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 2g9w_1_B DATA FIRST_RESID 3 DATA SEQUENCE KLTRLGDLER AVXDHLWSRT EPQTVRQVHE ALSARRDLAY TTVXAVLQRL DATA SEQUENCE AKKNLVLQIR XXXAHRYAPV HGRDELVAGL XVDALAQAED SGSRQAALVH DATA SEQUENCE FVERVGADEA DALRRALAEL EA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.606 176.600 0.010 0.000 0.988 3 K CA 0.000 56.293 56.287 0.010 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 L N 3.123 124.356 121.223 0.017 0.000 2.543 4 L HA 0.158 4.498 4.340 0.000 0.000 0.285 4 L C 0.823 177.701 176.870 0.013 0.000 1.236 4 L CA 1.481 56.332 54.840 0.018 0.000 0.871 4 L CB 0.731 42.808 42.059 0.031 0.000 1.121 4 L HN 0.954 nan 8.230 nan 0.000 0.501 5 T N -0.070 114.492 114.554 0.012 0.000 2.958 5 T HA 0.232 4.582 4.350 0.000 0.000 0.256 5 T C 0.375 175.085 174.700 0.017 0.000 0.983 5 T CA 0.191 62.296 62.100 0.009 0.000 0.924 5 T CB 0.112 68.982 68.868 0.003 0.000 1.136 5 T HN 0.679 nan 8.240 nan 0.000 0.506 6 R N 0.211 120.725 120.500 0.023 0.000 2.710 6 R HA 0.772 5.112 4.340 0.000 0.000 0.270 6 R C -2.141 174.180 176.300 0.035 0.000 1.021 6 R CA -1.048 55.071 56.100 0.032 0.000 0.889 6 R CB 0.038 30.353 30.300 0.026 0.000 1.243 6 R HN 0.284 nan 8.270 nan 0.000 0.464 7 L N 1.946 123.196 121.223 0.045 0.000 2.307 7 L HA 0.751 5.091 4.340 0.000 0.000 0.282 7 L C 1.436 178.319 176.870 0.022 0.000 1.051 7 L CA -0.465 54.396 54.840 0.035 0.000 0.804 7 L CB 1.914 44.004 42.059 0.052 0.000 1.197 7 L HN 1.103 nan 8.230 nan 0.000 0.431 8 G N 0.440 109.244 108.800 0.006 0.000 2.634 8 G HA2 0.054 4.015 3.960 0.000 0.000 0.255 8 G HA3 0.054 4.015 3.960 0.000 0.000 0.255 8 G C 0.242 175.142 174.900 0.000 0.000 1.205 8 G CA -0.347 44.754 45.100 0.001 0.000 0.884 8 G HN 0.714 nan 8.290 nan 0.000 0.549 9 D N -0.624 119.776 120.400 0.001 0.000 2.144 9 D HA -0.122 4.518 4.640 0.000 0.000 0.199 9 D C 2.374 178.668 176.300 -0.009 0.000 0.984 9 D CA 0.472 54.473 54.000 0.003 0.000 0.834 9 D CB 0.008 40.811 40.800 0.005 0.000 0.955 9 D HN 0.163 nan 8.370 nan 0.000 0.465 10 L N 1.171 122.382 121.223 -0.021 0.000 2.109 10 L HA -0.057 4.283 4.340 0.000 0.000 0.207 10 L C 1.819 178.654 176.870 -0.059 0.000 1.086 10 L CA 1.580 56.397 54.840 -0.038 0.000 0.760 10 L CB -0.505 41.529 42.059 -0.043 0.000 0.910 10 L HN -0.015 nan 8.230 nan 0.000 0.437 11 E N -0.753 119.412 120.200 -0.058 0.000 2.077 11 E HA -0.295 4.055 4.350 0.000 0.000 0.193 11 E C 2.220 178.762 176.600 -0.097 0.000 0.989 11 E CA 1.286 57.637 56.400 -0.082 0.000 0.800 11 E CB -0.178 29.488 29.700 -0.058 0.000 0.746 11 E HN 0.343 nan 8.360 nan 0.000 0.452 12 R N 1.343 121.814 120.500 -0.049 0.000 2.075 12 R HA -0.087 4.253 4.340 0.000 0.000 0.232 12 R C 2.148 178.422 176.300 -0.043 0.000 1.126 12 R CA 1.513 57.596 56.100 -0.029 0.000 0.963 12 R CB -0.492 29.831 30.300 0.037 0.000 0.858 12 R HN 0.133 nan 8.270 nan 0.000 0.435 13 A N 0.705 123.507 122.820 -0.029 0.000 1.892 13 A HA -0.046 4.274 4.320 0.000 0.000 0.218 13 A C 1.209 178.766 177.584 -0.044 0.000 1.188 13 A CA 1.518 53.544 52.037 -0.019 0.000 0.631 13 A CB -0.825 18.164 19.000 -0.019 0.000 0.822 13 A HN 0.177 nan 8.150 nan 0.000 0.447 17 H N 1.876 120.914 119.070 -0.053 0.000 2.293 17 H HA 0.131 4.687 4.556 0.000 0.000 0.300 17 H C 2.128 177.444 175.328 -0.020 0.000 1.082 17 H CA 1.759 57.793 56.048 -0.023 0.000 1.308 17 H CB -0.328 29.410 29.762 -0.040 0.000 1.375 17 H HN 0.021 nan 8.280 nan 0.000 0.495 18 L N -1.008 120.080 121.223 -0.226 0.000 2.079 18 L HA -0.211 4.129 4.340 0.000 0.000 0.210 18 L C 1.987 178.796 176.870 -0.101 0.000 1.081 18 L CA 0.809 55.505 54.840 -0.239 0.000 0.752 18 L CB -0.438 41.471 42.059 -0.250 0.000 0.896 18 L HN 0.451 nan 8.230 nan 0.000 0.433 19 W N -0.134 121.129 121.300 -0.061 