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 2j9d_1_D DATA FIRST_RESID -1 DATA SEQUENCE GSMKKVEAII RPEKLEIVKK ALSDAGYVGM TVSEVKGRGV QXXXXXXXXX DATA SEQUENCE XXXXXDLIPK VKIELVVKEE DVDNVIDIIC ENARTGNPGD GKIFVIPVER DATA SEQUENCE VVRVRTKEEG KEALLEH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.906 174.900 0.011 0.000 0.946 -1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 0 S N -0.830 114.876 115.700 0.011 0.000 2.671 0 S HA 0.856 5.326 4.470 -0.000 0.000 0.299 0 S C -0.455 174.153 174.600 0.012 0.000 1.116 0 S CA -0.910 57.296 58.200 0.010 0.000 0.912 0 S CB 2.045 65.250 63.200 0.008 0.000 1.130 0 S HN 0.618 nan 8.310 nan 0.000 0.501 1 M N 1.825 121.431 119.600 0.011 0.000 2.472 1 M HA 0.611 5.091 4.480 -0.000 0.000 0.331 1 M C -0.643 175.662 176.300 0.008 0.000 1.170 1 M CA -0.475 54.832 55.300 0.011 0.000 1.009 1 M CB 1.574 34.182 32.600 0.013 0.000 1.672 1 M HN 0.690 nan 8.290 nan 0.000 0.453 2 K N 1.513 121.916 120.400 0.005 0.000 2.422 2 K HA 0.437 4.757 4.320 -0.000 0.000 0.251 2 K C -1.017 175.583 176.600 -0.001 0.000 0.933 2 K CA -0.764 55.525 56.287 0.003 0.000 0.798 2 K CB 2.849 35.348 32.500 -0.002 0.000 1.238 2 K HN 0.539 nan 8.250 nan 0.000 0.428 3 K N 1.736 122.140 120.400 0.006 0.000 2.248 3 K HA 0.270 4.590 4.320 -0.000 0.000 0.281 3 K C -0.790 175.816 176.600 0.009 0.000 1.054 3 K CA -0.468 55.824 56.287 0.008 0.000 0.903 3 K CB 0.808 33.319 32.500 0.019 0.000 1.077 3 K HN 0.267 nan 8.250 nan 0.000 0.474 4 V N 4.995 124.900 119.914 -0.015 0.000 2.383 4 V HA 0.218 4.338 4.120 -0.000 0.000 0.275 4 V C -0.349 175.736 176.094 -0.015 0.000 1.036 4 V CA -0.535 61.750 62.300 -0.025 0.000 0.889 4 V CB 1.099 32.877 31.823 -0.075 0.000 0.985 4 V HN 0.820 nan 8.190 nan 0.000 0.459 5 E N 3.493 123.700 120.200 0.012 0.000 2.145 5 E HA 0.715 5.065 4.350 -0.000 0.000 0.270 5 E C -0.520 176.026 176.600 -0.091 0.000 0.906 5 E CA -0.557 55.853 56.400 0.016 0.000 0.761 5 E CB 2.212 31.997 29.700 0.142 0.000 1.116 5 E HN 0.768 nan 8.360 nan 0.000 0.408 6 A N 4.415 127.176 122.820 -0.099 0.000 2.318 6 A HA 0.512 4.832 4.320 -0.000 0.000 0.317 6 A C -0.644 176.869 177.584 -0.118 0.000 1.159 6 A CA -0.709 51.234 52.037 -0.157 0.000 0.799 6 A CB 0.672 19.603 19.000 -0.115 0.000 1.194 6 A HN 0.498 nan 8.150 nan 0.000 0.479 7 I N 4.861 125.337 120.570 -0.157 0.000 2.307 7 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 7 I C 0.102 176.172 176.117 -0.079 0.000 1.021 7 I CA 0.031 61.281 61.300 -0.083 0.000 1.224 7 I CB 0.195 38.162 38.000 -0.055 0.000 1.376 7 I HN 0.716 nan 8.210 nan 0.000 0.470 8 I N 3.482 124.022 120.570 -0.051 0.000 3.239 8 I HA 0.615 4.785 4.170 -0.000 0.000 0.314 8 I C -0.156 175.946 176.117 -0.026 0.000 1.126 8 I CA -1.392 59.882 61.300 -0.044 0.000 0.973 8 I CB 1.914 39.888 38.000 -0.044 0.000 1.252 8 I HN 0.343 nan 8.210 nan 0.000 0.463 9 R N 1.871 122.357 120.500 -0.023 0.000 2.537 9 R HA 0.216 4.556 4.340 -0.000 0.000 0.280 9 R C -1.844 174.449 176.300 -0.012 0.000 1.058 9 R CA -1.128 54.964 56.100 -0.015 0.000 1.057 9 R CB 0.225 30.517 30.300 -0.014 0.000 0.973 9 R HN 0.460 nan 8.270 nan 0.000 0.438 10 P HA -0.237 nan 4.420 nan 0.000 0.217 10 P C 0.799 178.096 177.300 -0.005 0.000 1.148 10 P CA 1.254 64.350 63.100 -0.006 0.000 0.828 10 P CB 0.145 31.843 31.700 -0.003 0.000 0.783 11 E N -0.387 119.810 120.200 -0.006 0.000 2.482 11 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 11 E C 0.964 177.560 176.600 -0.006 0.000 1.047 11 E CA 0.903 57.300 56.400 -0.005 0.000 0.869 11 E CB -0.430 29.267 29.700 -0.004 0.000 0.836 11 E HN 0.188 nan 8.360 nan 0.000 0.520 12 K N 0.560 120.955 120.400 -0.008 0.000 2.374 12 K HA 0.117 4.437 4.320 -0.000 0.000 0.196 12 K C 1.791 178.386 176.600 -0.009 0.000 1.023 12 K CA -0.133 56.148 56.287 -0.010 0.000 1.103 12 K CB -0.015 32.476 32.500 -0.014 0.000 0.848 12 K HN 0.125 nan 8.250 nan 0.000 0.528 13 L N 1.980 123.199 121.223 -0.008 0.000 2.012 13 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 13 L C 1.877 178.746 176.870 -0.002 0.000 1.073 13 L CA 2.008 56.844 54.840 -0.006 0.000 0.748 13 L CB -0.248 41.809 42.059 -0.004 0.000 0.891 13 L HN 0.032 nan 8.230 nan 0.000 0.431 14 E N -0.363 119.837 120.200 -0.001 0.000 2.077 14 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 14 E C 2.236 178.838 176.600 0.002 0.000 0.989 14 E CA 1.509 57.910 56.400 0.001 0.000 0.800 14 E CB -0.531 29.170 29.700 0.001 0.000 0.746 14 E HN 0.527 nan 8.360 nan 0.000 0.452 15 I N 0.637 121.208 120.570 0.000 0.000 2.252 15 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 15 I C 2.219 178.338 176.117 0.003 0.000 1.102 15 I CA 0.817 62.118 61.300 0.001 0.000 1.385 15 I CB -0.371 37.628 38.000 -0.001 0.000 1.064 15 I HN -0.161 nan 8.210 nan 0.000 0.414 16 V N 1.239 121.152 119.914 -0.001 0.000 2.287 16 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 16 V C 2.606 178.705 176.094 0.009 0.000 1.053 16 V CA 2.306 64.606 62.300 -0.001 0.000 1.027 16 V CB -0.904 30.912 31.823 -0.011 0.000 0.646 16 V HN 0.485 nan 8.190 nan 0.000 0.447 17 K N 0.311 120.716 120.400 0.009 0.000 2.057 17 K HA -0.279 4.041 4.320 -0.000 0.000 0.207 17 K C 2.214 178.828 176.600 0.023 0.000 1.049 17 K CA 2.012 58.309 56.287 0.016 0.000 0.931 17 K CB -0.112 32.395 32.500 0.011 0.000 0.714 17 K HN 0.314 nan 8.250 nan 0.000 0.440 18 K N 0.625 121.034 120.400 0.016 0.000 2.025 18 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 18 K C 1.849 178.463 176.600 0.022 0.000 1.049 18 K CA 1.506 57.802 56.287 0.016 0.000 0.933 18 K CB -0.442 32.064 32.500 0.010 0.000 0.714 18 K HN 0.240 nan 8.250 nan 0.000 0.438 19 A N 0.759 123.593 122.820 0.024 0.000 1.908 19 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 19 A C 2.240 179.861 177.584 0.062 0.000 1.181 19 A CA 1.759 53.815 52.037 0.032 0.000 0.627 19 A CB -0.806 18.209 19.000 0.025 0.000 0.818 19 A HN 0.339 nan 8.150 nan 0.000 0.445 20 L N -0.876 120.392 121.223 0.075 0.000 2.046 20 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 20 L C 2.948 179.906 176.870 0.146 0.000 1.077 20 L CA 1.548 56.478 54.840 0.150 0.000 0.747 20 L CB -0.398 41.729 42.059 0.113 0.000 0.896 20 L HN 0.501 nan 8.230 nan 0.000 0.432 21 S N -0.374 115.369 115.700 0.072 0.000 2.368 21 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 21 S C 1.625 176.224 174.600 -0.002 0.000 1.030 21 S CA 1.649 59.867 58.200 0.031 0.000 0.999 21 S CB -0.222 62.990 63.200 0.019 0.000 0.844 21 S HN 0.388 nan 8.310 nan 0.000 0.459 22 D N 1.153 121.557 120.400 0.006 0.000 2.178 22 D HA 0.048 4.688 4.640 -0.000 0.000 0.201 22 D C 1.781 178.063 176.300 -0.031 0.000 0.980 22 D CA 1.188 55.182 54.000 -0.010 0.000 0.842 22 D CB -0.347 40.454 40.800 0.002 0.000 0.948 22 D HN 0.489 nan 8.370 nan 0.000 0.472 23 A N -0.836 121.973 122.820 -0.018 0.000 2.251 23 A HA 0.453 4.773 4.320 -0.000 0.000 0.209 23 A C 1.709 179.100 177.584 -0.322 0.000 1.187 23 A CA 0.988 52.981 52.037 -0.074 0.000 0.823 23 A CB -0.118 18.937 19.000 0.092 0.000 0.846 23 A HN 0.241 nan 8.150 nan 0.000 0.486 24 G N -2.187 106.448 