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 1a2p_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.030 176.094 -0.107 0.000 1.182 3 V CA 0.000 62.231 62.300 -0.115 0.000 1.235 3 V CB 0.000 31.748 31.823 -0.125 0.000 1.184 4 I N 5.484 125.975 120.570 -0.131 0.000 2.330 4 I HA 0.459 4.630 4.170 0.000 0.000 0.286 4 I C 0.153 176.229 176.117 -0.069 0.000 1.025 4 I CA -0.154 61.089 61.300 -0.096 0.000 1.197 4 I CB 1.318 39.236 38.000 -0.137 0.000 1.358 4 I HN 0.838 nan 8.210 nan 0.000 0.467 5 N N 3.308 121.974 118.700 -0.058 0.000 2.301 5 N HA 0.026 4.767 4.740 0.000 0.000 0.247 5 N C -0.148 175.316 175.510 -0.078 0.000 1.347 5 N CA -0.413 52.612 53.050 -0.041 0.000 0.844 5 N CB 0.228 38.655 38.487 -0.100 0.000 1.332 5 N HN 0.492 nan 8.380 nan 0.000 0.494 6 T N -3.312 111.203 114.554 -0.065 0.000 2.944 6 T HA 0.470 4.820 4.350 0.000 0.000 0.284 6 T C 0.967 175.620 174.700 -0.077 0.000 1.010 6 T CA -0.599 61.447 62.100 -0.090 0.000 1.025 6 T CB 0.618 69.483 68.868 -0.006 0.000 1.079 6 T HN -0.138 nan 8.240 nan 0.000 0.516 7 F N 0.701 120.675 119.950 0.040 0.000 2.095 7 F HA -0.069 4.458 4.527 0.001 0.000 0.298 7 F C 2.439 178.265 175.800 0.042 0.000 1.104 7 F CA 1.649 59.675 58.000 0.044 0.000 1.232 7 F CB -0.515 38.507 39.000 0.036 0.000 0.987 7 F HN 0.595 nan 8.300 nan 0.000 0.475 8 D N -0.455 120.074 120.400 0.214 0.000 2.149 8 D HA -0.077 4.564 4.640 0.000 0.000 0.201 8 D C 2.496 178.857 176.300 0.102 0.000 0.972 8 D CA 1.376 55.458 54.000 0.135 0.000 0.835 8 D CB -0.743 40.117 40.800 0.101 0.000 0.966 8 D HN 0.355 nan 8.370 nan 0.000 0.476 9 G N 0.991 109.840 108.800 0.082 0.000 2.421 9 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 9 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 9 G C 1.881 176.832 174.900 0.085 0.000 1.171 9 G CA 0.666 45.808 45.100 0.070 0.000 0.775 9 G HN 0.203 nan 8.290 nan 0.000 0.543 10 V N 1.575 121.524 119.914 0.058 0.000 2.358 10 V HA -0.073 4.047 4.120 0.000 0.000 0.246 10 V C 3.321 179.456 176.094 0.067 0.000 1.047 10 V CA 1.887 64.207 62.300 0.033 0.000 1.035 10 V CB -0.878 30.936 31.823 -0.016 0.000 0.658 10 V HN 0.471 nan 8.190 nan 0.000 0.452 11 A N 0.115 122.997 122.820 0.103 0.000 1.883 11 A HA -0.269 4.051 4.320 0.000 0.000 0.217 11 A C 1.996 179.631 177.584 0.085 0.000 1.186 11 A CA 2.190 54.296 52.037 0.114 0.000 0.624 11 A CB -0.644 18.439 19.000 0.138 0.000 0.822 11 A HN 0.533 nan 8.150 nan 0.000 0.444 12 D N -2.112 118.340 120.400 0.086 0.000 2.183 12 D HA -0.097 4.543 4.640 0.000 0.000 0.203 12 D C 1.633 177.971 176.300 0.062 0.000 0.969 12 D CA 1.126 55.160 54.000 0.056 0.000 0.842 12 D CB -0.357 40.475 40.800 0.055 0.000 0.957 12 D HN 0.595 nan 8.370 nan 0.000 0.484 13 Y N 1.292 121.581 120.300 -0.019 0.000 2.200 13 Y HA -0.108 4.442 4.550 0.000 0.000 0.290 13 Y C 2.195 178.053 175.900 -0.070 0.000 1.137 13 Y CA 1.147 59.243 58.100 -0.008 0.000 1.163 13 Y CB -0.288 38.116 38.460 -0.094 0.000 0.988 13 Y HN -0.110 nan 8.280 nan 0.000 0.518 14 L N -0.197 121.068 121.223 0.071 0.000 2.017 14 L HA -0.287 4.053 4.340 0.000 0.000 0.208 14 L C 2.394 179.006 176.870 -0.430 0.000 1.073 14 L CA 1.720 56.484 54.840 -0.128 0.000 0.745 14 L CB -0.576 41.450 42.059 -0.055 0.000 0.894 14 L HN 0.267 nan 8.230 nan 0.000 0.432 15 Q N -1.195 118.447 119.800 -0.262 0.000 2.369 15 Q HA -0.112 4.228 4.340 0.000 0.000 0.206 15 Q C 1.882 177.557 176.000 -0.541 0.000 0.963 15 Q CA 1.423 57.019 55.803 -0.346 0.000 0.894 15 Q CB 0.096 28.779 28.738 -0.092 0.000 0.965 15 Q HN 0.526 nan 8.270 nan 0.000 0.475 16 T N -1.074 113.159 114.554 -0.534 0.000 3.004 16 T HA -0.004 4.346 4.350 0.000 0.000 0.243 16 T C 0.885 175.014 174.700 -0.950 0.000 1.020 16 T CA 