0.000 2.595 19 W HA -0.028 4.632 4.660 0.000 0.000 0.257 19 W C 2.655 179.140 176.519 -0.057 0.000 1.267 19 W CA 1.093 58.414 57.345 -0.039 0.000 1.300 19 W CB -0.808 28.647 29.460 -0.008 0.000 1.120 19 W HN 0.294 nan 8.180 nan 0.000 0.618 20 S N -0.247 115.510 115.700 0.095 0.000 2.575 20 S HA 0.196 4.666 4.470 0.000 0.000 0.215 20 S C 0.648 175.223 174.600 -0.041 0.000 0.966 20 S CA 0.007 58.225 58.200 0.029 0.000 0.911 20 S CB 0.157 63.370 63.200 0.021 0.000 0.780 20 S HN -0.144 nan 8.310 nan 0.000 0.514 21 R N 1.150 121.599 120.500 -0.086 0.000 2.621 21 R HA 0.398 4.738 4.340 0.000 0.000 0.292 21 R C 0.681 176.967 176.300 -0.023 0.000 0.969 21 R CA 0.118 56.169 56.100 -0.082 0.000 0.887 21 R CB 1.253 31.447 30.300 -0.177 0.000 1.180 21 R HN 0.359 nan 8.270 nan 0.000 0.450 22 T N -1.591 112.961 114.554 -0.004 0.000 2.942 22 T HA 0.040 4.390 4.350 0.000 0.000 0.265 22 T C 0.590 175.295 174.700 0.009 0.000 1.062 22 T CA 0.546 62.652 62.100 0.011 0.000 1.139 22 T CB 0.274 69.149 68.868 0.012 0.000 0.883 22 T HN 0.320 nan 8.240 nan 0.000 0.468 23 E N 2.559 122.762 120.200 0.005 0.000 2.301 23 E HA 0.320 4.670 4.350 0.000 0.000 0.275 23 E C -2.612 173.997 176.600 0.014 0.000 1.030 23 E CA -2.648 53.759 56.400 0.012 0.000 0.852 23 E CB 0.609 30.321 29.700 0.019 0.000 1.060 23 E HN 0.188 nan 8.360 nan 0.000 0.401 24 P HA -0.029 nan 4.420 nan 0.000 0.267 24 P C -0.484 176.853 177.300 0.062 0.000 1.200 24 P CA 0.308 63.427 63.100 0.032 0.000 0.772 24 P CB 0.530 32.234 31.700 0.007 0.000 0.855 25 Q N 0.598 120.465 119.800 0.111 0.000 2.342 25 Q HA 0.337 4.677 4.340 0.000 0.000 0.267 25 Q C 0.100 176.225 176.000 0.208 0.000 1.038 25 Q CA -0.495 55.403 55.803 0.159 0.000 0.832 25 Q CB 1.676 30.539 28.738 0.208 0.000 1.323 25 Q HN 0.497 nan 8.270 nan 0.000 0.448 26 T N -2.598 112.066 114.554 0.182 0.000 2.813 26 T HA 0.197 4.547 4.350 0.000 0.000 0.297 26 T C 1.523 176.336 174.700 0.189 0.000 1.036 26 T CA -0.613 61.608 62.100 0.203 0.000 1.044 26 T CB 0.528 69.495 68.868 0.166 0.000 0.993 26 T HN 0.264 nan 8.240 nan 0.000 0.535 27 V N 1.489 121.508 119.914 0.175 0.000 2.282 27 V HA -0.194 3.926 4.120 0.000 0.000 0.249 27 V C 2.988 179.105 176.094 0.039 0.000 1.057 27 V CA 2.404 64.692 62.300 -0.021 0.000 1.032 27 V CB -1.102 30.573 31.823 -0.247 0.000 0.645 27 V HN 0.970 nan 8.190 nan 0.000 0.447 28 R N -0.203 120.434 120.500 0.227 0.000 2.091 28 R HA -0.240 4.100 4.340 0.000 0.000 0.238 28 R C 2.387 178.775 176.300 0.146 0.000 1.136 28 R CA 2.078 58.349 56.100 0.285 0.000 0.959 28 R CB -0.274 30.180 30.300 0.255 0.000 0.856 28 R HN 0.602 nan 8.270 nan 0.000 0.437 29 Q N -0.446 119.417 119.800 0.106 0.000 2.124 29 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 29 Q C 2.147 178.081 176.000 -0.109 0.000 0.977 29 Q CA 1.754 57.589 55.803 0.053 0.000 0.850 29 Q CB 0.133 28.960 28.738 0.148 0.000 0.901 29 Q HN 0.242 nan 8.270 nan 0.000 0.429 30 V N -0.011 119.861 119.914 -0.070 0.000 2.307 30 V HA -0.280 3.840 4.120 0.000 0.000 0.245 30 V C 2.144 178.150 176.094 -0.146 0.000 1.045 30 V CA 2.006 64.192 62.300 -0.191 0.000 1.024 30 V CB -0.771 31.009 31.823 -0.072 0.000 0.651 30 V HN 0.504 nan 8.190 nan 0.000 0.449 31 H N 0.343 119.319 119.070 -0.156 0.000 2.319 31 H HA -0.213 4.343 4.556 0.000 0.000 0.299 31 H C 2.435 177.706 175.328 -0.095 0.000 1.092 31 H CA 2.047 58.031 56.048 -0.107 0.000 1.302 31 H CB 0.259 30.002 29.762 -0.032 0.000 1.373 31 H HN 0.545 nan 8.280 nan 0.000 0.497 32 E N 0.216 120.336 120.200 -0.133 0.000 2.085 32 E HA -0.177 4.173 4.350 0.000 0.000 0.194 32 E C 2.418 178.907 176.600 -0.184 0.000 0.994 32 E CA 0.762 57.051 56.400 -0.185 0.000 0.801 32 E CB -0.081 29.556 29.700 -0.105 0.000 0.743 32 E HN 0.530 nan 8.360 nan 0.000 0.453 