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 2q6q_1_B DATA FIRST_RESID 67 DATA SEQUENCE QQNKELNFKL REKQNEIFEL KKIAETLRSK LEKYVDITKK LEDQNLNLQI DATA SEQUENCE KISDLEKKLS DANST 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 67 Q HA 0.000 nan 4.340 nan 0.000 0.214 67 Q C 0.000 176.002 176.000 0.003 0.000 1.003 67 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 67 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 68 Q N 1.132 120.935 119.800 0.006 0.000 2.062 68 Q HA -0.149 4.212 4.340 0.035 0.000 0.209 68 Q C 1.597 177.609 176.000 0.021 0.000 0.996 68 Q CA 2.669 58.480 55.803 0.013 0.000 0.859 68 Q CB -0.387 28.357 28.738 0.011 0.000 0.920 68 Q HN 0.455 nan 8.270 nan 0.000 0.415 69 N N -0.319 118.392 118.700 0.018 0.000 2.142 69 N HA -0.155 4.606 4.740 0.035 0.000 0.186 69 N C 1.329 176.860 175.510 0.034 0.000 1.023 69 N CA 1.243 54.307 53.050 0.023 0.000 0.852 69 N CB 0.077 38.574 38.487 0.018 0.000 0.998 69 N HN 0.203 nan 8.380 nan 0.000 0.424 70 K N 0.693 121.112 120.400 0.031 0.000 2.097 70 K HA -0.095 4.246 4.320 0.035 0.000 0.206 70 K C 1.884 178.528 176.600 0.074 0.000 1.049 70 K CA 1.073 57.388 56.287 0.046 0.000 0.933 70 K CB -0.002 32.512 32.500 0.023 0.000 0.717 70 K HN 0.360 nan 8.250 nan 0.000 0.442 71 E N 1.011 121.243 120.200 0.053 0.000 2.051 71 E HA -0.167 4.204 4.350 0.035 0.000 0.192 71 E C 2.154 178.827 176.600 0.121 0.000 0.991 71 E CA 0.905 57.352 56.400 0.079 0.000 0.799 71 E CB -0.168 29.556 29.700 0.040 0.000 0.748 71 E HN 0.237 nan 8.360 nan 0.000 0.449 72 L N 1.449 122.719 121.223 0.078 0.000 1.989 72 L HA -0.229 4.132 4.340 0.035 0.000 0.211 72 L C 2.301 179.212 176.870 0.069 0.000 1.071 72 L CA 0.982 55.861 54.840 0.065 0.000 0.749 72 L CB -0.575 41.508 42.059 0.040 0.000 0.890 72 L HN 0.159 nan 8.230 nan 0.000 0.431 73 N N -0.186 118.557 118.700 0.071 0.000 2.069 73 N HA -0.249 4.512 4.740 0.035 0.000 0.191 73 N C 1.804 177.358 175.510 0.075 0.000 1.031 73 N CA 1.671 54.757 53.050 0.060 0.000 0.852 73 N CB -0.423 38.100 38.487 0.061 0.000 1.018 73 N HN 0.233 nan 8.380 nan 0.000 0.423 74 F N 2.195 122.145 119.950 -0.001 0.000 2.102 74 F HA -0.111 4.437 4.527 0.035 0.000 0.298 74 F C 2.224 178.025 175.800 0.001 0.000 1.105 74 F CA 1.407 59.407 58.000 -0.001 0.000 1.239 74 F CB -0.016 38.984 39.000 -0.001 0.000 0.991 74 F HN -0.101 nan 8.300 nan 0.000 0.474 75 K N 0.240 120.727 120.400 0.144 0.000 2.097 75 K HA -0.162 4.179 4.320 0.035 0.000 0.206 75 K C 2.110 178.680 176.600 -0.050 0.000 1.049 75 K CA 1.600 57.920 56.287 0.054 0.000 0.933 75 K CB -0.443 32.120 32.500 0.104 0.000 0.717 