0.684 62.407 62.100 -0.628 0.000 1.145 16 T CB -0.029 68.574 68.868 -0.442 0.000 0.876 16 T HN 0.242 nan 8.240 nan 0.000 0.449 17 Y N 0.099 119.881 120.300 -0.862 0.000 2.458 17 Y HA 0.254 4.804 4.550 0.001 0.000 0.254 17 Y C 0.544 176.110 175.900 -0.556 0.000 1.120 17 Y CA -0.429 57.260 58.100 -0.685 0.000 1.282 17 Y CB -0.156 37.883 38.460 -0.702 0.000 1.109 17 Y HN 0.391 nan 8.280 nan 0.000 0.526 18 H N 0.041 118.883 119.070 -0.381 0.000 2.862 18 H HA -0.209 4.347 4.556 0.000 0.000 0.290 18 H C -0.172 175.186 175.328 0.049 0.000 1.211 18 H CA 0.829 56.561 56.048 -0.527 0.000 1.140 18 H CB -1.629 27.962 29.762 -0.285 0.000 1.341 18 H HN 0.406 nan 8.280 nan 0.000 0.392 19 K N -0.808 119.674 120.400 0.137 0.000 2.579 19 K HA 0.589 4.909 4.320 0.000 0.000 0.284 19 K C -1.159 175.546 176.600 0.175 0.000 0.990 19 K CA -1.120 55.298 56.287 0.219 0.000 0.880 19 K CB 1.720 34.352 32.500 0.219 0.000 1.488 19 K HN 0.016 nan 8.250 nan 0.000 0.425 20 L N 1.727 122.989 121.223 0.065 0.000 2.436 20 L HA 0.401 4.742 4.340 0.000 0.000 0.265 20 L C -1.942 174.849 176.870 -0.132 0.000 1.168 20 L CA -1.966 52.812 54.840 -0.104 0.000 0.815 20 L CB 0.581 42.520 42.059 -0.200 0.000 1.109 20 L HN 0.600 nan 8.230 nan 0.000 0.462 21 P HA -0.015 nan 4.420 nan 0.000 0.271 21 P C -0.284 176.931 177.300 -0.142 0.000 1.244 21 P CA -0.288 62.420 63.100 -0.652 0.000 0.793 21 P CB 0.336 31.554 31.700 -0.802 0.000 0.984 22 D N 0.192 120.509 120.400 -0.138 0.000 2.311 22 D HA -0.207 4.433 4.640 0.000 0.000 0.212 22 D C 0.830 177.084 176.300 -0.078 0.000 0.972 22 D CA 1.151 55.112 54.000 -0.065 0.000 0.887 22 D CB -0.926 39.842 40.800 -0.055 0.000 0.915 22 D HN 0.330 nan 8.370 nan 0.000 0.497 23 N N -0.681 117.931 118.700 -0.148 0.000 2.461 23 N HA -0.102 4.639 4.740 0.000 0.000 0.188 23 N C -0.598 174.697 175.510 -0.358 0.000 1.134 23 N CA -0.059 52.844 53.050 -0.245 0.000 0.878 23 N CB -0.382 37.913 38.487 -0.321 0.000 0.972 23 N HN 0.237 nan 8.380 nan 0.000 0.456 24 Y N 1.476 121.716 120.300 -0.101 0.000 2.323 24 Y HA 0.500 5.050 4.550 0.001 0.000 0.331 24 Y C 0.779 176.643 175.900 -0.059 0.000 1.092 24 Y CA -1.027 57.025 58.100 -0.081 0.000 1.150 24 Y CB 1.277 39.697 38.460 -0.066 0.000 1.200 24 Y HN -0.031 nan 8.280 nan 0.000 0.472 25 I N -0.823 119.786 120.570 0.065 0.000 2.892 25 I HA 0.712 4.882 4.170 0.000 0.000 0.306 25 I C -0.107 176.033 176.117 0.039 0.000 1.078 25 I CA -1.118 60.203 61.300 0.035 0.000 1.032 25 I CB 2.210 40.195 38.000 -0.025 0.000 1.229 25 I HN 0.551 nan 8.210 nan 0.000 0.435 26 T N 0.067 114.650 114.554 0.048 0.000 2.788 26 T HA 0.323 4.673 4.350 0.000 0.000 0.287 26 T C 0.773 175.494 174.700 0.035 0.000 1.007 26 T CA -0.483 61.651 62.100 0.056 0.000 1.005 26 T CB 1.327 70.238 68.868 0.072 0.000 1.012 26 T HN 0.774 nan 8.240 nan 0.000 0.530 27 K N 0.259 120.700 120.400 0.069 0.000 2.097 27 K HA -0.085 4.235 4.320 0.000 0.000 0.206 27 K C 2.708 179.421 176.600 0.187 0.000 1.049 27 K CA 1.345 57.714 56.287 0.136 0.000 0.933 27 K CB -0.364 32.269 32.500 0.223 0.000 0.717 27 K HN 0.509 nan 8.250 nan 0.000 0.442 28 S N 0.990 116.768 115.700 0.131 0.000 2.383 28 S HA -0.124 4.347 4.470 0.000 0.000 0.227 28 S C 1.676 176.338 174.600 0.104 0.000 1.026 28 S CA 1.163 59.432 58.200 0.115 0.000 0.981 28 S CB -0.048 63.201 63.200 0.082 0.000 0.818 28 S HN 0.313 nan 8.310 nan 0.000 0.472 29 E N 1.017 121.266 120.200 0.081 0.000 2.072 29 E HA -0.084 4.266 4.350 0.000 0.000 0.191 29 E C 2.342 178.985 176.600 0.073 0.000 0.985 29 E CA 0.975 57.413 56.400 0.063 0.000 0.801 29 E CB -0.215 29.511 29.700 0.042 0.000 0.750 29 E HN 0.496 nan 8.360 nan 0.000 0.452 30 A N 1.369 124.234 122.820 0.076 0.000 1.877 30 A HA -0.253 