108.800 -0.275 0.000 2.176 24 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.232 24 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.232 24 G C -0.087 174.552 174.900 -0.434 0.000 0.986 24 G CA 0.141 45.025 45.100 -0.361 0.000 0.643 24 G HN 0.489 nan 8.290 nan 0.000 0.522 25 Y N 0.980 121.269 120.300 -0.019 0.000 2.676 25 Y HA 0.427 4.977 4.550 -0.000 0.000 0.338 25 Y C 1.609 177.499 175.900 -0.017 0.000 1.057 25 Y CA -0.266 57.823 58.100 -0.019 0.000 1.314 25 Y CB 1.033 39.483 38.460 -0.015 0.000 1.164 25 Y HN 0.267 nan 8.280 nan 0.000 0.509 26 V N -0.695 119.264 119.914 0.075 0.000 3.431 26 V HA 0.350 4.470 4.120 -0.000 0.000 0.253 26 V C 1.117 177.238 176.094 0.045 0.000 1.184 26 V CA 0.427 62.753 62.300 0.043 0.000 1.104 26 V CB -0.078 31.749 31.823 0.006 0.000 0.799 26 V HN 0.672 nan 8.190 nan 0.000 0.462 27 G N 2.922 111.754 108.800 0.053 0.000 2.444 27 G HA2 0.592 4.552 3.960 -0.000 0.000 0.303 27 G HA3 0.592 4.552 3.960 -0.000 0.000 0.303 27 G C -0.461 174.465 174.900 0.043 0.000 1.032 27 G CA -0.208 44.916 45.100 0.041 0.000 1.137 27 G HN 0.700 nan 8.290 nan 0.000 0.430 28 M N 0.589 120.208 119.600 0.032 0.000 2.550 28 M HA 0.737 5.217 4.480 -0.000 0.000 0.292 28 M C -0.916 175.394 176.300 0.016 0.000 1.221 28 M CA -0.694 54.619 55.300 0.022 0.000 0.873 28 M CB 2.320 34.931 32.600 0.019 0.000 1.727 28 M HN 0.025 nan 8.290 nan 0.000 0.459 29 T N 1.818 116.379 114.554 0.012 0.000 2.829 29 T HA 0.720 5.069 4.350 -0.000 0.000 0.280 29 T C -1.018 173.687 174.700 0.009 0.000 0.999 29 T CA -0.575 61.532 62.100 0.012 0.000 0.983 29 T CB 1.778 70.654 68.868 0.013 0.000 0.968 29 T HN 0.540 nan 8.240 nan 0.000 0.446 30 V N 3.362 123.281 119.914 0.009 0.000 2.604 30 V HA 0.744 4.864 4.120 -0.000 0.000 0.305 30 V C -0.302 175.797 176.094 0.008 0.000 1.043 30 V CA -0.782 61.522 62.300 0.007 0.000 0.888 30 V CB 2.012 33.838 31.823 0.005 0.000 0.995 30 V HN 1.078 nan 8.190 nan 0.000 0.429 31 S N 2.549 118.254 115.700 0.009 0.000 2.570 31 S HA 0.733 5.203 4.470 -0.000 0.000 0.286 31 S C -1.050 173.556 174.600 0.009 0.000 1.099 31 S CA -1.037 57.169 58.200 0.010 0.000 0.913 31 S CB 2.257 65.465 63.200 0.013 0.000 1.085 31 S HN 0.574 nan 8.310 nan 0.000 0.480 32 E N 1.132 121.337 120.200 0.009 0.000 2.194 32 E HA 0.548 4.898 4.350 -0.000 0.000 0.284 32 E C 0.009 176.615 176.600 0.010 0.000 1.035 32 E CA -0.416 55.989 56.400 0.008 0.000 0.836 32 E CB 1.187 30.891 29.700 0.007 0.000 1.070 32 E HN 0.657 nan 8.360 nan 0.000 0.401 33 V N -0.008 119.913 119.914 0.012 0.000 3.164 33 V HA 0.662 4.782 4.120 -0.000 0.000 0.313 33 V C -0.617 175.485 176.094 0.013 0.000 1.188 33 V CA -1.053 61.256 62.300 0.015 0.000 1.058 33 V CB 2.111 33.947 31.823 0.023 0.000 1.110 33 V HN 0.417 nan 8.190 nan 0.000 0.453 34 K N 0.045 120.455 120.400 0.016 0.000 2.378 34 K HA 0.770 5.090 4.320 -0.000 0.000 0.252 34 K C -0.486 176.125 176.600 0.019 0.000 0.931 34 K CA -0.242 56.053 56.287 0.014 0.000 0.794 34 K CB 2.267 34.774 32.500 0.011 0.000 1.181 34 K HN 1.224 nan 8.250 nan 0.000 0.425 35 G N 1.337 110.147 108.800 0.017 0.000 2.524 35 G HA2 0.296 4.256 3.960 -0.000 0.000 0.310 35 G HA3 0.296 4.256 3.960 -0.000 0.000 0.310 35 G C -0.763 174.148 174.900 0.017 0.000 1.279 35 G CA -0.852 44.261 45.100 0.022 0.000 0.974 35 G HN 0.432 nan 8.290 nan 0.000 0.484 36 R N 1.719 122.231 120.500 0.020 0.000 2.605 36 R HA 0.161 4.501 4.340 -0.000 0.000 0.271 36 R C 1.128 177.436 176.300 0.014 0.000 1.418 36 R CA 0.204 56.313 56.100 0.016 0.000 1.102 36 R CB 0.356 