75 K HN 0.344 nan 8.250 nan 0.000 0.442 76 L N 0.814 122.015 121.223 -0.036 0.000 2.012 76 L HA -0.222 4.139 4.340 0.035 0.000 0.210 76 L C 2.657 179.470 176.870 -0.095 0.000 1.073 76 L CA 1.355 56.166 54.840 -0.049 0.000 0.748 76 L CB -0.265 41.779 42.059 -0.025 0.000 0.891 76 L HN 0.158 nan 8.230 nan 0.000 0.431 77 R N -0.379 120.030 120.500 -0.150 0.000 2.083 77 R HA -0.232 4.129 4.340 0.035 0.000 0.237 77 R C 2.179 178.344 176.300 -0.225 0.000 1.137 77 R CA 1.828 57.816 56.100 -0.188 0.000 0.951 77 R CB -0.498 29.656 30.300 -0.243 0.000 0.851 77 R HN 0.490 nan 8.270 nan 0.000 0.434 78 E N 0.807 120.804 120.200 -0.338 0.000 2.058 78 E HA -0.212 4.159 4.350 0.035 0.000 0.194 78 E C 1.492 178.025 176.600 -0.113 0.000 0.997 78 E CA 1.269 57.510 56.400 -0.264 0.000 0.801 78 E CB 0.173 29.691 29.700 -0.304 0.000 0.746 78 E HN 0.010 nan 8.360 nan 0.000 0.450 79 K N 0.500 120.853 120.400 -0.078 0.000 2.148 79 K HA -0.149 4.192 4.320 0.035 0.000 0.204 79 K C 2.081 178.670 176.600 -0.017 0.000 1.050 79 K CA 1.086 57.354 56.287 -0.031 0.000 0.942 79 K CB -0.441 32.048 32.500 -0.017 0.000 0.724 79 K HN 0.155 nan 8.250 nan 0.000 0.446 80 Q N 1.133 120.914 119.800 -0.031 0.000 2.167 80 Q HA -0.047 4.314 4.340 0.035 0.000 0.202 80 Q C 1.812 177.826 176.000 0.023 0.000 0.970 80 Q CA 1.212 57.012 55.803 -0.005 0.000 0.855 80 Q CB -0.174 28.551 28.738 -0.022 0.000 0.911 80 Q HN 0.189 nan 8.270 nan 0.000 0.438 81 N N 0.422 119.113 118.700 -0.014 0.000 2.069 81 N HA -0.216 4.545 4.740 0.035 0.000 0.191 81 N C 1.532 177.091 175.510 0.082 0.000 1.031 81 N CA 1.606 54.663 53.050 0.011 0.000 0.852 81 N CB -0.128 38.332 38.487 -0.045 0.000 1.018 81 N HN 0.495 nan 8.380 nan 0.000 0.423 82 E N 0.239 120.464 120.200 0.040 0.000 2.110 82 E HA -0.105 4.266 4.350 0.035 0.000 0.193 82 E C 2.160 178.793 176.600 0.055 0.000 0.988 82 E CA 0.721 57.148 56.400 0.045 0.000 0.804 82 E CB -0.052 29.660 29.700 0.019 0.000 0.745 82 E HN 0.378 nan 8.360 nan 0.000 0.458 83 I N 0.419 121.023 120.570 0.058 0.000 2.226 83 I HA -0.245 3.946 4.170 0.035 0.000 0.245 83 I C 2.280 178.439 176.117 0.070 0.000 1.100 83 I CA 1.027 62.357 61.300 0.051 0.000 1.374 83 I CB -0.373 37.657 38.000 0.049 0.000 1.057 83 I HN 0.209 nan 8.210 nan 0.000 0.413 84 F N 2.172 122.112 119.950 -0.018 0.000 2.095 84 F HA -0.281 4.268 4.527 0.037 0.000 0.298 84 F C 2.479 178.272 175.800 -0.012 0.000 1.104 84 F CA 2.110 60.101 58.000 -0.015 0.000 1.232 84 F CB -0.186 38.803 39.000 -0.018 0.000 0.987 84 F HN -0.028 nan 8.300 nan 0.000 0.475 85 E N 0.715 120.978 120.200 0.105 0.000 2.077 85 E HA -0.183 4.188 