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 1bos_1_S DATA FIRST_RESID 4401 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 4401 T HA 0.000 nan 4.350 nan 0.000 0.000 4401 T C 0.000 174.691 174.700 -0.015 0.000 0.000 4401 T CA 0.000 62.095 62.100 -0.009 0.000 0.000 4401 T CB 0.000 68.863 68.868 -0.008 0.000 0.000 4402 P HA 0.344 nan 4.420 nan 0.000 0.271 4402 P C -0.724 176.556 177.300 -0.034 0.000 1.218 4402 P CA -0.273 62.815 63.100 -0.021 0.000 0.780 4402 P CB 0.570 32.261 31.700 -0.014 0.000 0.901 4403 D N 0.600 120.977 120.400 -0.040 0.000 2.423 4403 D HA 0.005 4.644 4.640 -0.002 0.000 0.238 4403 D C 0.926 177.190 176.300 -0.061 0.000 1.142 4403 D CA -0.081 53.885 54.000 -0.057 0.000 0.884 4403 D CB 0.578 41.346 40.800 -0.054 0.000 1.199 4403 D HN 0.390 nan 8.370 nan 0.000 0.438 4404 c N 1.856 120.404 118.600 -0.086 0.000 2.508 4404 c HA 0.377 4.946 4.570 -0.002 0.000 0.407 4404 c C -0.175 173.858 174.090 -0.095 0.000 1.494 4404 c CA 0.320 56.598 56.329 -0.086 0.000 2.531 4404 c CB 0.025 42.471 42.510 -0.106 0.000 2.480 4404 c HN 0.495 nan 8.230 nan 0.000 0.614 4405 V N 0.112 119.948 119.914 -0.129 0.000 3.049 4405 V HA 0.730 4.849 4.120 -0.002 0.000 0.309 4405 V C -0.838 175.175 176.094 -0.134 0.000 1.148 4405 V CA -0.131 62.095 62.300 -0.122 0.000 0.990 4405 V CB 1.176 32.916 31.823 -0.139 0.000 1.039 4405 V HN 0.349 nan 8.190 nan 0.000 0.430 4406 T N 1.536 116.026 114.554 -0.107 0.000 2.916 4406 T HA 0.938 5.286 4.350 -0.002 0.000 0.298 4406 T C 0.076 174.726 174.700 -0.084 0.000 1.031 4406 T CA 0.125 62.164 62.100 -0.101 0.000 0.993 4406 T CB 1.506 70.329 68.868 -0.076 0.000 1.045 4406 T HN 1.720 nan 8.240 nan 0.000 0.454 4407 G N 1.905 110.655 108.800 -0.083 0.000 2.317 4407 G HA2 0.406 4.365 3.960 -0.002 0.000 0.293 4407 G HA3 0.406 4.365 3.960 -0.002 0.000 0.293 4407 G C -1.909 172.958 174.900 -0.055 0.000 1.287 4407 G CA -0.935 44.128 45.100 -0.062 0.000 0.850 4407 G HN 0.605 nan 8.290 nan 0.000 0.515 4408 K N -0.378 120.000 120.400 -0.038 0.000 2.087 4408 K HA 0.572 4.891 4.320 -0.002 0.000 0.255 4408 K C -0.168 176.410 176.600 -0.037 0.000 0.988 4408 K CA -0.645 55.630 56.287 -0.021 0.000 0.915 4408 K CB 2.275 34.772 32.500 -0.004 0.000 1.043 4408 K HN 0.222 nan 8.250 nan 0.000 0.457 4409 V N 2.660 122.562 119.914 -0.020 0.000 2.470 4409 V HA -0.032 4.086 4.120 -0.002 0.000 0.276 4409 V C 1.478 177.548 176.094 -0.039 0.000 1.040 4409 V CA 0.414 62.689 62.300 -0.042 0.000 1.008 4409 V CB 0.831 32.661 31.823 