30.666 30.300 0.016 0.000 1.131 36 R HN 0.549 nan 8.270 nan 0.000 0.554 37 G N 1.789 110.595 108.800 0.010 0.000 2.935 37 G HA2 0.382 4.342 3.960 -0.000 0.000 0.157 37 G HA3 0.382 4.342 3.960 -0.000 0.000 0.157 37 G C 0.298 175.202 174.900 0.006 0.000 1.712 37 G CA 0.176 45.280 45.100 0.007 0.000 1.071 37 G HN 0.459 nan 8.290 nan 0.000 0.539 38 V N -3.138 116.779 119.914 0.004 0.000 3.204 38 V HA 0.860 4.980 4.120 -0.000 0.000 0.316 38 V C 0.664 176.758 176.094 0.001 0.000 1.160 38 V CA 0.858 63.160 62.300 0.002 0.000 1.044 38 V CB 0.455 32.279 31.823 0.002 0.000 1.136 38 V HN 2.243 nan 8.190 nan 0.000 0.455 55 L N 3.701 124.928 121.223 0.006 0.000 2.325 55 L HA 0.608 4.948 4.340 -0.000 0.000 0.279 55 L C 0.575 177.449 176.870 0.006 0.000 1.054 55 L CA -0.818 54.026 54.840 0.008 0.000 0.804 55 L CB 1.404 43.468 42.059 0.009 0.000 1.200 55 L HN 0.329 nan 8.230 nan 0.000 0.436 56 I N -0.176 120.398 120.570 0.007 0.000 2.562 56 I HA 0.603 4.773 4.170 -0.000 0.000 0.301 56 I C -2.461 173.659 176.117 0.005 0.000 1.003 56 I CA -2.703 58.599 61.300 0.005 0.000 1.127 56 I CB 1.481 39.484 38.000 0.003 0.000 1.304 56 I HN 0.276 nan 8.210 nan 0.000 0.446 57 P HA 0.090 nan 4.420 nan 0.000 0.262 57 P C -1.081 176.221 177.300 0.003 0.000 1.182 57 P CA 0.271 63.374 63.100 0.004 0.000 0.761 57 P CB 0.335 32.037 31.700 0.003 0.000 0.795 58 K N 1.198 121.600 120.400 0.004 0.000 2.439 58 K HA 0.628 4.948 4.320 -0.000 0.000 0.260 58 K C -1.138 175.462 176.600 0.001 0.000 1.032 58 K CA -1.100 55.187 56.287 0.001 0.000 0.882 58 K CB 1.980 34.480 32.500 0.001 0.000 1.420 58 K HN 0.044 nan 8.250 nan 0.000 0.455 59 V N 1.539 121.450 119.914 -0.004 0.000 2.495 59 V HA 0.296 4.416 4.120 -0.000 0.000 0.298 59 V C -0.435 175.656 176.094 -0.006 0.000 1.031 59 V CA -0.801 61.497 62.300 -0.003 0.000 0.871 59 V CB 1.772 33.592 31.823 -0.006 0.000 0.988 59 V HN 0.563 nan 8.190 nan 0.000 0.432 60 K N 5.494 125.895 120.400 0.002 0.000 2.240 60 K HA 0.600 4.920 4.320 -0.000 0.000 0.271 60 K C -1.163 175.437 176.600 -0.000 0.000 1.018 60 K CA -0.467 55.822 56.287 0.004 0.000 0.874 60 K CB 0.941 33.455 32.500 0.023 0.000 1.098 60 K HN 0.602 nan 8.250 nan 0.000 0.458 61 I N 3.815 124.377 120.570 -0.012 0.000 2.377 61 I HA 0.216 4.386 4.170 -0.000 0.000 0.293 61 I C -0.328 175.783 176.117 -0.010 0.000 0.987 61 I CA -0.596 60.697 61.300 -0.012 0.000 1.185 61 I CB 1.731 39.717 38.000 -0.023 0.000 1.341 61 I HN 0.536 nan 8.210 nan 0.000 0.455 62 E N 6.153 126.352 120.200 -0.002 0.000 2.199 62 E HA 0.543 4.893 4.350 -0.000 0.000 0.265 62 E C -1.429 175.168 176.600 -0.004 0.000 0.882 62 E CA -0.806 55.596 56.400 0.002 0.000 0.759 62 E CB 2.791 32.500 29.700 0.015 0.000 1.148 62 E HN 0.202 nan 8.360 nan 0.000 0.412 63 L N 3.634 124.847 121.223 -0.017 0.000 2.406 63 L HA 0.373 4.713 4.340 -0.000 0.000 0.272 63 L C -1.470 175.386 176.870 -0.022 0.000 0.980 63 L CA -0.870 53.957 54.840 -0.022 0.000 0.831 63 L CB 1.935 43.959 42.059 -0.059 0.000 1.253 63 L HN 0.335 nan 8.230 nan 0.000 0.406 64 V N 5.943 125.856 119.914 -0.001 0.000 2.364 64 V HA 0.664 4.784 4.120 -0.000 0.000 0.272 64 V C -0.038 176.063 176.094 0.011 0.000 1.036 64 V CA -0.286 62.016 62.300 0.003 0.000 0.880 64 V CB 1.451 33.281 31.823 0.012 0.000 0.991 64 V HN 0.639 nan 8.190 nan 0.000 0.460 65 V N 2.478 122.393 119.914 0.001 0.000 3.141 65 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 65 V C -0.291 175.817 176.094 0.024 0.000 1.157 65 V CA -1.566 60.747 62.300 0.022 0.000 1.041 65 V CB 1.862 33.669 