4.067 4.320 0.000 0.000 0.216 30 A C 2.074 179.821 177.584 0.270 0.000 1.186 30 A CA 1.386 53.483 52.037 0.100 0.000 0.620 30 A CB -0.476 18.468 19.000 -0.093 0.000 0.822 30 A HN 0.171 nan 8.150 nan 0.000 0.443 31 Q N -0.623 119.375 119.800 0.330 0.000 2.096 31 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 31 Q C 2.399 178.483 176.000 0.141 0.000 0.982 31 Q CA 1.463 57.415 55.803 0.249 0.000 0.850 31 Q CB -0.418 28.429 28.738 0.181 0.000 0.901 31 Q HN 0.691 nan 8.270 nan 0.000 0.422 32 A N 0.796 123.682 122.820 0.112 0.000 1.972 32 A HA -0.130 4.190 4.320 0.000 0.000 0.219 32 A C 1.975 179.600 177.584 0.069 0.000 1.169 32 A CA 1.017 53.098 52.037 0.073 0.000 0.635 32 A CB -0.517 18.518 19.000 0.059 0.000 0.810 32 A HN 0.295 nan 8.150 nan 0.000 0.446 33 L N -1.565 119.706 121.223 0.081 0.000 2.465 33 L HA 0.115 4.456 4.340 0.000 0.000 0.224 33 L C 1.688 178.606 176.870 0.080 0.000 1.145 33 L CA 0.745 55.627 54.840 0.069 0.000 0.834 33 L CB -0.038 42.056 42.059 0.059 0.000 0.944 33 L HN 0.612 nan 8.230 nan 0.000 0.451 34 G N -2.064 106.798 108.800 0.104 0.000 2.175 34 G HA2 -0.263 3.697 3.960 0.000 0.000 0.182 34 G HA3 -0.263 3.697 3.960 0.000 0.000 0.182 34 G C -0.210 174.775 174.900 0.142 0.000 1.003 34 G CA -0.475 44.681 45.100 0.092 0.000 0.666 34 G HN 0.203 nan 8.290 nan 0.000 0.506 35 W N 1.926 123.219 121.300 -0.012 0.000 2.308 35 W HA 0.505 5.165 4.660 0.000 0.000 0.324 35 W C -0.189 176.323 176.519 -0.011 0.000 1.387 35 W CA -0.328 57.005 57.345 -0.019 0.000 1.250 35 W CB 0.804 30.250 29.460 -0.024 0.000 1.257 35 W HN 0.277 nan 8.180 nan 0.000 0.554 36 V N 9.338 128.999 119.914 -0.423 0.000 2.349 36 V HA 0.316 4.436 4.120 0.000 0.000 0.284 36 V C 1.066 176.715 176.094 -0.742 0.000 1.014 36 V CA -0.161 61.814 62.300 -0.541 0.000 0.826 36 V CB 0.353 32.040 31.823 -0.226 0.000 1.009 36 V HN 0.857 nan 8.190 nan 0.000 0.431 37 A N 4.096 126.276 122.820 -1.066 0.000 1.892 37 A HA -0.170 4.150 4.320 0.000 0.000 0.218 37 A C 2.288 179.810 177.584 -0.104 0.000 1.188 37 A CA 2.503 54.139 52.037 -0.669 0.000 0.631 37 A CB -0.452 18.237 19.000 -0.518 0.000 0.822 37 A HN 1.075 nan 8.150 nan 0.000 0.447 38 S N -0.750 114.907 115.700 -0.072 0.000 2.515 38 S HA -0.029 4.441 4.470 0.000 0.000 0.231 38 S C 1.408 176.121 174.600 0.189 0.000 0.987 38 S CA 1.259 59.541 58.200 0.136 0.000 0.936 38 S CB -0.187 63.038 63.200 0.041 0.000 0.766 38 S HN 0.636 nan 8.310 nan 0.000 0.528 39 K N 0.567 120.955 120.400 -0.019 0.000 2.367 39 K HA 0.296 4.616 4.320 0.000 0.000 0.194 39 K C 1.071 177.465 176.600 -0.345 0.000 1.027 39 K CA 0.302 56.544 56.287 -0.075 0.000 1.075 39 K CB 0.039 32.501 32.500 -0.062 0.000 0.845 39 K HN 0.444 nan 8.250 nan 0.000 0.529 40 G N 3.443 111.877 108.800 -0.610 0.000 2.273 40 G HA2 -0.268 3.692 3.960 0.000 0.000 0.280 40 G HA3 -0.268 3.692 3.960 0.000 0.000 0.280 40 G C 0.155 174.895 174.900 -0.266 0.000 1.047 40 G CA 0.696 45.248 45.100 -0.913 0.000 0.869 40 G HN 0.512 nan 8.290 nan 0.000 0.502 41 N N -0.460 118.234 118.700 -0.009 0.000 2.251 41 N HA 0.215 4.955 4.740 0.000 0.000 0.217 41 N C 1.675 177.285 175.510 0.167 0.000 1.124 41 N CA 0.235 53.325 53.050 0.067 0.000 0.843 41 N CB 0.117 38.630 38.487 0.043 0.000 1.024 41 N HN 0.399 nan 8.380 nan 0.000 0.501 42 L N 1.047 122.400 121.223 0.215 0.000 2.043 42 L HA 0.002 4.342 4.340 0.000 0.000 0.212 42 L C 2.174 179.074 176.870 0.051 0.000 1.075 42 L CA 1.950 56.815 54.840 0.040 0.000 0.752 42 L CB -0.879 40.986 42.059 -0.324 0.000 0.891 42 L HN 0.297 nan 8.230 nan 0.000 0.432 43 A N -1.473 121.412 122.820 0.109 0.000 2.119 43 A HA -0.131 4.189 4.320 0.000 0.000 0.217 43 A C 1.846 179.446 177.584 0.026 0.000 1.153 43 A CA 1.470 