0.012 0.000 0.990 4409 V HN 0.850 nan 8.190 nan 0.000 0.477 4410 E N 3.982 124.121 120.200 -0.102 0.000 2.076 4410 E HA 0.022 4.370 4.350 -0.002 0.000 0.190 4410 E C -0.181 176.448 176.600 0.047 0.000 0.979 4410 E CA 0.861 57.234 56.400 -0.044 0.000 0.807 4410 E CB 0.356 30.013 29.700 -0.072 0.000 0.761 4410 E HN 0.823 nan 8.360 nan 0.000 0.454 4411 Y N -2.557 117.741 120.300 -0.003 0.000 2.656 4411 Y HA 0.512 5.061 4.550 -0.000 0.000 0.334 4411 Y C -0.900 174.977 175.900 -0.039 0.000 1.179 4411 Y CA -1.161 56.932 58.100 -0.010 0.000 1.050 4411 Y CB 0.806 39.254 38.460 -0.019 0.000 1.308 4411 Y HN -0.163 nan 8.280 nan 0.000 0.456 4412 T N -0.506 114.133 114.554 0.142 0.000 2.924 4412 T HA 0.708 5.056 4.350 -0.002 0.000 0.291 4412 T C -1.326 173.319 174.700 -0.092 0.000 1.045 4412 T CA -0.992 61.047 62.100 -0.103 0.000 1.015 4412 T CB 2.424 71.214 68.868 -0.131 0.000 1.103 4412 T HN 0.919 nan 8.240 nan 0.000 0.496 4413 K N 0.967 121.164 120.400 -0.338 0.000 2.513 4413 K HA 0.399 4.718 4.320 -0.002 0.000 0.251 4413 K C -2.006 174.458 176.600 -0.227 0.000 0.939 4413 K CA -0.892 55.302 56.287 -0.156 0.000 0.793 4413 K CB 2.225 34.715 32.500 -0.017 0.000 1.241 4413 K HN 0.764 nan 8.250 nan 0.000 0.431 4414 Y N 3.769 124.032 120.300 -0.062 0.000 2.327 4414 Y HA 0.307 4.855 4.550 -0.004 0.000 0.336 4414 Y C -0.394 175.535 175.900 0.050 0.000 1.035 4414 Y CA -0.104 58.059 58.100 0.104 0.000 1.165 4414 Y CB 0.818 39.369 38.460 0.152 0.000 1.181 4414 Y HN 0.594 nan 8.280 nan 0.000 0.494 4415 N N 3.641 122.205 118.700 -0.226 0.000 2.489 4415 N HA 0.050 4.788 4.740 -0.002 0.000 0.284 4415 N C 0.263 175.743 175.510 -0.050 0.000 1.158 4415 N CA -0.356 52.636 53.050 -0.097 0.000 0.965 4415 N CB 1.289 39.709 38.487 -0.112 0.000 1.195 4415 N HN 0.798 nan 8.380 nan 0.000 0.506 4416 D N -0.349 120.057 120.400 0.010 0.000 2.263 4416 D HA -0.143 4.496 4.640 -0.002 0.000 0.208 4416 D C 0.142 176.468 176.300 0.043 0.000 0.971 4416 D CA 1.026 55.056 54.000 0.050 0.000 0.867 4416 D CB 0.131 40.950 40.800 0.032 0.000 0.929 4416 D HN 0.542 nan 8.370 nan 0.000 0.492 4417 D N -1.123 119.280 120.400 0.005 0.000 2.427 4417 D HA 0.016 4.655 4.640 -0.002 0.000 0.224 4417 D C -0.126 176.208 176.300 0.057 0.000 1.157 4417 D CA -0.115 53.906 54.000 0.036 0.000 0.828 4417 D CB -0.181 40.629 40.800 0.017 0.000 0.974 4417 D HN 0.026 nan 8.370 nan 0.000 0.498 4418 D N 0.150 120.525 120.400 -0.042 0.000 3.059 4418 D HA -0.164 4.474 4.640 -0.002 0.000 0.220 4418 D C 0.199 176.414 