31.823 -0.026 0.000 1.071 65 V HN 0.664 nan 8.190 nan 0.000 0.441 66 K N 1.271 121.698 120.400 0.045 0.000 2.436 66 K HA 0.091 4.411 4.320 -0.000 0.000 0.275 66 K C 1.242 177.856 176.600 0.024 0.000 0.999 66 K CA 0.178 56.486 56.287 0.035 0.000 0.980 66 K CB 0.487 33.014 32.500 0.046 0.000 0.919 66 K HN 0.853 nan 8.250 nan 0.000 0.484 67 E N 3.377 123.587 120.200 0.016 0.000 2.114 67 E HA -0.299 4.051 4.350 -0.000 0.000 0.199 67 E C 1.351 177.958 176.600 0.011 0.000 1.008 67 E CA 1.997 58.402 56.400 0.009 0.000 0.810 67 E CB 0.171 29.876 29.700 0.009 0.000 0.739 67 E HN 0.758 nan 8.360 nan 0.000 0.456 68 E N -0.319 119.893 120.200 0.021 0.000 2.265 68 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 68 E C 0.842 177.463 176.600 0.036 0.000 0.996 68 E CA 1.275 57.690 56.400 0.026 0.000 0.832 68 E CB -0.081 29.637 29.700 0.029 0.000 0.756 68 E HN 0.142 nan 8.360 nan 0.000 0.491 69 D N 0.657 121.085 120.400 0.045 0.000 2.349 69 D HA 0.038 4.678 4.640 -0.000 0.000 0.214 69 D C 1.852 178.132 176.300 -0.034 0.000 1.063 69 D CA 0.087 54.126 54.000 0.065 0.000 0.847 69 D CB 0.685 41.589 40.800 0.174 0.000 0.933 69 D HN 0.081 nan 8.370 nan 0.000 0.513 70 V N 1.353 121.243 119.914 -0.040 0.000 2.295 70 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 70 V C 1.871 177.926 176.094 -0.065 0.000 1.049 70 V CA 1.681 63.940 62.300 -0.069 0.000 1.024 70 V CB -0.257 31.543 31.823 -0.039 0.000 0.648 70 V HN 0.066 nan 8.190 nan 0.000 0.447 71 D N 0.057 120.438 120.400 -0.032 0.000 2.123 71 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 71 D C 2.071 178.355 176.300 -0.026 0.000 0.992 71 D CA 1.563 55.549 54.000 -0.024 0.000 0.833 71 D CB -0.478 40.318 40.800 -0.006 0.000 0.954 71 D HN 0.430 nan 8.370 nan 0.000 0.455 72 N N 0.272 118.965 118.700 -0.013 0.000 2.084 72 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 72 N C 1.712 177.194 175.510 -0.046 0.000 1.030 72 N CA 0.891 53.947 53.050 0.011 0.000 0.849 72 N CB -0.221 38.321 38.487 0.093 0.000 1.012 72 N HN -0.028 nan 8.380 nan 0.000 0.423 73 V N 1.036 120.845 119.914 -0.175 0.000 2.343 73 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 73 V C 2.311 178.314 176.094 -0.152 0.000 1.051 73 V CA 1.401 63.528 62.300 -0.289 0.000 1.036 73 V CB -0.469 31.082 31.823 -0.453 0.000 0.654 73 V HN 0.338 nan 8.190 nan 0.000 0.451 74 I N -0.000 120.502 120.570 -0.113 0.000 2.226 74 I HA -0.230 3.939 4.170 -0.000 0.000 0.245 74 I C 2.337 178.419 176.117 -0.058 0.000 1.100 74 I CA 1.561 62.813 61.300 -0.081 0.000 1.374 74 I CB -0.506 37.455 38.000 -0.064 0.000 1.057 74 I HN 0.333 nan 8.210 nan 0.000 0.413 75 D N 1.106 121.481 120.400 -0.041 0.000 2.092 75 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 75 D C 2.252 178.540 176.300 -0.019 0.000 0.994 75 D CA 1.452 55.438 54.000 -0.023 0.000 0.828 75 D CB -0.266 40.529 40.800 -0.008 0.000 0.963 75 D HN 0.320 nan 8.370 nan 0.000 0.450 76 I N 0.780 121.341 120.570 -0.015 0.000 2.208 76 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 76 I C 2.437 178.543 176.117 -0.018 0.000 1.097 76 I CA 0.833 62.132 61.300 -0.003 0.000 1.363 76 I CB -0.215 37.797 38.000 0.021 0.000 1.051 76 I HN -0.016 nan 8.210 nan 0.000 0.413 77 I N -0.023 120.523 120.570 -0.041 0.000 2.179 77 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 77 I C 2.741 178.832 176.117 -0.043 0.000 1.088 77 I CA 1.221 62.492 61.300 -0.047 0.000 1.357 77 I CB -0.510 37.447 38.000 -0.070 0.000 1.051 77 I HN 0.354 nan 8.210 nan 0.000 0.409 78 C N 0.814 120.087 119.300 -0.044 