53.545 52.037 0.065 0.000 0.692 43 A CB -0.568 18.453 19.000 0.035 0.000 0.799 43 A HN 0.552 nan 8.150 nan 0.000 0.458 44 D N -0.420 120.000 120.400 0.033 0.000 2.183 44 D HA -0.063 4.578 4.640 0.000 0.000 0.205 44 D C 2.105 178.420 176.300 0.025 0.000 0.962 44 D CA 1.753 55.767 54.000 0.022 0.000 0.849 44 D CB -0.096 40.718 40.800 0.023 0.000 0.978 44 D HN 0.476 nan 8.370 nan 0.000 0.488 45 V N -1.865 118.073 119.914 0.041 0.000 3.174 45 V HA 0.488 4.608 4.120 0.000 0.000 0.254 45 V C 0.883 176.991 176.094 0.024 0.000 1.120 45 V CA 0.690 63.016 62.300 0.043 0.000 1.114 45 V CB 0.069 31.939 31.823 0.079 0.000 0.756 45 V HN 0.060 nan 8.190 nan 0.000 0.467 46 A N 1.134 123.958 122.820 0.006 0.000 3.370 46 A HA 0.720 5.040 4.320 0.000 0.000 0.295 46 A C -2.931 174.636 177.584 -0.028 0.000 1.030 46 A CA -1.163 50.863 52.037 -0.020 0.000 0.883 46 A CB 0.067 19.038 19.000 -0.048 0.000 1.191 46 A HN 0.367 nan 8.150 nan 0.000 0.507 47 P HA 0.271 nan 4.420 nan 0.000 0.262 47 P C 1.222 178.495 177.300 -0.044 0.000 1.182 47 P CA 2.189 65.273 63.100 -0.026 0.000 0.761 47 P CB 0.752 32.438 31.700 -0.024 0.000 0.795 48 G N 1.423 110.192 108.800 -0.052 0.000 2.179 48 G HA2 -0.214 3.747 3.960 0.000 0.000 0.260 48 G HA3 -0.214 3.747 3.960 0.000 0.000 0.260 48 G C 0.117 174.950 174.900 -0.111 0.000 0.977 48 G CA -0.070 44.983 45.100 -0.079 0.000 0.641 48 G HN 0.503 nan 8.290 nan 0.000 0.533 49 K N 0.559 120.899 120.400 -0.100 0.000 2.098 49 K HA 0.754 5.074 4.320 0.000 0.000 0.258 49 K C -0.116 176.375 176.600 -0.182 0.000 0.973 49 K CA -0.345 55.843 56.287 -0.165 0.000 0.898 49 K CB 1.743 34.156 32.500 -0.146 0.000 1.057 49 K HN 0.132 nan 8.250 nan 0.000 0.447 50 S N 1.161 116.658 115.700 -0.338 0.000 2.568 50 S HA 0.495 4.965 4.470 0.000 0.000 0.293 50 S C -0.106 174.342 174.600 -0.254 0.000 1.089 50 S CA -0.839 57.148 58.200 -0.354 0.000 0.945 50 S CB 1.155 64.085 63.200 -0.451 0.000 1.077 50 S HN 0.309 nan 8.310 nan 0.000 0.485 51 I N 2.440 122.850 120.570 -0.266 0.000 2.529 51 I HA 0.554 4.724 4.170 0.000 0.000 0.284 51 I C 0.913 177.126 176.117 0.159 0.000 1.082 51 I CA 0.509 61.729 61.300 -0.134 0.000 1.406 51 I CB 0.053 37.881 38.000 -0.287 0.000 1.405 51 I HN 0.821 nan 8.210 nan 0.000 0.548 52 G N 2.521 111.439 108.800 0.196 0.000 2.519 52 G HA2 0.511 4.472 3.960 0.000 0.000 0.292 52 G HA3 0.511 4.472 3.960 0.000 0.000 0.292 52 G C -0.060 174.914 174.900 0.124 0.000 1.507 52 G CA 0.130 45.324 45.100 0.157 0.000 0.806 52 G HN 0.962 nan 8.290 nan 0.000 0.523 53 G N -0.241 108.642 108.800 0.140 0.000 2.184 53 G HA2 -0.181 3.779 3.960 0.000 0.000 0.206 53 G HA3 -0.181 3.779 3.960 0.000 0.000 0.206 53 G C -0.083 174.890 174.900 0.122 0.000 0.995 53 G CA 0.338 45.541 45.100 0.172 0.000 0.651 53 G HN 0.803 nan 8.290 nan 0.000 0.511 54 D N 0.681 121.146 120.400 0.108 0.000 2.339 54 D HA 0.353 4.993 4.640 0.000 0.000 0.245 54 D C 1.199 177.544 176.300 0.075 0.000 1.115 54 D CA -0.115 53.940 54.000 0.092 0.000 0.917 54 D CB 1.074 41.939 40.800 0.107 0.000 1.192 54 D HN 0.241 nan 8.370 nan 0.000 0.428 55 I N 1.593 122.197 120.570 0.057 0.000 2.618 55 I HA -0.049 4.121 4.170 0.000 0.000 0.284 55 I C 0.206 176.390 176.117 0.111 0.000 1.146 55 I CA 0.063 61.394 61.300 0.053 0.000 1.425 55 I CB 0.157 38.167 38.000 0.017 0.000 1.383 55 I HN 0.168 nan 8.210 nan 0.000 0.562 56 F N 6.112 126.052 119.950 -0.016 0.000 2.404 56 F HA 0.185 4.712 4.527 0.000 0.000 0.354 56 F C 1.299 177.078 175.800 -0.034 0.000 1.122 56 F CA -0.188 57.793 58.000 -0.032 0.000 1.080 56 F CB 1.628 40.619 39.000 -0.016 0.000 1.131 56 F HN 0.522 nan 8.300 nan 0.000 0.471 57 S N 4.353 119.678 115.700 -0.625 0.000 2.383 57 S HA -0.233 4.237 4.470 0.000 