176.300 -0.141 0.000 1.169 4418 D CA 1.463 55.352 54.000 -0.185 0.000 0.902 4418 D CB -1.986 38.880 40.800 0.110 0.000 1.116 4418 D HN 0.585 nan 8.370 nan 0.000 0.417 4419 T N -2.533 111.974 114.554 -0.079 0.000 2.824 4419 T HA 0.599 4.948 4.350 -0.002 0.000 0.277 4419 T C -0.097 174.610 174.700 0.011 0.000 0.975 4419 T CA -0.796 61.348 62.100 0.073 0.000 0.966 4419 T CB 1.899 70.874 68.868 0.177 0.000 1.054 4419 T HN 0.048 nan 8.240 nan 0.000 0.533 4420 F N 0.151 120.082 119.950 -0.032 0.000 2.547 4420 F HA 0.541 5.068 4.527 -0.001 0.000 0.316 4420 F C -0.307 175.563 175.800 0.117 0.000 1.121 4420 F CA -0.511 57.474 58.000 -0.025 0.000 0.911 4420 F CB 2.144 41.142 39.000 -0.004 0.000 1.179 4420 F HN 0.725 nan 8.300 nan 0.000 0.443 4421 T N 4.976 119.435 114.554 -0.158 0.000 2.902 4421 T HA 0.655 5.004 4.350 -0.002 0.000 0.283 4421 T C -1.255 173.367 174.700 -0.129 0.000 1.009 4421 T CA -0.508 61.589 62.100 -0.006 0.000 1.051 4421 T CB 1.737 70.625 68.868 0.032 0.000 0.999 4421 T HN 0.437 nan 8.240 nan 0.000 0.474 4422 V N 2.520 122.438 119.914 0.007 0.000 2.876 4422 V HA 0.702 4.821 4.120 -0.002 0.000 0.312 4422 V C -1.066 174.883 176.094 -0.241 0.000 1.085 4422 V CA -0.912 61.328 62.300 -0.101 0.000 0.945 4422 V CB 2.306 34.171 31.823 0.070 0.000 1.017 4422 V HN 0.783 nan 8.190 nan 0.000 0.428 4423 K N 4.131 124.244 120.400 -0.478 0.000 2.394 4423 K HA 0.745 5.064 4.320 -0.002 0.000 0.260 4423 K C -1.827 174.574 176.600 -0.331 0.000 0.967 4423 K CA -0.283 55.702 56.287 -0.503 0.000 0.855 4423 K CB 1.657 33.553 32.500 -1.005 0.000 1.101 4423 K HN 0.410 nan 8.250 nan 0.000 0.433 4424 V N 4.602 124.378 119.914 -0.230 0.000 2.531 4424 V HA 0.696 4.814 4.120 -0.002 0.000 0.301 4424 V C 0.787 176.798 176.094 -0.139 0.000 1.034 4424 V CA 0.167 62.359 62.300 -0.179 0.000 0.865 4424 V CB 0.875 32.578 31.823 -0.200 0.000 0.995 4424 V HN 1.059 nan 8.190 nan 0.000 0.424 4425 G N 4.620 113.359 108.800 -0.102 0.000 2.565 4425 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.295 4425 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.295 4425 G C 0.437 175.301 174.900 -0.060 0.000 1.165 4425 G CA 0.629 45.685 45.100 -0.073 0.000 0.977 4425 G HN 0.995 nan 8.290 nan 0.000 0.546 4426 D N 0.546 120.916 120.400 -0.050 0.000 2.431 4426 D HA 0.221 4.859 4.640 -0.002 0.000 0.213 4426 D C 0.303 176.587 176.300 -0.027 0.000 1.130 4426 D CA 0.206 54.189 54.000 -0.029 0.000 0.834 4426 D CB 0.354 41.145 40.800 -0.015 0.000 0.985 4426 D HN 0.325 nan 8.370 