33 A N 1.202 123.860 122.820 -0.271 0.000 1.877 33 A HA -0.154 4.167 4.320 0.000 0.000 0.216 33 A C 2.183 179.674 177.584 -0.155 0.000 1.186 33 A CA 1.101 52.969 52.037 -0.281 0.000 0.620 33 A CB -0.624 17.965 19.000 -0.685 0.000 0.822 33 A HN 0.142 nan 8.150 nan 0.000 0.443 34 L N -0.355 120.785 121.223 -0.137 0.000 2.275 34 L HA -0.087 4.253 4.340 0.000 0.000 0.215 34 L C 2.455 179.297 176.870 -0.047 0.000 1.119 34 L CA 0.944 55.748 54.840 -0.061 0.000 0.790 34 L CB -0.316 41.729 42.059 -0.023 0.000 0.919 34 L HN 0.271 nan 8.230 nan 0.000 0.443 35 S N 0.064 115.710 115.700 -0.090 0.000 2.500 35 S HA -0.103 4.367 4.470 0.000 0.000 0.239 35 S C 2.176 176.739 174.600 -0.062 0.000 0.989 35 S CA 0.861 59.002 58.200 -0.098 0.000 0.951 35 S CB -0.115 62.973 63.200 -0.186 0.000 0.759 35 S HN 0.502 nan 8.310 nan 0.000 0.523 36 A N 1.700 124.489 122.820 -0.052 0.000 1.978 36 A HA -0.109 4.211 4.320 0.000 0.000 0.220 36 A C 2.123 179.696 177.584 -0.017 0.000 1.170 36 A CA 1.285 53.304 52.037 -0.030 0.000 0.636 36 A CB -0.151 18.838 19.000 -0.019 0.000 0.810 36 A HN 0.517 nan 8.150 nan 0.000 0.448 37 R N -2.521 117.971 120.500 -0.014 0.000 2.507 37 R HA 0.267 4.607 4.340 0.000 0.000 0.230 37 R C 0.058 176.355 176.300 -0.004 0.000 0.897 37 R CA -0.117 55.980 56.100 -0.006 0.000 1.006 37 R CB 0.711 31.011 30.300 0.000 0.000 1.341 37 R HN 0.243 nan 8.270 nan 0.000 0.604 38 R N 0.752 121.250 120.500 -0.004 0.000 2.750 38 R HA 0.284 4.624 4.340 0.000 0.000 0.281 38 R C -1.356 174.953 176.300 0.014 0.000 0.972 38 R CA -0.756 55.347 56.100 0.006 0.000 0.912 38 R CB 1.821 32.127 30.300 0.009 0.000 1.187 38 R HN -0.097 nan 8.270 nan 0.000 0.464 39 D N 3.417 123.831 120.400 0.023 0.000 2.454 39 D HA 0.298 4.938 4.640 0.000 0.000 0.225 39 D C -0.522 175.818 176.300 0.067 0.000 1.081 39 D CA -0.039 53.987 54.000 0.043 0.000 0.864 39 D CB 1.158 41.975 40.800 0.029 0.000 1.040 39 D HN 0.197 nan 8.370 nan 0.000 0.517 40 L N 0.876 122.177 121.223 0.130 0.000 2.341 40 L HA 0.638 4.978 4.340 0.000 0.000 0.267 40 L C 0.497 177.431 176.870 0.106 0.000 1.009 40 L CA -1.255 53.638 54.840 0.088 0.000 0.819 40 L CB 1.755 43.842 42.059 0.047 0.000 1.323 40 L HN 0.212 nan 8.230 nan 0.000 0.425 41 A N 0.406 123.225 122.820 -0.002 0.000 2.462 41 A HA 0.059 4.380 4.320 0.000 0.000 0.243 41 A C 0.503 177.946 177.584 -0.235 0.000 1.076 41 A CA 0.113 52.125 52.037 -0.042 0.000 0.773 41 A CB -0.079 18.907 19.000 -0.022 0.000 1.010 41 A HN 0.791 nan 8.150 nan 0.000 0.493 42 Y N 2.359 122.415 120.300 -0.408 0.000 2.151 42 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 42 Y C 2.640 178.371 175.900 -0.282 0.000 1.166 42 Y CA 3.085 60.876 58.100 -0.516 0.000 1.163 42 Y CB -0.333 37.980 38.460 -0.246 0.000 0.974 42 Y HN 0.768 nan 8.280 nan 0.000 0.511 43 T N -4.127 110.410 114.554 -0.028 0.000 2.915 43 T HA -0.140 4.210 4.350 0.000 0.000 0.269 43 T C 1.743 176.357 174.700 -0.144 0.000 1.071 43 T CA 1.609 63.674 62.100 -0.059 0.000 1.132 43 T CB -0.850 68.028 68.868 0.016 0.000 0.878 43 T HN 0.325 nan 8.240 nan 0.000 0.479 44 T N 1.854 116.315 114.554 -0.156 0.000 2.812 44 T HA 0.105 4.455 4.350 0.000 0.000 0.264 44 T C 1.207 175.789 174.700 -0.195 0.000 1.042 44 T CA 0.479 62.494 62.100 -0.141 0.000 1.140 44 T CB -0.394 68.412 68.868 -0.104 0.000 0.870 44 T HN 0.268 nan 8.240 nan 0.000 0.445 48 V N 1.342 121.160 119.914 -0.160 0.000 2.379 48 V HA -0.166 3.954 4.120 0.000 0.000 0.245 48 V C 2.489 178.464 176.094 -0.198 0.000 1.044 48 V CA 2.128 64.337 62.300 -0.152 0.000 1.036 48 V CB -0.786 30.948 31.823 -0.148 0.000 0.664 48 V HN 0.554 nan 8.190 nan 0.000 0.453 49 L N -0.358 120.679 121.223 -0.309 0.000 1.997 49 L HA -0.336 4.004 4.340 0.000 0.000 0.216 49 L C 2.729 179.424 176.870 -0.293 0.000 1.074 49 L CA 2.112 56.659 54.840 -0.488 0.000 0.763 49 L CB -0.689 40.771 42.059 -0.999 0.000 0.890 49 L HN 0.359 nan 8.230 nan 0.000 0.434 50 Q N -0.880 118.824 119.800 -0.160 0.000 2.096 50 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 50 Q C 2.380 178.374 176.000 -0.011 0.000 0.982 50 Q CA 1.278 57.076 55.803 -0.008 0.000 0.850 50 Q CB -0.133 28.613 28.738 0.015 0.000 0.901 50 Q HN 0.345 nan 8.270 nan 0.000 0.422 51 R N 0.597 121.070 120.500 -0.045 0.000 2.075 51 R HA -0.060 4.280 4.340 0.000 0.000 0.232 51 R C 2.266 178.550 176.300 -0.027 0.000 1.126 51 R CA 1.034 57.115 56.100 -0.032 0.000 0.963 51 R CB -0.950 29.325 30.300 -0.042 0.000 0.858 51 R HN 0.317 nan 8.270 nan 0.000 0.435 52 L N 0.431 121.621 121.223 -0.054 0.000 2.079 52 L HA -0.137 4.203 4.340 0.000 0.000 0.210 52 L C 2.510 179.381 176.870 0.000 0.000 1.081 52 L CA 1.382 56.197 54.840 -0.042 0.000 0.752 52 L CB -0.608 41.395 42.059 -0.093 0.000 0.896 52 L HN 0.155 nan 8.230 nan 0.000 0.433 53 A N -0.272 122.564 122.820 0.027 0.000 1.972 53 A HA -0.234 4.086 4.320 0.000 0.000 0.219 53 A C 2.399 180.011 177.584 0.046 0.000 1.169 53 A CA 1.703 53.783 52.037 0.071 0.000 0.635 53 A CB -0.369 18.718 19.000 0.145 0.000 0.810 53 A HN 0.319 nan 8.150 nan 0.000 0.446 54 K N -0.065 120.354 120.400 0.032 0.000 2.296 54 K HA -0.018 4.302 4.320 0.000 0.000 0.200 54 K C 1.092 177.708 176.600 0.026 0.000 1.048 54 K CA 0.941 57.243 56.287 0.026 0.000 0.966 54 K CB -0.062 32.449 32.500 0.018 0.000 0.754 54 K HN 0.399 nan 8.250 nan 0.000 0.466 55 K N 0.733 121.148 120.400 0.025 0.000 2.476 55 K HA 0.053 4.373 4.320 0.000 0.000 0.196 55 K C -0.370 176.263 176.600 0.054 0.000 1.025 55 K CA 0.203 56.510 56.287 0.034 0.000 1.138 55 K CB -0.058 32.458 32.500 0.027 0.000 0.860 55 K HN 0.239 nan 8.250 nan 0.000 0.515 56 N N 0.507 119.237 118.700 0.051 0.000 2.708 56 N HA -0.202 4.538 4.740 0.000 0.000 0.249 56 N C 0.210 175.764 175.510 0.074 0.000 1.097 56 N CA 0.398 53.482 53.050 0.057 0.000 0.710 56 N CB -1.298 37.230 38.487 0.068 0.000 1.032 56 N HN 0.240 nan 8.380 nan 0.000 0.551 57 L N -1.332 119.933 121.223 0.070 0.000 2.513 57 L HA 0.232 4.572 4.340 0.000 0.000 0.222 57 L C 0.836 177.725 176.870 0.031 0.000 1.096 57 L CA 0.154 55.047 54.840 0.089 0.000 0.857 57 L CB 0.222 42.326 42.059 0.075 0.000 1.026 57 L HN 0.260 nan 8.230 nan 0.000 0.469 58 V N -3.032 116.899 119.914 0.029 0.000 3.130 58 V HA 0.621 4.741 4.120 0.000 0.000 0.310 58 V C -1.300 174.837 176.094 0.073 0.000 1.158 58 V CA -1.061 61.271 62.300 0.054 0.000 1.029 58 V CB 2.733 34.624 31.823 0.112 0.000 1.057 58 V HN -0.127 nan 8.190 nan 0.000 0.436 59 L N 2.003 123.263 121.223 0.061 0.000 2.346 59 L HA 0.599 4.939 4.340 0.000 0.000 0.276 59 L C -0.199 176.633 176.870 -0.063 0.000 1.006 59 L CA -0.225 54.617 54.840 0.005 0.000 0.817 59 L CB 1.792 43.829 42.059 -0.037 0.000 1.272 59 L HN 1.042 nan 8.230 nan 0.000 0.421 60 Q N 4.500 124.198 119.800 -0.169 0.000 2.296 60 Q HA 0.445 4.785 4.340 0.000 0.000 0.257 60 Q C -1.337 174.445 176.000 -0.364 0.000 0.942 60 Q CA -0.589 54.917 55.803 -0.494 0.000 0.939 60 Q CB 0.977 29.460 28.738 -0.425 0.000 1.198 60 Q HN 0.553 nan 8.270 nan 0.000 0.429 61 I N 3.919 124.254 120.570 -0.393 0.000 2.460 61 I HA 0.511 4.681 4.170 0.000 0.000 0.298 61 I C 0.154 176.079 176.117 -0.320 0.000 0.989 61 I CA -0.459 60.681 61.300 -0.265 0.000 1.173 61 I CB 1.680 39.579 38.000 -0.169 0.000 1.338 61 I HN 0.802 nan 8.210 nan 0.000 0.456 67 H N 1.613 120.684 119.070 0.001 0.000 2.610 67 H HA 0.485 5.041 4.556 0.000 0.000 0.336 67 H C 0.249 175.537 175.328 -0.067 0.000 1.087 67 H CA -0.021 55.985 56.048 -0.070 0.000 1.405 67 H CB 1.020 30.734 29.762 -0.079 0.000 1.460 67 H HN 0.585 nan 8.280 nan 