0.000 2.413 78 C HA -0.198 4.262 4.460 -0.000 0.000 0.276 78 C C 2.863 177.836 174.990 -0.027 0.000 1.236 78 C CA 1.505 60.499 59.018 -0.039 0.000 1.735 78 C CB -1.102 26.615 27.740 -0.037 0.000 2.031 78 C HN 0.596 nan 8.230 nan 0.000 0.474 79 E N 1.177 121.365 120.200 -0.020 0.000 2.077 79 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 79 E C 1.385 177.978 176.600 -0.012 0.000 0.989 79 E CA 1.952 58.344 56.400 -0.013 0.000 0.800 79 E CB -0.306 29.390 29.700 -0.007 0.000 0.746 79 E HN 0.735 nan 8.360 nan 0.000 0.452 80 N N -0.487 118.205 118.700 -0.013 0.000 2.392 80 N HA 0.120 4.860 4.740 -0.000 0.000 0.177 80 N C 1.176 176.677 175.510 -0.015 0.000 1.066 80 N CA 0.631 53.674 53.050 -0.010 0.000 0.895 80 N CB 0.501 38.985 38.487 -0.006 0.000 0.988 80 N HN 0.241 nan 8.380 nan 0.000 0.457 81 A N 1.140 123.947 122.820 -0.022 0.000 2.169 81 A HA 0.071 4.391 4.320 -0.000 0.000 0.210 81 A C 0.859 178.428 177.584 -0.024 0.000 1.168 81 A CA -0.177 51.845 52.037 -0.026 0.000 0.813 81 A CB -0.100 18.878 19.000 -0.037 0.000 0.861 81 A HN 0.268 nan 8.150 nan 0.000 0.481 82 R N 0.113 120.599 120.500 -0.023 0.000 2.594 82 R HA 0.360 4.700 4.340 -0.000 0.000 0.272 82 R C 0.472 176.762 176.300 -0.015 0.000 1.074 82 R CA 0.788 56.875 56.100 -0.021 0.000 1.105 82 R CB 0.125 30.413 30.300 -0.020 0.000 1.008 82 R HN 0.131 nan 8.270 nan 0.000 0.472 83 T N -2.375 112.170 114.554 -0.014 0.000 2.969 83 T HA 0.269 4.619 4.350 -0.000 0.000 0.258 83 T C 1.280 175.975 174.700 -0.009 0.000 0.962 83 T CA 0.222 62.316 62.100 -0.011 0.000 0.903 83 T CB 0.480 69.342 68.868 -0.010 0.000 1.177 83 T HN 0.923 nan 8.240 nan 0.000 0.511 84 G N 1.733 110.526 108.800 -0.010 0.000 2.194 84 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.236 84 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.236 84 G C -0.223 174.673 174.900 -0.008 0.000 0.987 84 G CA -0.130 44.965 45.100 -0.009 0.000 0.635 84 G HN 0.655 nan 8.290 nan 0.000 0.520 85 N N 1.646 120.341 118.700 -0.008 0.000 2.487 85 N HA 0.573 5.313 4.740 -0.000 0.000 0.292 85 N C -2.520 172.985 175.510 -0.008 0.000 1.108 85 N CA -1.728 51.318 53.050 -0.007 0.000 0.956 85 N CB 0.639 39.122 38.487 -0.006 0.000 1.176 85 N HN -0.030 nan 8.380 nan 0.000 0.484 86 P HA -0.095 nan 4.420 nan 0.000 0.259 86 P C 0.636 177.932 177.300 -0.007 0.000 1.120 86 P CA 1.428 64.525 63.100 -0.006 0.000 0.759 86 P CB -0.081 31.617 31.700 -0.003 0.000 0.704 87 G N 3.050 111.845 108.800 -0.008 0.000 2.144 87 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 87 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 87 G C 0.786 175.676 174.900 -0.017 0.000 0.988 87 G CA 0.155 45.249 45.100 -0.010 0.000 0.659 87 G HN 0.443 nan 8.290 nan 0.000 0.522 88 D N 0.505 120.893 120.400 -0.021 0.000 2.264 88 D HA 0.383 5.023 4.640 -0.000 0.000 0.208 88 D C 1.791 178.065 176.300 -0.043 0.000 0.966 88 D CA 2.550 56.533 54.000 -0.028 0.000 0.864 88 D CB 0.034 40.817 40.800 -0.028 0.000 0.933 88 D HN 1.693 nan 8.370 nan 0.000 0.499 89 G N -0.761 108.010 108.800 -0.048 0.000 2.422 89 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.607 89 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.607 89 G C -1.110 173.722 174.900 -0.114 0.000 1.270 89 G CA -0.855 44.200 45.100 -0.075 0.000 0.992 89 G HN 0.096 nan 8.290 nan 0.000 0.499 90 K N -1.011 119.269 120.400 -0.201 0.000 2.508 90 K HA 0.776 5.096 4.320 -0.000 0.000 0.260 90 K C -0.684 175.589 176.600 -0.546 0.000 0.949 90 K CA -0.584 55.503 56.287 -0.333 0.000 0.834 90 K CB 2.160 