nan 0.000 0.504 4427 K N 0.985 121.352 120.400 -0.054 0.000 2.207 4427 K HA 0.383 4.702 4.320 -0.002 0.000 0.255 4427 K C -0.514 176.048 176.600 -0.064 0.000 0.941 4427 K CA -0.511 55.749 56.287 -0.046 0.000 0.825 4427 K CB 2.567 35.027 32.500 -0.067 0.000 1.119 4427 K HN 0.084 nan 8.250 nan 0.000 0.430 4428 E N 3.395 123.585 120.200 -0.016 0.000 2.145 4428 E HA 0.398 4.747 4.350 -0.002 0.000 0.270 4428 E C -0.990 175.641 176.600 0.053 0.000 0.906 4428 E CA -0.409 55.989 56.400 -0.003 0.000 0.761 4428 E CB 0.746 30.482 29.700 0.059 0.000 1.116 4428 E HN 0.375 nan 8.360 nan 0.000 0.408 4429 L N 3.796 125.067 121.223 0.082 0.000 2.303 4429 L HA 0.650 4.988 4.340 -0.002 0.000 0.256 4429 L C -0.695 176.411 176.870 0.393 0.000 1.034 4429 L CA -1.212 53.751 54.840 0.204 0.000 0.832 4429 L CB 1.352 43.469 42.059 0.097 0.000 1.403 4429 L HN 0.514 nan 8.230 nan 0.000 0.419 4430 F N -1.536 118.559 119.950 0.242 0.000 2.603 4430 F HA 0.862 5.389 4.527 0.001 0.000 0.317 4430 F C -0.560 175.128 175.800 -0.187 0.000 1.066 4430 F CA -0.767 57.294 58.000 0.102 0.000 0.941 4430 F CB 1.905 40.921 39.000 0.027 0.000 1.291 4430 F HN 0.344 nan 8.300 nan 0.000 0.472 4431 T N 0.752 115.040 114.554 -0.445 0.000 2.906 4431 T HA 0.335 4.684 4.350 -0.002 0.000 0.295 4431 T C -0.135 174.496 174.700 -0.116 0.000 1.061 4431 T CA -0.537 61.120 62.100 -0.738 0.000 1.000 4431 T CB 1.128 69.363 68.868 -1.054 0.000 1.103 4431 T HN 0.906 nan 8.240 nan 0.000 0.486 4432 N N 2.230 120.871 118.700 -0.098 0.000 2.236 4432 N HA 0.062 4.801 4.740 -0.002 0.000 0.196 4432 N C -0.164 175.392 175.510 0.077 0.000 1.114 4432 N CA -0.341 52.769 53.050 0.099 0.000 0.859 4432 N CB 0.162 38.715 38.487 0.110 0.000 0.982 4432 N HN 0.294 nan 8.380 nan 0.000 0.493 4433 R N 0.787 121.284 120.500 -0.005 0.000 2.242 4433 R HA 0.073 4.412 4.340 -0.002 0.000 0.334 4433 R C 0.230 176.635 176.300 0.175 0.000 1.071 4433 R CA -0.498 55.614 56.100 0.021 0.000 0.922 4433 R CB -0.176 30.103 30.300 -0.035 0.000 1.023 4433 R HN 0.229 nan 8.270 nan 0.000 0.458 4434 W N 1.799 123.070 121.300 -0.048 0.000 2.425 4434 W HA -0.060 4.598 4.660 -0.003 0.000 0.277 4434 W C 1.265 177.745 176.519 -0.065 0.000 1.231 4434 W CA 0.181 57.497 57.345 -0.049 0.000 1.248 4434 W CB -0.513 28.937 29.460 -0.017 0.000 1.117 4434 W HN 0.505 nan 8.180 nan 0.000 0.568 4435 N N 0.233 119.031 118.700 0.163 0.000 2.205 4435 N HA -0.139 4.599 4.740 -0.002 0.000 0.186 4435 N C 1.732 177.267 175.510 0.042 0.000 1.015 4435 N CA 1.174 54.271 