0.637 120.444 119.800 0.011 0.000 2.221 140 Q HA 0.100 4.441 4.340 0.001 0.000 0.242 140 Q C -0.665 175.507 176.000 0.287 0.000 0.940 140 Q CA -0.137 55.767 55.803 0.167 0.000 0.896 140 Q CB 0.685 29.580 28.738 0.262 0.000 1.226 140 Q HN 0.157 nan 8.270 nan 0.000 0.463 141 N N -0.604 118.226 118.700 0.217 0.000 2.747 141 N HA -0.238 4.502 4.740 0.001 0.000 0.249 141 N C -1.074 174.563 175.510 0.211 0.000 1.107 141 N CA 0.474 53.647 53.050 0.206 0.000 0.707 141 N CB -1.396 37.222 38.487 0.219 0.000 1.054 141 N HN 0.555 nan 8.380 nan 0.000 0.555 142 F N 1.605 121.572 119.950 0.028 0.000 2.459 142 F HA 0.268 4.795 4.527 0.001 0.000 0.346 142 F C 0.632 176.434 175.800 0.003 0.000 1.128 142 F CA -0.189 57.794 58.000 -0.028 0.000 1.268 142 F CB 0.549 39.477 39.000 -0.120 0.000 1.161 142 F HN 0.029 nan 8.300 nan 0.000 0.583 143 N N 3.709 122.076 118.700 -0.556 0.000 2.531 143 N HA 0.127 4.868 4.740 0.001 0.000 0.268 143 N C 0.246 175.514 175.510 -0.403 0.000 1.023 143 N CA -0.124 52.744 53.050 -0.303 0.000 0.896 143 N CB 1.626 40.017 38.487 -0.160 0.000 1.233 143 N HN 0.741 nan 8.380 nan 0.000 0.512 144 T N 2.615 117.114 114.554 -0.091 0.000 2.720 144 T HA -0.090 4.260 4.350 0.001 0.000 0.268 144 T C 1.814 176.591 174.700 0.128 0.000 1.037 144 T CA 1.230 63.404 62.100 0.124 0.000 1.144 144 T CB 0.186 69.226 68.868 0.286 0.000 0.864 144 T HN 0.483 nan 8.240 nan 0.000 0.444 145 R N 0.727 121.269 120.500 0.070 0.000 2.073 145 R HA -0.047 4.294 4.340 0.001 0.000 0.234 145 R C 2.620 178.913 176.300 -0.012 0.000 1.134 145 R CA 1.374 57.505 56.100 0.053 0.000 0.952 145 R CB -0.115 30.208 30.300 0.038 0.000 0.850 145 R HN 0.528 nan 8.270 nan 0.000 0.433 146 E N -0.360 119.807 120.200 -0.054 0.000 2.106 146 E HA -0.194 4.157 4.350 0.001 0.000 0.192 146 E C 1.735 178.270 176.600 -0.109 0.000 0.984 146 E CA 0.872 57.216 56.400 -0.094 0.000 0.806 146 E CB -0.143 29.491 29.700 -0.110 0.000 0.750 146 E HN 0.221 nan 8.360 nan 0.000 0.458 147 F N 1.968 121.753 119.950 -0.276 0.000 2.095 147 F HA -0.230 4.298 4.527 0.001 0.000 0.298 147 F C 2.309 178.023 175.800 -0.143 0.000 1.104 147 F CA 1.608 59.486 58.000 -0.204 0.000 1.232 147 F CB -0.397 38.456 39.000 -0.245 0.000 0.987 147 F HN -0.063 nan 8.300 nan 0.000 0.475 148 A N -0.370 122.348 122.820 -0.170 0.000 1.908 148 A HA -0.263 4.057 4.320 0.001 0.000 0.218 148 A C 2.147 179.563 177.584 -0.279 0.000 1.181 148 A CA 1.972 53.779 52.037 -0.383 0.000 0.627 148 A CB -1.018 17.782 19.000 -0.333 0.000 0.818 148 A HN 0.564 nan 8.150 nan 0.000 0.445 149 E N -0.340 119.739 