0.000 0.229 57 S C 1.221 175.544 174.600 -0.460 0.000 1.030 57 S CA 1.930 59.855 58.200 -0.457 0.000 1.002 57 S CB -0.535 62.439 63.200 -0.377 0.000 0.829 57 S HN 0.909 nan 8.310 nan 0.000 0.467 58 N N 0.117 118.319 118.700 -0.829 0.000 2.754 58 N HA -0.188 4.553 4.740 0.000 0.000 0.248 58 N C 0.377 175.727 175.510 -0.268 0.000 1.093 58 N CA 1.047 53.847 53.050 -0.417 0.000 0.699 58 N CB -1.370 36.989 38.487 -0.212 0.000 1.016 58 N HN 0.662 nan 8.380 nan 0.000 0.552 59 R N 0.325 120.644 120.500 -0.302 0.000 2.096 59 R HA -0.100 4.240 4.340 0.000 0.000 0.240 59 R C 1.527 177.760 176.300 -0.111 0.000 1.139 59 R CA 1.892 57.884 56.100 -0.180 0.000 0.952 59 R CB -0.397 29.796 30.300 -0.178 0.000 0.854 59 R HN 0.528 nan 8.270 nan 0.000 0.436 60 E N 0.209 120.356 120.200 -0.089 0.000 2.409 60 E HA -0.016 4.334 4.350 0.000 0.000 0.198 60 E C 0.771 177.350 176.600 -0.035 0.000 1.024 60 E CA 0.453 56.834 56.400 -0.033 0.000 0.861 60 E CB -0.037 29.677 29.700 0.023 0.000 0.788 60 E HN 0.614 nan 8.360 nan 0.000 0.521 61 G N 1.813 110.571 108.800 -0.071 0.000 2.225 61 G HA2 -0.351 3.609 3.960 0.000 0.000 0.267 61 G HA3 -0.351 3.609 3.960 0.000 0.000 0.267 61 G C 0.759 175.604 174.900 -0.091 0.000 1.024 61 G CA 0.796 45.849 45.100 -0.079 0.000 0.784 61 G HN 0.247 nan 8.290 nan 0.000 0.507 62 K N -1.002 119.338 120.400 -0.100 0.000 2.103 62 K HA 0.144 4.465 4.320 0.000 0.000 0.204 62 K C 1.435 177.859 176.600 -0.294 0.000 1.052 62 K CA 0.551 56.784 56.287 -0.091 0.000 0.945 62 K CB 0.167 32.727 32.500 0.100 0.000 0.722 62 K HN 0.465 nan 8.250 nan 0.000 0.443 63 L N 3.079 123.966 121.223 -0.559 0.000 2.375 63 L HA 0.200 4.540 4.340 0.000 0.000 0.271 63 L C -2.165 174.471 176.870 -0.389 0.000 1.107 63 L CA -2.385 51.945 54.840 -0.849 0.000 0.806 63 L CB 0.425 41.480 42.059 -1.674 0.000 1.146 63 L HN -0.064 nan 8.230 nan 0.000 0.447 64 P HA 0.047 nan 4.420 nan 0.000 0.264 64 P C -0.291 177.137 177.300 0.214 0.000 1.193 64 P CA -0.057 63.076 63.100 0.055 0.000 0.763 64 P CB 0.529 32.314 31.700 0.141 0.000 0.810 65 G N 2.293 111.170 108.800 0.130 0.000 2.410 65 G HA2 0.623 4.583 3.960 0.000 0.000 0.330 65 G HA3 0.623 4.583 3.960 0.000 0.000 0.330 65 G C -1.054 173.894 174.900 0.081 0.000 1.142 65 G CA -0.485 44.698 45.100 0.138 0.000 0.902 65 G HN 0.551 nan 8.290 nan 0.000 0.491 66 K N 0.114 120.545 120.400 0.051 0.000 2.578 66 K HA 0.337 4.658 4.320 0.000 0.000 0.269 66 K C -0.337 176.254 176.600 -0.015 0.000 0.941 66 K CA -0.630 55.662 56.287 0.009 0.000 0.847 66 K CB 1.473 33.969 32.500 -0.007 0.000 1.397 66 K HN 0.570 nan 8.250 nan 0.000 0.422 67 S N 0.946 116.636 115.700 -0.017 0.000 2.575 67 S HA 0.249 4.719 4.470 0.000 0.000 0.295 67 S C 1.084 175.656 174.600 -0.047 0.000 1.267 67 S CA 0.594 58.778 58.200 -0.026 0.000 1.074 67 S CB 0.491 63.678 63.200 -0.021 0.000 0.829 67 S HN 1.035 nan 8.310 nan 0.000 0.497 68 G N 1.913 110.680 108.800 -0.055 0.000 2.162 68 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 68 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 68 G C 0.062 174.889 174.900 -0.122 0.000 0.976 68 G CA 0.368 45.422 45.100 -0.077 0.000 0.655 68 G HN 0.866 nan 8.290 nan 0.000 0.533 69 R N 0.721 121.139 120.500 -0.136 0.000 2.265 69 R HA 0.552 4.893 4.340 0.000 0.000 0.319 69 R C -0.688 175.460 176.300 -0.253 0.000 1.006 69 R CA -0.071 55.882 56.100 -0.246 0.000 0.880 69 R CB 0.671 30.808 30.300 -0.272 0.000 1.077 69 R HN 0.086 nan 8.270 nan 0.000 0.454 70 T N 4.191 118.541 114.554 -0.340 0.000 2.859 70 T HA 0.350 4.700 4.350 0.000 0.000 0.281 70 T C -1.132 173.304 174.700 -0.440 0.000 1.005 70 T CA -0.264 61.681 62.100 -0.258 0.000 1.025 70 T CB 0.677 69.430 68.868 -0.192 0.000 0.977 70 T