53.050 0.079 0.000 0.862 4435 N CB -0.874 37.647 38.487 0.056 0.000 0.986 4435 N HN 0.200 nan 8.380 nan 0.000 0.429 4436 L N 0.834 122.086 121.223 0.048 0.000 2.478 4436 L HA -0.054 4.285 4.340 -0.002 0.000 0.223 4436 L C 2.115 178.954 176.870 -0.052 0.000 1.140 4436 L CA 0.417 55.300 54.840 0.071 0.000 0.842 4436 L CB -0.165 41.968 42.059 0.124 0.000 0.953 4436 L HN 0.184 nan 8.230 nan 0.000 0.452 4437 Q N -0.256 119.385 119.800 -0.265 0.000 2.020 4437 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 4437 Q C 2.419 178.169 176.000 -0.416 0.000 0.982 4437 Q CA 2.081 57.432 55.803 -0.753 0.000 0.838 4437 Q CB -0.189 28.086 28.738 -0.773 0.000 0.899 4437 Q HN 0.577 nan 8.270 nan 0.000 0.423 4438 S N 0.610 116.193 115.700 -0.195 0.000 2.436 4438 S HA -0.011 4.457 4.470 -0.002 0.000 0.228 4438 S C 2.006 176.572 174.600 -0.057 0.000 1.014 4438 S CA 0.441 58.582 58.200 -0.099 0.000 0.950 4438 S CB -0.375 62.780 63.200 -0.075 0.000 0.784 4438 S HN 0.221 nan 8.310 nan 0.000 0.504 4439 L N 0.681 121.869 121.223 -0.058 0.000 2.046 4439 L HA -0.031 4.308 4.340 -0.002 0.000 0.208 4439 L C 2.569 179.466 176.870 0.045 0.000 1.077 4439 L CA 1.271 56.048 54.840 -0.105 0.000 0.747 4439 L CB -0.713 41.267 42.059 -0.131 0.000 0.896 4439 L HN 0.308 nan 8.230 nan 0.000 0.432 4440 L N -0.780 120.573 121.223 0.216 0.000 2.109 4440 L HA -0.194 4.144 4.340 -0.002 0.000 0.207 4440 L C 2.495 179.533 176.870 0.280 0.000 1.086 4440 L CA 0.559 55.614 54.840 0.358 0.000 0.760 4440 L CB -0.300 42.040 42.059 0.469 0.000 0.910 4440 L HN 0.217 nan 8.230 nan 0.000 0.437 4441 L N -0.913 120.444 121.223 0.224 0.000 2.141 4441 L HA -0.135 4.204 4.340 -0.002 0.000 0.209 4441 L C 2.547 179.488 176.870 0.118 0.000 1.094 4441 L CA 1.515 56.477 54.840 0.203 0.000 0.763 4441 L CB -0.277 41.890 42.059 0.180 0.000 0.908 4441 L HN 0.083 nan 8.230 nan 0.000 0.437 4442 S N -0.303 115.436 115.700 0.065 0.000 2.368 4442 S HA -0.127 4.341 4.470 -0.002 0.000 0.224 4442 S C 2.115 176.745 174.600 0.050 0.000 1.029 4442 S CA 1.041 59.258 58.200 0.027 0.000 0.988 4442 S CB -0.558 62.621 63.200 -0.035 0.000 0.838 4442 S HN 0.636 nan 8.310 nan 0.000 0.462 4443 A N 1.278 124.154 122.820 0.093 0.000 1.933 4443 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 4443 A C 2.115 179.773 177.584 0.124 0.000 1.175 4443 A CA 1.764 53.893 52.037 0.152 0.000 0.628 4443 A CB -0.667 18.532 19.000 0.331 0.000 0.814 4443 A HN 0.571 nan 8.150 nan 0.000 0.444 4444 Q N -0.371 119.505 119.800 0.126 0.000 