120.200 -0.201 0.000 2.072 149 E HA -0.116 4.235 4.350 0.001 0.000 0.191 149 E C 1.804 178.253 176.600 -0.252 0.000 0.985 149 E CA 1.166 57.461 56.400 -0.175 0.000 0.801 149 E CB -0.225 29.399 29.700 -0.127 0.000 0.750 149 E HN 0.653 nan 8.360 nan 0.000 0.452 150 I N -0.237 120.112 120.570 -0.370 0.000 2.286 150 I HA -0.250 3.920 4.170 0.001 0.000 0.248 150 I C 1.005 176.719 176.117 -0.671 0.000 1.115 150 I CA 1.040 62.008 61.300 -0.552 0.000 1.392 150 I CB 0.019 37.581 38.000 -0.730 0.000 1.065 150 I HN 0.210 nan 8.210 nan 0.000 0.418 151 Y N 0.830 120.897 120.300 -0.387 0.000 2.571 151 Y HA 0.212 4.762 4.550 0.001 0.000 0.275 151 Y C 0.529 176.264 175.900 -0.275 0.000 1.179 151 Y CA -0.765 57.116 58.100 -0.364 0.000 1.242 151 Y CB -0.791 37.335 38.460 -0.557 0.000 1.126 151 Y HN 0.138 nan 8.280 nan 0.000 0.524 152 N N 0.787 119.402 118.700 -0.142 0.000 2.714 152 N HA -0.227 4.514 4.740 0.001 0.000 0.252 152 N C 0.342 175.803 175.510 -0.082 0.000 1.014 152 N CA 0.754 53.746 53.050 -0.096 0.000 0.735 152 N CB -1.240 37.210 38.487 -0.062 0.000 0.924 152 N HN 0.488 nan 8.380 nan 0.000 0.540 153 L N -0.944 120.194 121.223 -0.142 0.000 2.567 153 L HA 0.119 4.460 4.340 0.001 0.000 0.225 153 L C 1.864 178.767 176.870 0.054 0.000 1.119 153 L CA 0.631 55.399 54.840 -0.121 0.000 0.871 153 L CB -0.308 41.474 42.059 -0.462 0.000 1.036 153 L HN 0.502 nan 8.230 nan 0.000 0.459 154 G N 1.199 110.018 108.800 0.031 0.000 2.582 154 G HA2 -0.323 3.637 3.960 0.001 0.000 0.288 154 G HA3 -0.323 3.637 3.960 0.001 0.000 0.288 154 G C -0.094 174.934 174.900 0.214 0.000 1.247 154 G CA -0.112 45.048 45.100 0.100 0.000 0.972 154 G HN 0.115 nan 8.290 nan 0.000 0.557 155 L N 2.185 123.534 121.223 0.211 0.000 2.399 155 L HA 0.433 4.774 4.340 0.001 0.000 0.266 155 L C -1.727 175.214 176.870 0.117 0.000 1.114 155 L CA -1.852 53.106 54.840 0.196 0.000 0.804 155 L CB 1.252 43.410 42.059 0.167 0.000 1.146 155 L HN 0.322 nan 8.230 nan 0.000 0.451 156 P HA -0.061 nan 4.420 nan 0.000 0.267 156 P C 0.463 177.535 177.300 -0.381 0.000 1.200 156 P CA -0.111 62.472 63.100 -0.861 0.000 0.772 156 P CB 0.583 31.395 31.700 -1.481 0.000 0.855 157 V N -0.832 118.978 119.914 -0.174 0.000 3.644 157 V HA 0.639 4.760 4.120 0.001 0.000 0.267 157 V C 0.449 176.644 176.094 0.167 0.000 1.277 157 V CA 0.695 63.056 62.300 0.102 0.000 1.096 157 V CB -0.659 31.258 31.823 0.156 0.000 0.828 157 V HN 0.607 nan 8.190 nan 0.000 0.446 158 A N -0.536 122.321 122.820 0.062 0.000 2.605 158 A HA 0.961 5.281 4.320 0.001 0.000 0.294 158 A C -0.811 176.823 177.584 