0.000 0.538 68 R N 2.273 122.712 120.500 -0.101 0.000 2.888 68 R HA 0.377 4.717 4.340 0.000 0.000 0.266 68 R C -1.442 174.696 176.300 -0.270 0.000 1.020 68 R CA -0.942 55.127 56.100 -0.052 0.000 0.963 68 R CB 1.823 32.117 30.300 -0.009 0.000 1.197 68 R HN 0.516 nan 8.270 nan 0.000 0.481 69 Y N -0.318 119.988 120.300 0.010 0.000 2.425 69 Y HA 0.582 5.132 4.550 0.000 0.000 0.344 69 Y C -0.289 175.596 175.900 -0.025 0.000 0.969 69 Y CA -0.728 57.364 58.100 -0.013 0.000 1.052 69 Y CB 2.508 40.956 38.460 -0.020 0.000 1.215 69 Y HN 0.683 nan 8.280 nan 0.000 0.451 70 A N 4.671 127.547 122.820 0.093 0.000 2.350 70 A HA 0.794 5.114 4.320 0.000 0.000 0.324 70 A C -2.944 174.661 177.584 0.035 0.000 1.118 70 A CA -2.117 49.946 52.037 0.042 0.000 0.783 70 A CB 0.994 19.999 19.000 0.008 0.000 1.236 70 A HN 0.394 nan 8.150 nan 0.000 0.457 71 P HA 0.190 nan 4.420 nan 0.000 0.276 71 P C 0.775 178.101 177.300 0.043 0.000 1.230 71 P CA -0.051 63.072 63.100 0.038 0.000 0.776 71 P CB 1.109 32.862 31.700 0.089 0.000 0.888 72 V N 2.667 122.565 119.914 -0.028 0.000 2.453 72 V HA -0.088 4.032 4.120 0.000 0.000 0.247 72 V C 1.009 176.891 176.094 -0.354 0.000 1.048 72 V CA 1.622 63.790 62.300 -0.220 0.000 1.049 72 V CB -0.968 30.666 31.823 -0.315 0.000 0.672 72 V HN 0.621 nan 8.190 nan 0.000 0.457 73 H N -0.998 118.180 119.070 0.181 0.000 2.622 73 H HA 0.529 5.085 4.556 0.000 0.000 0.363 73 H C 0.348 175.847 175.328 0.285 0.000 1.151 73 H CA -0.109 56.041 56.048 0.171 0.000 1.184 73 H CB 1.584 31.428 29.762 0.136 0.000 1.643 73 H HN 0.256 nan 8.280 nan 0.000 0.531 74 G N 0.561 109.477 108.800 0.193 0.000 2.684 74 G HA2 0.027 3.987 3.960 0.000 0.000 0.255 74 G HA3 0.027 3.987 3.960 0.000 0.000 0.255 74 G C 1.092 175.679 174.900 -0.520 0.000 1.219 74 G CA -0.357 44.673 45.100 -0.115 0.000 0.901 74 G HN 0.648 nan 8.290 nan 0.000 0.548 75 R N -0.775 118.951 120.500 -1.291 0.000 2.094 75 R HA -0.120 4.220 4.340 0.000 0.000 0.239 75 R C 1.935 177.856 176.300 -0.632 0.000 1.137 75 R CA 2.227 57.413 56.100 -1.524 0.000 0.943 75 R CB -0.126 29.472 30.300 -1.169 0.000 0.850 75 R HN 0.622 nan 8.270 nan 0.000 0.433 76 D N -0.306 119.857 120.400 -0.395 0.000 2.123 76 D HA -0.172 4.468 4.640 0.000 0.000 0.200 76 D C 1.752 177.962 176.300 -0.150 0.000 0.976 76 D CA 1.501 55.373 54.000 -0.215 0.000 0.831 76 D CB -0.340 40.369 40.800 -0.152 0.000 0.974 76 D HN 0.556 nan 8.370 nan 0.000 0.469 77 E N 0.975 121.101 120.200 -0.125 0.000 2.153 77 E HA -0.169 4.181 4.350 0.000 0.000 0.194 77 E C 2.140 178.684 176.600 -0.094 0.000 0.988 77 E CA 0.550 56.910 56.400 -0.068 0.000 0.811 77 E CB -0.341 29.360 29.700 0.003 0.000 0.746 77 E HN 0.131 nan 8.360 nan 0.000 0.466 78 L N 1.261 122.443 121.223 -0.068 0.000 2.012 78 L HA -0.152 4.188 4.340 0.000 0.000 0.210 78 L C 2.325 179.155 176.870 -0.068 0.000 1.073 78 L CA 1.462 56.274 54.840 -0.046 0.000 0.748 78 L CB -0.448 41.689 42.059 0.130 0.000 0.891 78 L HN 0.104 nan 8.230 nan 0.000 0.431 79 V N 0.102 119.973 119.914 -0.071 0.000 2.295 79 V HA -0.270 3.850 4.120 0.000 0.000 0.246 79 V C 2.830 178.886 176.094 -0.062 0.000 1.049 79 V CA 1.586 63.855 62.300 -0.052 0.000 1.024 79 V CB -1.462 30.330 31.823 -0.051 0.000 0.648 79 V HN 0.615 nan 8.190 nan 0.000 0.447 80 A N 0.694 123.470 122.820 -0.072 0.000 1.917 80 A HA -0.164 4.157 4.320 0.000 0.000 0.219 80 A C 2.419 179.949 177.584 -0.090 0.000 1.182 80 A CA 2.176 54.170 52.037 -0.071 0.000 0.633 80 A CB -1.296 17.666 19.000 -0.062 0.000 0.819 80 A HN 0.547 nan 8.150 nan 0.000 0.448 81 G N -0.496 108.232 108.800 -0.121 0.000 2.422 81 G HA2 0.057 4.017 3.960 0.000 0.000 0.218 81 G HA3 0.057 4.017 3.960 0.000 0.000 0.218 81 G C 0.919 175.753 174.900 -0.109 0.000 1.146 81 G CA 0.577 45.590 45.100 -0.145 