HN 0.491 nan 8.240 nan 0.000 0.458 71 W N 1.931 123.148 121.300 -0.138 0.000 2.606 71 W HA 0.670 5.330 4.660 0.000 0.000 0.332 71 W C 0.532 176.933 176.519 -0.197 0.000 1.052 71 W CA -0.879 56.371 57.345 -0.159 0.000 1.223 71 W CB 1.236 30.689 29.460 -0.012 0.000 1.383 71 W HN 0.332 nan 8.180 nan 0.000 0.524 72 R N 1.264 121.648 120.500 -0.193 0.000 2.867 72 R HA 0.492 4.832 4.340 0.000 0.000 0.268 72 R C -0.830 175.279 176.300 -0.319 0.000 1.014 72 R CA -1.191 54.700 56.100 -0.347 0.000 0.946 72 R CB 2.622 32.503 30.300 -0.697 0.000 1.208 72 R HN 0.618 nan 8.270 nan 0.000 0.477 73 E N 0.365 120.543 120.200 -0.037 0.000 2.359 73 E HA 0.826 5.176 4.350 0.000 0.000 0.266 73 E C -1.572 175.157 176.600 0.216 0.000 0.920 73 E CA -1.238 55.242 56.400 0.133 0.000 0.788 73 E CB 2.292 32.105 29.700 0.188 0.000 1.279 73 E HN 0.572 nan 8.360 nan 0.000 0.438 74 A N 1.674 124.614 122.820 0.199 0.000 2.574 74 A HA 0.460 4.780 4.320 0.000 0.000 0.297 74 A C -1.625 176.024 177.584 0.108 0.000 1.062 74 A CA -0.956 51.133 52.037 0.087 0.000 0.686 74 A CB 1.479 20.359 19.000 -0.200 0.000 1.285 74 A HN 0.628 nan 8.150 nan 0.000 0.403 75 D N 1.158 121.657 120.400 0.165 0.000 2.382 75 D HA 0.487 5.127 4.640 0.000 0.000 0.245 75 D C -0.013 176.351 176.300 0.107 0.000 1.120 75 D CA 0.537 54.600 54.000 0.105 0.000 0.890 75 D CB 0.662 41.492 40.800 0.048 0.000 1.201 75 D HN 0.312 nan 8.370 nan 0.000 0.433 76 I N 2.272 122.808 120.570 -0.057 0.000 2.646 76 I HA 0.209 4.379 4.170 0.000 0.000 0.299 76 I C 0.419 176.428 176.117 -0.180 0.000 1.036 76 I CA -0.585 60.580 61.300 -0.226 0.000 1.074 76 I CB 1.657 39.215 38.000 -0.736 0.000 1.258 76 I HN 0.372 nan 8.210 nan 0.000 0.430 77 N N 2.330 120.933 118.700 -0.161 0.000 2.800 77 N HA -0.284 4.456 4.740 0.000 0.000 0.250 77 N C -0.485 174.999 175.510 -0.044 0.000 1.078 77 N CA 0.773 53.760 53.050 -0.105 0.000 0.804 77 N CB -1.647 36.776 38.487 -0.105 0.000 1.135 77 N HN 0.649 nan 8.380 nan 0.000 0.565 78 Y N 1.398 121.631 120.300 -0.111 0.000 2.304 78 Y HA 0.405 4.955 4.550 0.000 0.000 0.328 78 Y C 1.854 177.690 175.900 -0.106 0.000 1.123 78 Y CA 1.043 59.087 58.100 -0.093 0.000 1.218 78 Y CB 0.830 39.227 38.460 -0.104 0.000 1.207 78 Y HN 0.181 nan 8.280 nan 0.000 0.495 79 T N -0.559 113.434 114.554 -0.935 0.000 3.174 79 T HA 0.338 4.688 4.350 0.000 0.000 0.252 79 T C 0.056 174.227 174.700 -0.883 0.000 0.984 79 T CA 0.473 62.163 62.100 -0.683 0.000 1.113 79 T CB -0.347 68.312 68.868 -0.349 0.000 1.088 79 T HN 0.653 nan 8.240 nan 0.000 0.442 80 S N -0.620 114.507 115.700 -0.955 0.000 2.587 80 S HA 0.693 5.163 4.470 0.000 0.000 0.269 80 S C 0.251 174.718 174.600 -0.223 0.000 1.154 80 S CA -0.137 57.791 58.200 -0.454 0.000 0.824 80 S CB 1.222 64.300 63.200 -0.203 0.000 1.118 80 S HN 1.780 nan 8.310 nan 0.000 0.462 81 G N 0.547 109.358 108.800 0.019 0.000 2.568 81 G HA2 -0.020 3.941 3.960 0.000 0.000 0.222 81 G HA3 -0.020 3.941 3.960 0.000 0.000 0.222 81 G C -0.616 174.387 174.900 0.172 0.000 1.321 81 G CA -0.375 44.763 45.100 0.063 0.000 0.893 81 G HN 1.112 nan 8.290 nan 0.000 0.569 82 F N 1.717 121.814 119.950 0.245 0.000 2.545 82 F HA 0.437 4.964 4.527 0.000 0.000 0.348 82 F C 1.906 177.907 175.800 0.334 0.000 1.163 82 F CA 0.318 58.479 58.000 0.268 0.000 1.331 82 F CB 0.424 39.536 39.000 0.187 0.000 1.138 82 F HN 0.477 nan 8.300 nan 0.000 0.602 83 R N 1.619 122.384 120.500 0.441 0.000 2.734 83 R HA 0.058 4.398 4.340 0.000 0.000 0.266 83 R C 0.125 176.611 176.300 0.310 0.000 1.044 83 R CA -0.375 55.903 56.100 0.297 0.000 1.128 83 R CB 0.136 30.544 30.300 0.180 0.000 1.010 83 R HN 0.698 nan 8.270 nan 0.000 0.461 84 N N -0.711 118.124 118.700 0.224 0.000 2.531 84 N HA 0.091 4.831 