34.445 32.500 -0.359 0.000 1.365 90 K HN 0.575 nan 8.250 nan 0.000 0.437 91 I N 2.793 123.048 120.570 -0.524 0.000 2.474 91 I HA 0.488 4.658 4.170 -0.000 0.000 0.294 91 I C -1.089 174.714 176.117 -0.524 0.000 1.005 91 I CA -0.793 60.215 61.300 -0.486 0.000 1.113 91 I CB 1.008 38.873 38.000 -0.225 0.000 1.289 91 I HN 0.340 nan 8.210 nan 0.000 0.436 92 F N 4.676 124.613 119.950 -0.021 0.000 2.532 92 F HA 0.606 5.133 4.527 0.000 0.000 0.321 92 F C -0.167 175.620 175.800 -0.023 0.000 1.089 92 F CA -1.172 56.816 58.000 -0.019 0.000 0.926 92 F CB 1.664 40.655 39.000 -0.015 0.000 1.168 92 F HN -0.063 nan 8.300 nan 0.000 0.459 93 V N 4.553 124.570 119.914 0.172 0.000 2.384 93 V HA 0.502 4.622 4.120 -0.000 0.000 0.287 93 V C -0.166 175.970 176.094 0.071 0.000 1.020 93 V CA -0.634 61.715 62.300 0.083 0.000 0.850 93 V CB 1.583 33.431 31.823 0.042 0.000 0.987 93 V HN 0.581 nan 8.190 nan 0.000 0.436 94 I N 6.963 127.564 120.570 0.051 0.000 2.465 94 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 94 I C -2.327 173.800 176.117 0.017 0.000 1.014 94 I CA -2.205 59.113 61.300 0.030 0.000 1.093 94 I CB 2.966 40.984 38.000 0.030 0.000 1.267 94 I HN 0.415 nan 8.210 nan 0.000 0.431 95 P HA 0.075 nan 4.420 nan 0.000 0.268 95 P C -0.788 176.516 177.300 0.007 0.000 1.204 95 P CA -0.031 63.074 63.100 0.007 0.000 0.768 95 P CB 1.084 32.787 31.700 0.004 0.000 0.842 96 V N 4.028 123.946 119.914 0.007 0.000 2.409 96 V HA 0.167 4.287 4.120 -0.000 0.000 0.291 96 V C 1.297 177.395 176.094 0.007 0.000 1.020 96 V CA -0.127 62.177 62.300 0.008 0.000 0.848 96 V CB 1.238 33.066 31.823 0.009 0.000 0.990 96 V HN 0.523 nan 8.190 nan 0.000 0.430 97 E N 3.130 123.333 120.200 0.006 0.000 2.318 97 E HA 0.182 4.532 4.350 -0.000 0.000 0.193 97 E C 0.750 177.355 176.600 0.007 0.000 0.998 97 E CA 0.313 56.716 56.400 0.006 0.000 0.859 97 E CB 0.637 30.339 29.700 0.004 0.000 0.812 97 E HN 0.465 nan 8.360 nan 0.000 0.492 98 R N 0.125 120.630 120.500 0.008 0.000 2.594 98 R HA 0.378 4.718 4.340 -0.000 0.000 0.265 98 R C -1.968 174.339 176.300 0.011 0.000 1.070 98 R CA -0.420 55.685 56.100 0.009 0.000 0.909 98 R CB 2.121 32.426 30.300 0.008 0.000 1.243 98 R HN -0.145 nan 8.270 nan 0.000 0.455 99 V N 3.610 123.532 119.914 0.013 0.000 2.577 99 V HA 0.537 4.657 4.120 -0.000 0.000 0.303 99 V C -0.734 175.370 176.094 0.017 0.000 1.042 99 V CA -0.747 61.562 62.300 0.015 0.000 0.872 99 V CB 2.068 33.902 31.823 0.017 0.000 0.998 99 V HN 0.454 nan 8.190 nan 0.000 0.423 100 V N 4.239 124.163 119.914 0.017 0.000 2.588 100 V HA 0.540 4.660 4.120 -0.000 0.000 0.304 100 V C -0.174 175.932 176.094 0.020 0.000 1.042 100 V CA -0.954 61.356 62.300 0.018 0.000 0.877 100 V CB 2.118 33.950 31.823 0.014 0.000 0.996 100 V HN 0.847 nan 8.190 nan 0.000 0.425 101 R N 2.791 123.306 120.500 0.024 0.000 2.216 101 R HA 0.420 4.760 4.340 -0.000 0.000 0.332 101 R C 0.680 176.993 176.300 0.022 0.000 1.056 101 R CA -0.045 56.072 56.100 0.028 0.000 0.901 101 R CB 1.117 31.441 30.300 0.039 0.000 1.039 101 R HN 0.582 nan 8.270 nan 0.000 0.456 102 V N 4.943 124.869 119.914 0.020 0.000 2.287 102 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 102 V C 2.348 178.449 176.094 0.013 0.000 1.053 102 V CA 2.334 64.643 62.300 0.015 0.000 1.027 102 V CB -0.556 31.275 31.823 0.014 0.000 0.646 102 V HN 0.760 nan 8.190 nan 0.000 0.447 103 R N 0.225 120.733 120.500 0.014 0.000 2.075 103 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 103 R C 2.193 178.497 176.300 0.006 0.000 1.126 103 R CA 2.056 58.162 56.100 0.009 