2.016 4444 Q HA -0.130 4.208 4.340 -0.002 0.000 0.200 4444 Q C 2.025 178.071 176.000 0.076 0.000 0.978 4444 Q CA 1.699 57.562 55.803 0.100 0.000 0.833 4444 Q CB -0.243 28.566 28.738 0.119 0.000 0.895 4444 Q HN 0.683 nan 8.270 nan 0.000 0.427 4445 I N 0.801 121.414 120.570 0.072 0.000 2.208 4445 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 4445 I C 2.214 178.357 176.117 0.043 0.000 1.097 4445 I CA 1.767 63.099 61.300 0.053 0.000 1.363 4445 I CB -0.330 37.698 38.000 0.046 0.000 1.051 4445 I HN 0.411 nan 8.210 nan 0.000 0.413 4446 T N -1.939 112.640 114.554 0.042 0.000 3.144 4446 T HA 0.289 4.638 4.350 -0.002 0.000 0.249 4446 T C 1.365 176.088 174.700 0.038 0.000 1.089 4446 T CA 0.289 62.408 62.100 0.033 0.000 0.989 4446 T CB 0.171 69.055 68.868 0.025 0.000 0.992 4446 T HN 0.560 nan 8.240 nan 0.000 0.540 4447 G N 1.921 110.748 108.800 0.045 0.000 2.221 4447 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.265 4447 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.265 4447 G C 0.042 174.969 174.900 0.045 0.000 1.041 4447 G CA 0.274 45.398 45.100 0.040 0.000 0.807 4447 G HN 0.602 nan 8.290 nan 0.000 0.502 4448 M N 0.281 119.920 119.600 0.066 0.000 2.232 4448 M HA 0.294 4.773 4.480 -0.002 0.000 0.321 4448 M C 0.786 177.122 176.300 0.060 0.000 1.101 4448 M CA 0.611 55.958 55.300 0.079 0.000 1.181 4448 M CB 0.361 33.044 32.600 0.140 0.000 1.432 4448 M HN 0.123 nan 8.290 nan 0.000 0.457 4449 T N 2.194 116.774 114.554 0.045 0.000 2.767 4449 T HA 0.503 4.851 4.350 -0.002 0.000 0.288 4449 T C -0.345 174.346 174.700 -0.015 0.000 0.963 4449 T CA -0.816 61.288 62.100 0.007 0.000 1.019 4449 T CB 0.583 69.450 68.868 -0.002 0.000 0.923 4449 T HN 0.534 nan 8.240 nan 0.000 0.468 4450 V N 1.154 121.024 119.914 -0.072 0.000 2.715 4450 V HA 0.844 4.963 4.120 -0.002 0.000 0.310 4450 V C -0.239 175.740 176.094 -0.191 0.000 1.054 4450 V CA -0.720 61.475 62.300 -0.176 0.000 0.928 4450 V CB 2.022 33.694 31.823 -0.251 0.000 1.007 4450 V HN 0.760 nan 8.190 nan 0.000 0.437 4451 T N 5.283 119.701 114.554 -0.228 0.000 2.786 4451 T HA 0.633 4.982 4.350 -0.002 0.000 0.283 4451 T C -0.272 174.276 174.700 -0.255 0.000 0.992 4451 T CA -0.050 61.931 62.100 -0.198 0.000 0.954 4451 T CB 0.828 69.613 68.868 -0.138 0.000 0.934 4451 T HN 0.639 nan 8.240 nan 0.000 0.440 4452 I N 3.557 123.956 120.570 -0.284 0.000 2.331 4452 I HA 0.355 4.523 4.170 -0.002 0.000 0.292 4452 I C 0.266 176.255 176.117 -0.213 0.000 0.998 4452 I CA -0.695 60.398 61.300 -0.346 0.000 1.267 