4.740 0.000 0.000 0.301 84 N C -0.141 175.330 175.510 -0.065 0.000 1.310 84 N CA -0.684 52.441 53.050 0.125 0.000 0.949 84 N CB 0.324 38.867 38.487 0.094 0.000 1.111 84 N HN 0.276 nan 8.380 nan 0.000 0.565 85 S N -1.788 113.789 115.700 -0.205 0.000 2.554 85 S HA 0.215 4.685 4.470 0.000 0.000 0.226 85 S C -0.996 173.357 174.600 -0.412 0.000 0.980 85 S CA -0.293 57.542 58.200 -0.608 0.000 0.939 85 S CB -0.309 62.696 63.200 -0.324 0.000 0.832 85 S HN 0.453 nan 8.310 nan 0.000 0.486 86 D N 2.645 122.929 120.400 -0.193 0.000 2.198 86 D HA 0.458 5.098 4.640 0.000 0.000 0.245 86 D C 0.173 176.431 176.300 -0.069 0.000 1.079 86 D CA -0.132 53.844 54.000 -0.040 0.000 0.854 86 D CB 0.847 41.657 40.800 0.017 0.000 1.148 86 D HN -0.019 nan 8.370 nan 0.000 0.456 87 R N 1.587 122.109 120.500 0.036 0.000 2.698 87 R HA 0.516 4.857 4.340 0.000 0.000 0.275 87 R C -0.702 175.769 176.300 0.284 0.000 1.001 87 R CA -0.788 55.345 56.100 0.055 0.000 0.896 87 R CB 2.173 32.434 30.300 -0.064 0.000 1.218 87 R HN 0.430 nan 8.270 nan 0.000 0.462 88 I N 2.564 123.288 120.570 0.258 0.000 2.392 88 I HA 0.323 4.493 4.170 0.000 0.000 0.295 88 I C -0.808 175.508 176.117 0.332 0.000 0.985 88 I CA -0.877 60.635 61.300 0.353 0.000 1.221 88 I CB 0.982 39.170 38.000 0.314 0.000 1.366 88 I HN 0.207 nan 8.210 nan 0.000 0.467 89 L N 8.550 129.988 121.223 0.359 0.000 2.325 89 L HA 0.427 4.767 4.340 0.000 0.000 0.281 89 L C -1.132 176.085 176.870 0.578 0.000 1.004 89 L CA -0.662 54.360 54.840 0.303 0.000 0.823 89 L CB 1.236 43.293 42.059 -0.005 0.000 1.236 89 L HN 0.522 nan 8.230 nan 0.000 0.415 90 Y N 0.880 121.419 120.300 0.399 0.000 2.425 90 Y HA 0.724 5.274 4.550 0.000 0.000 0.344 90 Y C 0.065 175.940 175.900 -0.041 0.000 0.969 90 Y CA -1.287 56.979 58.100 0.277 0.000 1.052 90 Y CB 1.365 39.975 38.460 0.249 0.000 1.215 90 Y HN 0.552 nan 8.280 nan 0.000 0.451 91 S N 0.588 116.037 115.700 -0.417 0.000 2.713 91 S HA 0.338 4.808 4.470 0.000 0.000 0.283 91 S C 0.759 174.830 174.600 -0.882 0.000 1.161 91 S CA -0.176 57.406 58.200 -1.030 0.000 0.999 91 S CB 1.199 63.467 63.200 -1.554 0.000 1.039 91 S HN 0.991 nan 8.310 nan 0.000 0.548 92 S N -0.131 115.068 115.700 -0.835 0.000 2.507 92 S HA -0.080 4.390 4.470 0.000 0.000 0.235 92 S C 0.685 174.757 174.600 -0.879 0.000 0.988 92 S CA 0.785 58.505 58.200 -0.800 0.000 0.944 92 S CB -0.708 62.204 63.200 -0.480 0.000 0.762 92 S HN 0.889 nan 8.310 nan 0.000 0.526 93 D N -0.951 119.021 120.400 -0.713 0.000 2.462 93 D HA 0.063 4.703 4.640 0.000 0.000 0.221 93 D C -0.239 175.937 176.300 -0.207 0.000 1.173 93 D CA -0.693 53.056 54.000 -0.419 0.000 0.831 93 D CB -1.148 39.526 40.800 -0.211 0.000 1.001 93 D HN 0.592 nan 8.370 nan 0.000 0.499 94 W N 0.117 121.403 121.300 -0.024 0.000 3.382 94 W HA -0.217 4.443 4.660 0.000 0.000 0.323 94 W C -0.470 176.093 176.519 0.074 0.000 1.237 94 W CA -0.511 56.870 57.345 0.059 0.000 0.652 94 W CB -2.398 27.118 29.460 0.094 0.000 2.310 94 W HN 0.015 nan 8.180 nan 0.000 1.304 95 L N 1.645 122.961 121.223 0.154 0.000 2.349 95 L HA 0.499 4.839 4.340 0.000 0.000 0.275 95 L C 0.867 177.967 176.870 0.383 0.000 1.115 95 L CA -0.358 54.630 54.840 0.246 0.000 0.820 95 L CB 0.362 42.604 42.059 0.305 0.000 1.135 95 L HN -0.052 nan 8.230 nan 0.000 0.445 96 I N 2.650 123.408 120.570 0.313 0.000 2.466 96 I HA 0.365 4.535 4.170 0.000 0.000 0.289 96 I C -1.034 175.188 176.117 0.175 0.000 1.026 96 I CA -0.583 60.927 61.300 0.351 0.000 1.078 96 I CB 1.655 39.815 38.000 0.266 0.000 1.249 96 I HN 0.383 nan 8.210 nan 0.000 0.429 97 Y N 4.398 124.854 120.300 0.261 0.000 2.562 97 Y HA 0.542 5.092 4.550 0.000 0.000 0.343 97 Y C -0.087 175.922 175.900 0.181 0.000 1.025 97 Y CA -0.820 57.382 58.100 