0.000 0.769 81 G HN 0.441 nan 8.290 nan 0.000 0.547 85 D N 1.630 121.988 120.400 -0.070 0.000 2.123 85 D HA -0.079 4.561 4.640 0.000 0.000 0.196 85 D C 2.054 178.321 176.300 -0.055 0.000 0.992 85 D CA 1.861 55.829 54.000 -0.053 0.000 0.833 85 D CB -0.090 40.683 40.800 -0.046 0.000 0.954 85 D HN 0.544 nan 8.370 nan 0.000 0.455 86 A N 0.640 123.417 122.820 -0.072 0.000 1.873 86 A HA -0.124 4.196 4.320 0.000 0.000 0.215 86 A C 2.148 179.683 177.584 -0.081 0.000 1.186 86 A CA 0.932 52.923 52.037 -0.077 0.000 0.616 86 A CB -0.729 18.209 19.000 -0.102 0.000 0.823 86 A HN 0.244 nan 8.150 nan 0.000 0.442 87 L N -0.150 121.011 121.223 -0.102 0.000 2.131 87 L HA -0.023 4.317 4.340 0.000 0.000 0.210 87 L C 2.542 179.380 176.870 -0.053 0.000 1.092 87 L CA 1.922 56.709 54.840 -0.087 0.000 0.759 87 L CB -0.635 41.363 42.059 -0.103 0.000 0.903 87 L HN 0.337 nan 8.230 nan 0.000 0.435 88 A N -1.351 121.440 122.820 -0.048 0.000 2.125 88 A HA -0.175 4.145 4.320 0.000 0.000 0.219 88 A C 2.020 179.590 177.584 -0.025 0.000 1.156 88 A CA 1.211 53.229 52.037 -0.032 0.000 0.671 88 A CB -0.414 18.568 19.000 -0.030 0.000 0.794 88 A HN 0.577 nan 8.150 nan 0.000 0.459 89 Q N 0.033 119.816 119.800 -0.028 0.000 2.230 89 Q HA 0.128 4.468 4.340 0.000 0.000 0.202 89 Q C 1.197 177.188 176.000 -0.015 0.000 0.963 89 Q CA 0.808 56.599 55.803 -0.020 0.000 0.866 89 Q CB -1.026 27.699 28.738 -0.022 0.000 0.931 89 Q HN 0.623 nan 8.270 nan 0.000 0.452 90 A N 1.349 124.160 122.820 -0.015 0.000 2.531 90 A HA -0.042 4.278 4.320 0.000 0.000 0.236 90 A C 0.944 178.526 177.584 -0.004 0.000 1.062 90 A CA 0.110 52.143 52.037 -0.007 0.000 0.760 90 A CB 0.235 19.232 19.000 -0.005 0.000 0.995 90 A HN 0.236 nan 8.150 nan 0.000 0.501 91 E N 0.110 120.310 120.200 -0.000 0.000 2.216 91 E HA -0.013 4.338 4.350 0.000 0.000 0.192 91 E C -0.272 176.328 176.600 0.001 0.000 0.988 91 E CA 1.311 57.711 56.400 -0.000 0.000 0.834 91 E CB 0.135 29.835 29.700 0.001 0.000 0.772 91 E HN 0.945 nan 8.360 nan 0.000 0.479 92 D N -2.756 117.646 120.400 0.003 0.000 2.692 92 D HA -0.007 4.633 4.640 0.000 0.000 0.303 92 D C 0.505 176.807 176.300 0.005 0.000 1.278 92 D CA -0.149 53.853 54.000 0.003 0.000 0.852 92 D CB 0.382 41.185 40.800 0.005 0.000 1.375 92 D HN -0.152 nan 8.370 nan 0.000 0.453 93 S N -0.964 114.739 115.700 0.004 0.000 2.399 93 S HA -0.035 4.435 4.470 0.000 0.000 0.231 93 S C 2.025 176.631 174.600 0.009 0.000 1.022 93 S CA 1.319 59.522 58.200 0.005 0.000 0.983 93 S CB -1.207 61.995 63.200 0.004 0.000 0.803 93 S HN 0.698 nan 8.310 nan 0.000 0.480 94 G N 1.931 110.737 108.800 0.011 0.000 2.421 94 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 94 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 94 G C 1.807 176.722 174.900 0.024 0.000 1.171 94 G CA 1.352 46.462 45.100 0.015 0.000 0.775 94 G HN 0.808 nan 8.290 nan 0.000 0.543 95 S N 0.155 115.870 115.700 0.024 0.000 2.414 95 S HA 0.056 4.526 4.470 0.000 0.000 0.227 95 S C 2.193 176.814 174.600 0.035 0.000 1.022 95 S CA 0.676 58.896 58.200 0.034 0.000 0.958 95 S CB -0.244 62.971 63.200 0.025 0.000 0.797 95 S HN 0.386 nan 8.310 nan 0.000 0.493 96 R N 0.911 121.423 120.500 0.020 0.000 2.096 96 R HA -0.160 4.181 4.340 0.000 0.000 0.240 96 R C 2.689 179.005 176.300 0.027 0.000 1.139 96 R CA 1.895 58.004 56.100 0.015 0.000 0.952 96 R CB -0.487 29.815 30.300 0.003 0.000 0.854 96 R HN 0.497 nan 8.270 nan 0.000 0.436 97 Q N 0.583 120.397 119.800 0.024 0.000 2.030 97 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 97 Q C 1.887 177.905 176.000 0.031 0.000 0.986 97 Q CA 2.307 58.123 55.803 0.022 0.000 0.843 97 Q CB -0.365 28.381 28.738 0.013 0.000 0.904 97 Q HN 0.338 nan 8.270 nan 0.000 0.420 98 A N 0.269 123.118 122.820 0.049 0.000 1.930 98 A HA 0.010 4.330 