4452 I CB 1.204 38.853 38.000 -0.584 0.000 1.386 4452 I HN 0.315 nan 8.210 nan 0.000 0.476 4453 K N 4.311 124.629 120.400 -0.136 0.000 2.265 4453 K HA 0.615 4.934 4.320 -0.002 0.000 0.267 4453 K C -0.534 176.044 176.600 -0.037 0.000 0.994 4453 K CA -0.423 55.819 56.287 -0.075 0.000 0.860 4453 K CB 1.935 34.406 32.500 -0.049 0.000 1.099 4453 K HN 0.528 nan 8.250 nan 0.000 0.448 4454 T N 1.127 115.658 114.554 -0.039 0.000 2.957 4454 T HA 0.176 4.524 4.350 -0.002 0.000 0.336 4454 T C -0.276 174.412 174.700 -0.020 0.000 1.462 4454 T CA -0.696 61.393 62.100 -0.018 0.000 1.073 4454 T CB 1.047 69.909 68.868 -0.011 0.000 1.319 4454 T HN 0.644 nan 8.240 nan 0.000 0.485 4455 N N 1.416 120.113 118.700 -0.005 0.000 2.416 4455 N HA 0.207 4.946 4.740 -0.002 0.000 0.177 4455 N C 0.904 176.431 175.510 0.027 0.000 1.036 4455 N CA 0.487 53.544 53.050 0.012 0.000 0.901 4455 N CB 0.230 38.730 38.487 0.021 0.000 0.976 4455 N HN 0.600 nan 8.380 nan 0.000 0.444 4456 A N 0.524 123.338 122.820 -0.010 0.000 3.168 4456 A HA 0.190 4.509 4.320 -0.002 0.000 0.260 4456 A C -0.054 177.379 177.584 -0.252 0.000 1.598 4456 A CA -0.369 51.630 52.037 -0.063 0.000 1.285 4456 A CB -0.593 18.349 19.000 -0.096 0.000 1.149 4456 A HN 0.399 nan 8.150 nan 0.000 0.630 4457 c N 3.115 121.674 118.600 -0.069 0.000 2.756 4457 c HA 0.555 5.124 4.570 -0.002 0.000 0.504 4457 c C 0.154 174.247 174.090 0.004 0.000 1.028 4457 c CA -0.201 56.084 56.329 -0.074 0.000 1.167 4457 c CB -2.584 39.912 42.510 -0.024 0.000 1.444 4457 c HN 0.847 nan 8.230 nan 0.000 0.577 4458 H N 0.563 119.647 119.070 0.024 0.000 3.014 4458 H HA 0.448 5.002 4.556 -0.003 0.000 0.337 4458 H C -0.754 174.601 175.328 0.045 0.000 1.320 4458 H CA -0.948 55.117 56.048 0.028 0.000 1.128 4458 H CB -0.095 29.686 29.762 0.032 0.000 1.862 4458 H HN 0.151 nan 8.280 nan 0.000 0.536 4459 N N 0.468 119.282 118.700 0.191 0.000 2.412 4459 N HA 0.242 4.980 4.740 -0.002 0.000 0.258 4459 N C 1.239 176.879 175.510 0.216 0.000 1.236 4459 N CA 2.059 55.196 53.050 0.145 0.000 0.882 4459 N CB 0.837 39.394 38.487 0.117 0.000 1.066 4459 N HN 1.114 nan 8.380 nan 0.000 0.465 4460 G N 0.741 109.642 108.800 0.168 0.000 2.176 4460 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.253 4460 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.253 4460 G C 0.546 175.608 174.900 0.271 0.000 0.979 4460 G CA 0.141 45.367 45.100 0.210 0.000 0.641 4460 G HN 0.870 nan 8.290 nan 0.000 0.530 4461 G N 0.156 108.969 108.800 0.021 0.000 2.569 4461 G HA2 0.651 