0.171 0.000 1.082 97 Y CB 2.156 40.662 38.460 0.077 0.000 1.264 97 Y HN 0.428 nan 8.280 nan 0.000 0.478 98 K N 0.228 120.780 120.400 0.255 0.000 2.318 98 K HA 0.731 5.052 4.320 0.000 0.000 0.249 98 K C -1.388 175.279 176.600 0.111 0.000 0.942 98 K CA -0.585 55.766 56.287 0.107 0.000 0.808 98 K CB 2.255 34.540 32.500 -0.359 0.000 1.189 98 K HN 0.648 nan 8.250 nan 0.000 0.428 99 T N 0.531 115.115 114.554 0.049 0.000 2.893 99 T HA 0.319 4.669 4.350 0.000 0.000 0.293 99 T C -0.068 174.568 174.700 -0.106 0.000 1.027 99 T CA -0.444 61.556 62.100 -0.166 0.000 0.988 99 T CB 1.342 69.942 68.868 -0.446 0.000 1.043 99 T HN 0.763 nan 8.240 nan 0.000 0.461 100 T N -0.106 114.364 114.554 -0.140 0.000 3.145 100 T HA 0.258 4.608 4.350 0.000 0.000 0.281 100 T C 0.101 174.728 174.700 -0.122 0.000 1.003 100 T CA -0.177 61.879 62.100 -0.074 0.000 0.901 100 T CB -0.094 68.760 68.868 -0.024 0.000 1.112 100 T HN 0.630 nan 8.240 nan 0.000 0.535 101 D N -0.205 120.087 120.400 -0.180 0.000 2.740 101 D HA 0.134 4.774 4.640 0.000 0.000 0.301 101 D C -0.038 176.221 176.300 -0.068 0.000 1.408 101 D CA -0.741 53.194 54.000 -0.109 0.000 0.808 101 D CB -1.206 39.542 40.800 -0.087 0.000 1.128 101 D HN 0.438 nan 8.370 nan 0.000 0.465 102 H N -0.237 118.696 119.070 -0.229 0.000 2.756 102 H HA -0.256 4.301 4.556 0.000 0.000 0.315 102 H C -0.505 174.758 175.328 -0.108 0.000 1.210 102 H CA 0.954 56.850 56.048 -0.253 0.000 1.150 102 H CB -1.996 27.758 29.762 -0.014 0.000 1.463 102 H HN 0.291 nan 8.280 nan 0.000 0.427 103 Y N -4.096 116.140 120.300 -0.106 0.000 4.841 103 Y HA -0.398 4.152 4.550 0.000 0.000 0.242 103 Y C 1.682 177.408 175.900 -0.291 0.000 1.002 103 Y CA 1.132 59.106 58.100 -0.210 0.000 2.011 103 Y CB -2.034 36.556 38.460 0.218 0.000 1.554 103 Y HN 0.565 nan 8.280 nan 0.000 0.618 104 Q N 0.283 119.986 119.800 -0.162 0.000 2.096 104 Q HA 0.030 4.370 4.340 0.000 0.000 0.197 104 Q C 1.110 176.982 176.000 -0.214 0.000 0.964 104 Q CA 1.562 57.307 55.803 -0.097 0.000 0.838 104 Q CB 0.326 29.037 28.738 -0.044 0.000 0.906 104 Q HN 0.604 nan 8.270 nan 0.000 0.444 105 T N -2.210 112.096 114.554 -0.414 0.000 2.906 105 T HA 0.646 4.996 4.350 0.000 0.000 0.295 105 T C -0.927 173.400 174.700 -0.623 0.000 1.061 105 T CA -0.809 61.088 62.100 -0.338 0.000 1.000 105 T CB 1.391 70.177 68.868 -0.135 0.000 1.103 105 T HN -0.046 nan 8.240 nan 0.000 0.486 106 F N 0.709 120.662 119.950 0.005 0.000 2.576 106 F HA 0.742 5.269 4.527 0.000 0.000 0.313 106 F C 0.480 176.346 175.800 0.110 0.000 1.078 106 F CA -0.616 57.407 58.000 0.038 0.000 0.921 106 F CB 2.814 41.798 39.000 -0.025 0.000 1.232 106 F HN 0.971 nan 8.300 nan 0.000 0.459 107 T N -1.180 113.561 114.554 0.311 0.000 2.900 107 T HA 0.439 4.789 4.350 0.000 0.000 0.295 107 T C -0.985 173.758 174.700 0.072 0.000 1.044 107 T CA -1.144 61.071 62.100 0.192 0.000 0.995 107 T CB 1.997 70.884 68.868 0.032 0.000 1.072 107 T HN 0.646 nan 8.240 nan 0.000 0.473 108 K N 1.780 122.080 120.400 -0.166 0.000 2.298 108 K HA 0.417 4.737 4.320 0.000 0.000 0.280 108 K C 0.699 177.132 176.600 -0.279 0.000 1.032 108 K CA -0.520 55.393 56.287 -0.624 0.000 0.958 108 K CB 0.307 32.492 32.500 -0.525 0.000 0.978 108 K HN 0.768 nan 8.250 nan 0.000 0.472 109 I N -0.090 120.340 120.570 -0.233 0.000 4.403 109 I HA 0.283 4.453 4.170 0.000 0.000 0.331 109 I C 0.053 176.138 176.117 -0.054 0.000 1.327 109 I CA -0.641 60.595 61.300 -0.106 0.000 1.175 109 I CB 0.423 38.381 38.000 -0.069 0.000 1.165 109 I HN 0.297 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.466 120.500 -0.057 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 110 R CB 0.000 30.337 30.300 0.061 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535