4.320 0.000 0.000 0.217 98 A C 2.299 179.992 177.584 0.182 0.000 1.175 98 A CA 1.811 53.896 52.037 0.080 0.000 0.627 98 A CB -1.173 17.905 19.000 0.130 0.000 0.815 98 A HN 0.549 nan 8.150 nan 0.000 0.443 99 A N -0.056 122.862 122.820 0.162 0.000 1.883 99 A HA -0.094 4.226 4.320 0.000 0.000 0.217 99 A C 2.161 179.857 177.584 0.186 0.000 1.186 99 A CA 1.582 53.725 52.037 0.177 0.000 0.624 99 A CB -0.656 18.393 19.000 0.082 0.000 0.822 99 A HN 0.476 nan 8.150 nan 0.000 0.444 100 L N -0.600 120.698 121.223 0.124 0.000 2.083 100 L HA -0.162 4.178 4.340 0.000 0.000 0.209 100 L C 2.530 179.483 176.870 0.137 0.000 1.083 100 L CA 0.956 55.890 54.840 0.155 0.000 0.752 100 L CB -0.549 41.566 42.059 0.092 0.000 0.899 100 L HN 0.251 nan 8.230 nan 0.000 0.433 101 V N -0.479 119.451 119.914 0.027 0.000 2.287 101 V HA -0.337 3.783 4.120 0.000 0.000 0.248 101 V C 2.280 178.305 176.094 -0.116 0.000 1.053 101 V CA 2.094 64.338 62.300 -0.094 0.000 1.027 101 V CB -0.722 30.965 31.823 -0.226 0.000 0.646 101 V HN 0.482 nan 8.190 nan 0.000 0.447 102 H N -1.775 117.338 119.070 0.071 0.000 2.428 102 H HA -0.098 4.458 4.556 0.000 0.000 0.296 102 H C 1.922 177.302 175.328 0.086 0.000 1.062 102 H CA 1.723 57.809 56.048 0.062 0.000 1.350 102 H CB -0.186 29.614 29.762 0.064 0.000 1.403 102 H HN 0.428 nan 8.280 nan 0.000 0.533 103 F N 1.568 121.581 119.950 0.104 0.000 2.069 103 F HA -0.228 4.299 4.527 0.000 0.000 0.298 103 F C 2.321 178.138 175.800 0.029 0.000 1.113 103 F CA 1.456 59.489 58.000 0.055 0.000 1.214 103 F CB -0.751 38.270 39.000 0.035 0.000 0.978 103 F HN 0.059 nan 8.300 nan 0.000 0.474 104 V N -1.637 118.156 119.914 -0.201 0.000 2.759 104 V HA -0.177 3.943 4.120 0.000 0.000 0.256 104 V C 1.880 177.846 176.094 -0.213 0.000 1.080 104 V CA 1.978 64.099 62.300 -0.298 0.000 1.101 104 V CB -1.110 30.645 31.823 -0.114 0.000 0.698 104 V HN 0.451 nan 8.190 nan 0.000 0.477 105 E N 0.469 120.596 120.200 -0.122 0.000 2.268 105 E HA -0.103 4.247 4.350 0.000 0.000 0.195 105 E C 2.262 178.810 176.600 -0.087 0.000 0.995 105 E CA 1.130 57.484 56.400 -0.076 0.000 0.836 105 E CB -0.073 29.619 29.700 -0.014 0.000 0.763 105 E HN 0.628 nan 8.360 nan 0.000 0.491 106 R N 0.238 120.657 120.500 -0.135 0.000 2.308 106 R HA 0.079 4.420 4.340 0.000 0.000 0.202 106 R C 0.761 176.955 176.300 -0.176 0.000 0.898 106 R CA -0.050 55.984 56.100 -0.111 0.000 1.046 106 R CB 0.661 30.940 30.300 -0.035 0.000 1.026 106 R HN 0.012 nan 8.270 nan 0.000 0.512 107 V N -1.716 118.010 119.914 -0.314 0.000 3.295 107 V HA 0.613 4.733 4.120 0.000 0.000 0.308 107 V C 0.779 176.778 176.094 -0.158 0.000 1.068 107 V CA -0.869 61.269 62.300 -0.270 0.000 1.062 107 V CB 0.884 32.456 31.823 -0.418 0.000 1.162 107 V HN 0.087 nan 8.190 nan 0.000 0.456 108 G N -0.576 108.159 108.800 -0.109 0.000 2.616 108 G HA2 0.490 4.450 3.960 0.000 0.000 0.268 108 G HA3 0.490 4.450 3.960 0.000 0.000 0.268 108 G C 0.941 175.797 174.900 -0.073 0.000 1.213 108 G CA -0.221 44.835 45.100 -0.073 0.000 0.926 108 G HN 1.442 nan 8.290 nan 0.000 0.523 109 A N 0.170 122.958 122.820 -0.053 0.000 1.865 109 A HA -0.088 4.232 4.320 0.000 0.000 0.217 109 A C 2.030 179.591 177.584 -0.039 0.000 1.191 109 A CA 2.352 54.363 52.037 -0.045 0.000 0.623 109 A CB -0.776 18.204 19.000 -0.033 0.000 0.826 109 A HN 0.579 nan 8.150 nan 0.000 0.444 110 D N -0.385 119.996 120.400 -0.032 0.000 2.149 110 D HA -0.172 4.468 4.640 0.000 0.000 0.194 110 D C 1.897 178.181 176.300 -0.027 0.000 1.001 110 D CA 1.867 55.852 54.000 -0.025 0.000 0.849 110 D CB -0.294 40.494 40.800 -0.020 0.000 0.939 110 D HN 0.585 nan 8.370 nan 0.000 0.449 111 E N 0.054 120.231 120.200 -0.037 0.000 2.047 111 E HA -0.035 4.315 4.350 0.000 0.000 0.191 111 E C 2.055 178.627 176.600 -0.046 0.000 0.987 