4.610 3.960 -0.002 0.000 0.249 4461 G HA3 0.651 4.610 3.960 -0.002 0.000 0.249 4461 G C 0.633 175.558 174.900 0.041 0.000 1.216 4461 G CA 0.528 45.544 45.100 -0.139 0.000 0.845 4461 G HN 1.200 nan 8.290 nan 0.000 0.568 4462 G N -0.929 107.797 108.800 -0.123 0.000 2.462 4462 G HA2 0.743 4.702 3.960 -0.002 0.000 0.319 4462 G HA3 0.743 4.702 3.960 -0.002 0.000 0.319 4462 G C -0.888 173.853 174.900 -0.264 0.000 1.171 4462 G CA -0.628 44.062 45.100 -0.684 0.000 0.920 4462 G HN 1.013 nan 8.290 nan 0.000 0.499 4463 F N -1.581 118.103 119.950 -0.445 0.000 2.662 4463 F HA 0.689 5.213 4.527 -0.003 0.000 0.312 4463 F C 0.415 176.099 175.800 -0.194 0.000 1.113 4463 F CA -0.579 57.273 58.000 -0.247 0.000 0.951 4463 F CB 1.827 40.713 39.000 -0.191 0.000 1.344 4463 F HN 0.518 nan 8.300 nan 0.000 0.462 4464 S N -1.951 113.743 115.700 -0.009 0.000 2.684 4464 S HA 0.321 4.790 4.470 -0.002 0.000 0.268 4464 S C -0.465 174.203 174.600 0.114 0.000 1.075 4464 S CA -0.294 57.868 58.200 -0.064 0.000 1.184 4464 S CB -0.245 62.903 63.200 -0.087 0.000 1.129 4464 S HN 0.674 nan 8.310 nan 0.000 0.630 4465 E N 1.570 121.867 120.200 0.163 0.000 2.174 4465 E HA 0.627 4.976 4.350 -0.002 0.000 0.282 4465 E C -1.411 175.221 176.600 0.052 0.000 0.992 4465 E CA -0.631 55.820 56.400 0.085 0.000 0.803 4465 E CB 2.084 31.802 29.700 0.031 0.000 1.090 4465 E HN 0.184 nan 8.360 nan 0.000 0.396 4466 V N 4.450 124.343 119.914 -0.036 0.000 2.760 4466 V HA 0.411 4.530 4.120 -0.002 0.000 0.309 4466 V C -0.351 175.532 176.094 -0.352 0.000 1.077 4466 V CA -0.762 61.377 62.300 -0.268 0.000 0.910 4466 V CB 1.793 33.359 31.823 -0.429 0.000 1.008 4466 V HN 0.595 nan 8.190 nan 0.000 0.424 4467 I N 3.886 124.237 120.570 -0.365 0.000 2.392 4467 I HA 0.516 4.685 4.170 -0.002 0.000 0.295 4467 I C -1.103 174.800 176.117 -0.356 0.000 0.985 4467 I CA -0.252 60.906 61.300 -0.236 0.000 1.221 4467 I CB 1.479 39.411 38.000 -0.113 0.000 1.366 4467 I HN 0.440 nan 8.210 nan 0.000 0.467 4468 F N 5.374 125.326 119.950 0.003 0.000 2.444 4468 F HA 0.594 5.119 4.527 -0.003 0.000 0.342 4468 F C 0.433 176.233 175.800 0.001 0.000 1.121 4468 F CA -0.569 57.433 58.000 0.004 0.000 0.997 4468 F CB 1.164 40.171 39.000 0.013 0.000 1.130 4468 F HN 0.327 nan 8.300 nan 0.000 0.454 4469 R N 0.000 120.583 120.500 0.138 0.000 2.786 4469 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 4469 R CA 0.000 56.152 56.100 0.087 0.000 0.921 4469 R CB 0.000 30.326 30.300 0.043 0.000 0.687 4469 R HN 0.000 nan 8.270 nan 0.000 0.535