0.083 0.000 1.062 158 A CA -0.004 52.130 52.037 0.162 0.000 0.682 158 A CB 1.273 20.311 19.000 0.063 0.000 1.278 158 A HN 1.788 nan 8.150 nan 0.000 0.410 159 A N -0.115 122.848 122.820 0.239 0.000 2.594 159 A HA 0.861 5.181 4.320 0.001 0.000 0.296 159 A C -1.545 176.214 177.584 0.291 0.000 1.061 159 A CA -0.062 52.115 52.037 0.233 0.000 0.689 159 A CB 1.165 20.306 19.000 0.235 0.000 1.280 159 A HN 2.328 nan 8.150 nan 0.000 0.406 160 V N 1.740 121.858 119.914 0.341 0.000 3.120 160 V HA 0.885 5.006 4.120 0.001 0.000 0.303 160 V C -1.972 174.435 176.094 0.521 0.000 1.238 160 V CA -0.491 62.019 62.300 0.350 0.000 1.008 160 V CB 2.242 34.197 31.823 0.220 0.000 1.064 160 V HN 1.857 nan 8.190 nan 0.000 0.434 161 F N 5.014 125.137 119.950 0.289 0.000 2.654 161 F HA 0.895 5.423 4.527 0.001 0.000 0.308 161 F C -1.486 174.493 175.800 0.298 0.000 1.108 161 F CA -0.956 57.200 58.000 0.260 0.000 0.957 161 F CB 1.323 40.398 39.000 0.125 0.000 1.309 161 F HN 0.684 nan 8.300 nan 0.000 0.446 162 Y N 0.350 120.787 120.300 0.228 0.000 2.633 162 Y HA 0.694 5.244 4.550 0.001 0.000 0.339 162 Y C -1.536 174.512 175.900 0.247 0.000 1.045 162 Y CA -1.717 56.422 58.100 0.064 0.000 1.098 162 Y CB 1.241 39.763 38.460 0.103 0.000 1.296 162 Y HN 0.734 nan 8.280 nan 0.000 0.494 163 N N 0.494 119.409 118.700 0.358 0.000 2.399 163 N HA 0.594 5.335 4.740 0.001 0.000 0.295 163 N C -1.416 174.269 175.510 0.291 0.000 1.048 163 N CA -0.700 52.517 53.050 0.278 0.000 0.886 163 N CB 1.806 40.432 38.487 0.232 0.000 1.185 163 N HN 0.634 nan 8.380 nan 0.000 0.487 164 S N 1.064 116.880 115.700 0.193 0.000 2.595 164 S HA 0.460 4.930 4.470 0.001 0.000 0.281 164 S C -1.719 172.901 174.600 0.032 0.000 1.117 164 S CA -0.549 57.729 58.200 0.129 0.000 0.873 164 S CB 1.558 64.837 63.200 0.130 0.000 1.108 164 S HN 0.576 nan 8.310 nan 0.000 0.477 165 Q N 1.636 121.424 119.800 -0.020 0.000 2.386 165 Q HA 0.330 4.670 4.340 0.001 0.000 0.274 165 Q C -1.135 174.820 176.000 -0.075 0.000 1.011 165 Q CA -0.866 54.904 55.803 -0.056 0.000 0.867 165 Q CB 1.427 30.163 28.738 -0.003 0.000 1.409 165 Q HN 0.884 nan 8.270 nan 0.000 0.395 166 R N 1.573 122.013 120.500 -0.099 0.000 2.698 166 R HA 0.130 4.470 4.340 0.001 0.000 0.266 166 R C -0.609 175.662 176.300 -0.048 0.000 1.026 166 R CA 0.221 56.273 56.100 -0.080 0.000 1.102 166 R CB 0.527 30.780 30.300 -0.077 0.000 0.978 166 R HN 0.493 nan 8.270 nan 0.000 0.436 167 E N 0.000 120.175 120.200 -0.042 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 167 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440