111 E CA 1.185 57.561 56.400 -0.040 0.000 0.799 111 E CB -0.336 29.326 29.700 -0.064 0.000 0.752 111 E HN 0.272 nan 8.360 nan 0.000 0.449 112 A N 1.162 123.942 122.820 -0.067 0.000 1.902 112 A HA -0.226 4.094 4.320 0.000 0.000 0.217 112 A C 1.590 179.154 177.584 -0.032 0.000 1.181 112 A CA 1.979 53.979 52.037 -0.063 0.000 0.623 112 A CB -0.512 18.445 19.000 -0.072 0.000 0.818 112 A HN 0.127 nan 8.150 nan 0.000 0.443 113 D N -0.046 120.338 120.400 -0.027 0.000 2.123 113 D HA 0.038 4.678 4.640 0.000 0.000 0.200 113 D C 2.263 178.557 176.300 -0.010 0.000 0.976 113 D CA 1.365 55.355 54.000 -0.017 0.000 0.831 113 D CB -0.559 40.231 40.800 -0.017 0.000 0.974 113 D HN 0.396 nan 8.370 nan 0.000 0.469 114 A N 1.005 123.820 122.820 -0.009 0.000 1.892 114 A HA -0.200 4.120 4.320 0.000 0.000 0.218 114 A C 2.357 179.944 177.584 0.005 0.000 1.188 114 A CA 1.229 53.264 52.037 -0.002 0.000 0.631 114 A CB -0.946 18.053 19.000 -0.001 0.000 0.822 114 A HN 0.225 nan 8.150 nan 0.000 0.447 115 L N -1.376 119.853 121.223 0.010 0.000 2.012 115 L HA -0.230 4.111 4.340 0.000 0.000 0.210 115 L C 2.941 179.819 176.870 0.013 0.000 1.073 115 L CA 1.775 56.629 54.840 0.023 0.000 0.748 115 L CB -0.531 41.550 42.059 0.037 0.000 0.891 115 L HN 0.378 nan 8.230 nan 0.000 0.431 116 R N -0.310 120.192 120.500 0.004 0.000 2.083 116 R HA -0.170 4.170 4.340 0.000 0.000 0.237 116 R C 2.468 178.768 176.300 0.001 0.000 1.137 116 R CA 1.496 57.596 56.100 0.000 0.000 0.951 116 R CB -0.315 29.982 30.300 -0.006 0.000 0.851 116 R HN 0.349 nan 8.270 nan 0.000 0.434 117 R N 0.101 120.601 120.500 -0.001 0.000 2.083 117 R HA -0.114 4.226 4.340 0.000 0.000 0.237 117 R C 2.372 178.673 176.300 0.001 0.000 1.137 117 R CA 1.503 57.602 56.100 -0.001 0.000 0.951 117 R CB -0.416 29.882 30.300 -0.003 0.000 0.851 117 R HN 0.227 nan 8.270 nan 0.000 0.434 118 A N 1.121 123.943 122.820 0.003 0.000 1.902 118 A HA -0.138 4.182 4.320 0.000 0.000 0.217 118 A C 2.193 179.780 177.584 0.005 0.000 1.181 118 A CA 1.204 53.243 52.037 0.004 0.000 0.623 118 A CB -0.525 18.479 19.000 0.007 0.000 0.818 118 A HN 0.177 nan 8.150 nan 0.000 0.443 119 L N -0.801 120.426 121.223 0.007 0.000 2.046 119 L HA -0.180 4.160 4.340 0.000 0.000 0.208 119 L C 3.070 179.942 176.870 0.003 0.000 1.077 119 L CA 1.114 55.958 54.840 0.006 0.000 0.747 119 L CB -0.449 41.616 42.059 0.009 0.000 0.896 119 L HN 0.426 nan 8.230 nan 0.000 0.432 120 A N -0.734 122.087 122.820 0.002 0.000 1.930 120 A HA -0.187 4.133 4.320 0.000 0.000 0.217 120 A C 2.242 179.826 177.584 -0.000 0.000 1.175 120 A CA 1.375 53.413 52.037 0.000 0.000 0.627 120 A CB -0.354 18.646 19.000 -0.001 0.000 0.815 120 A HN 0.385 nan 8.150 nan 0.000 0.443 121 E N -0.743 119.457 120.200 -0.000 0.000 2.106 121 E HA -0.155 4.195 4.350 0.000 0.000 0.192 121 E C 1.940 178.540 176.600 -0.000 0.000 0.984 121 E CA 1.006 57.406 56.400 -0.001 0.000 0.806 121 E CB -0.210 29.490 29.700 -0.001 0.000 0.750 121 E HN 0.509 nan 8.360 nan 0.000 0.458 122 L N 1.885 123.108 121.223 0.001 0.000 1.989 122 L HA -0.261 4.079 4.340 0.000 0.000 0.211 122 L C 2.105 178.975 176.870 0.001 0.000 1.071 122 L CA 2.200 57.040 54.840 0.001 0.000 0.749 122 L CB -0.382 41.678 42.059 0.002 0.000 0.890 122 L HN 0.117 nan 8.230 nan 0.000 0.431 123 E N 0.443 120.644 120.200 0.001 0.000 1.998 123 E HA 0.036 4.386 4.350 0.000 0.000 0.195 123 E C 1.236 177.835 176.600 -0.000 0.000 0.994 123 E CA 0.690 57.090 56.400 0.000 0.000 0.835 123 E CB -0.815 28.885 29.700 0.000 0.000 0.786 123 E HN 0.468 nan 8.360 nan 0.000 0.467 124 A N 0.000 122.820 122.820 -0.000 0.000 2.254 124 A HA 0.000 4.320 4.320 0.000 0.000 0.244 124 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 124 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486