0.000 0.963 103 R CB -0.221 30.084 30.300 0.009 0.000 0.858 103 R HN 0.695 nan 8.270 nan 0.000 0.435 104 T N -2.736 111.824 114.554 0.009 0.000 3.023 104 T HA 0.227 4.577 4.350 -0.000 0.000 0.253 104 T C 0.463 175.168 174.700 0.008 0.000 1.038 104 T CA -0.273 61.830 62.100 0.006 0.000 0.962 104 T CB 0.425 69.296 68.868 0.005 0.000 1.018 104 T HN 0.158 nan 8.240 nan 0.000 0.521 105 K N 0.786 121.192 120.400 0.011 0.000 3.274 105 K HA -0.175 4.145 4.320 -0.000 0.000 0.305 105 K C -0.228 176.381 176.600 0.014 0.000 1.225 105 K CA 0.888 57.182 56.287 0.012 0.000 0.904 105 K CB -1.937 30.568 32.500 0.008 0.000 1.227 105 K HN 0.689 nan 8.250 nan 0.000 0.453 106 E N 0.973 121.184 120.200 0.018 0.000 2.422 106 E HA 0.074 4.424 4.350 -0.000 0.000 0.260 106 E C 0.306 176.920 176.600 0.023 0.000 1.108 106 E CA 0.514 56.927 56.400 0.022 0.000 0.943 106 E CB 0.487 30.206 29.700 0.031 0.000 0.961 106 E HN 0.129 nan 8.360 nan 0.000 0.443 107 E N -0.240 119.974 120.200 0.022 0.000 2.433 107 E HA 0.475 4.825 4.350 -0.000 0.000 0.273 107 E C 0.150 176.762 176.600 0.021 0.000 0.950 107 E CA -0.504 55.908 56.400 0.020 0.000 0.796 107 E CB 1.885 31.595 29.700 0.015 0.000 1.330 107 E HN 0.639 nan 8.360 nan 0.000 0.455 108 G N 1.598 110.409 108.800 0.019 0.000 2.552 108 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.265 108 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.265 108 G C 0.707 175.619 174.900 0.021 0.000 1.234 108 G CA 0.876 45.987 45.100 0.018 0.000 0.944 108 G HN 0.671 nan 8.290 nan 0.000 0.568 109 K N 0.322 120.734 120.400 0.020 0.000 2.147 109 K HA 0.056 4.376 4.320 -0.000 0.000 0.205 109 K C 2.049 178.663 176.600 0.023 0.000 1.049 109 K CA 2.362 58.661 56.287 0.019 0.000 0.936 109 K CB -0.301 32.209 32.500 0.017 0.000 0.722 109 K HN 0.664 nan 8.250 nan 0.000 0.446 110 E N 0.772 120.991 120.200 0.032 0.000 2.118 110 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 110 E C 2.120 178.758 176.600 0.064 0.000 0.992 110 E CA 1.222 57.653 56.400 0.051 0.000 0.804 110 E CB -0.226 29.502 29.700 0.048 0.000 0.741 110 E HN 0.562 nan 8.360 nan 0.000 0.458 111 A N 0.851 123.698 122.820 0.045 0.000 2.014 111 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 111 A C 2.097 179.703 177.584 0.037 0.000 1.163 111 A CA 0.685 52.749 52.037 0.045 0.000 0.652 111 A CB -0.294 18.726 19.000 0.033 0.000 0.808 111 A HN 0.146 nan 8.150 nan 0.000 0.449 112 L N -0.840 120.397 121.223 0.023 0.000 2.240 112 L HA 0.051 4.391 4.340 -0.000 0.000 0.211 112 L C 0.299 177.156 176.870 -0.022 0.000 1.106 112 L CA -0.137 54.709 54.840 0.011 0.000 0.793 112 L CB -0.270 41.798 42.059 0.016 0.000 0.927 112 L HN 0.279 nan 8.230 nan 0.000 0.446 113 L N 1.545 122.736 121.223 -0.052 0.000 2.615 113 L HA -0.061 4.279 4.340 -0.000 0.000 0.271 113 L C 0.511 177.220 176.870 -0.268 0.000 1.183 113 L CA 0.715 55.437 54.840 -0.197 0.000 0.933 113 L CB 0.031 41.929 42.059 -0.268 0.000 1.199 113 L HN 0.030 nan 8.230 nan 0.000 0.487 114 E N 4.681 124.742 120.200 -0.232 0.000 1.936 114 E HA 0.138 4.488 4.350 -0.000 0.000 0.267 114 E C -0.206 176.279 176.600 -0.192 0.000 1.076 114 E CA -0.171 56.145 56.400 -0.141 0.000 0.870 114 E CB 0.071 29.733 29.700 -0.064 0.000 1.093 114 E HN 0.565 nan 8.360 nan 0.000 0.411 115 H N 0.000 119.071 119.070 0.002 0.000 2.539 115 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 115 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 115 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 115 H HN 0.000 nan 8.280 nan 0.000 0.496