4.350 0.035 0.000 0.193 85 E C 2.117 178.672 176.600 -0.074 0.000 0.989 85 E CA 1.781 58.184 56.400 0.005 0.000 0.800 85 E CB -0.599 29.151 29.700 0.084 0.000 0.746 85 E HN 0.564 nan 8.360 nan 0.000 0.452 86 L N 0.035 121.231 121.223 -0.045 0.000 2.141 86 L HA -0.133 4.227 4.340 0.035 0.000 0.209 86 L C 2.430 179.249 176.870 -0.086 0.000 1.094 86 L CA 1.248 56.059 54.840 -0.049 0.000 0.763 86 L CB -0.295 41.750 42.059 -0.024 0.000 0.908 86 L HN 0.064 nan 8.230 nan 0.000 0.437 87 K N 0.073 120.396 120.400 -0.128 0.000 2.057 87 K HA -0.205 4.136 4.320 0.035 0.000 0.207 87 K C 2.193 178.678 176.600 -0.191 0.000 1.049 87 K CA 1.194 57.389 56.287 -0.153 0.000 0.931 87 K CB -0.066 32.327 32.500 -0.179 0.000 0.714 87 K HN 0.146 nan 8.250 nan 0.000 0.440 88 K N 1.101 121.330 120.400 -0.285 0.000 2.097 88 K HA -0.087 4.254 4.320 0.035 0.000 0.205 88 K C 2.038 178.558 176.600 -0.133 0.000 1.050 88 K CA 0.987 57.123 56.287 -0.251 0.000 0.938 88 K CB 0.002 32.313 32.500 -0.314 0.000 0.718 88 K HN 0.060 nan 8.250 nan 0.000 0.442 89 I N 0.807 121.315 120.570 -0.104 0.000 2.179 89 I HA -0.276 3.915 4.170 0.035 0.000 0.242 89 I C 2.377 178.465 176.117 -0.049 0.000 1.088 89 I CA 1.273 62.537 61.300 -0.059 0.000 1.357 89 I CB -0.275 37.700 38.000 -0.043 0.000 1.051 89 I HN 0.212 nan 8.210 nan 0.000 0.409 90 A N -0.077 122.709 122.820 -0.055 0.000 1.972 90 A HA -0.211 4.130 4.320 0.035 0.000 0.219 90 A C 2.204 179.763 177.584 -0.041 0.000 1.169 90 A CA 1.503 53.515 52.037 -0.042 0.000 0.635 90 A CB -0.412 18.563 19.000 -0.042 0.000 0.810 90 A HN 0.332 nan 8.150 nan 0.000 0.446 91 E N -0.442 119.723 120.200 -0.058 0.000 2.150 91 E HA -0.100 4.271 4.350 0.035 0.000 0.193 91 E C 2.111 178.691 176.600 -0.034 0.000 0.985 91 E CA 1.523 57.893 56.400 -0.050 0.000 0.814 91 E CB -0.613 29.045 29.700 -0.070 0.000 0.752 91 E HN 0.590 nan 8.360 nan 0.000 0.466 92 T N 1.684 116.217 114.554 -0.035 0.000 2.777 92 T HA -0.069 4.302 4.350 0.035 0.000 0.266 92 T C 2.106 176.804 174.700 -0.002 0.000 1.040 92 T CA 0.740 62.829 62.100 -0.018 0.000 1.141 92 T CB -0.179 68.678 68.868 -0.019 0.000 0.868 92 T HN 0.102 nan 8.240 nan 0.000 0.444 93 L N 0.542 121.762 121.223 -0.005 0.000 2.012 93 L HA -0.148 4.213 4.340 0.035 0.000 0.210 93 L C 2.875 179.753 176.870 0.013 0.000 1.073 93 L CA 1.547 56.391 54.840 0.005 0.000 0.748 93 L CB -0.588 41.468 42.059 -0.005 0.000 0.891 93 L HN 0.188 nan 8.230 nan 0.000 0.431 94 R N -0.607 119.894 120.500 0.002 0.000 2.096 94 R HA -0.152 4.208 4.340 0.035 0.000 0.235 94 R C 2.605 178.914 176.300 0.014 0.000 1.127 94 R CA 1.524 57.628 56.100 0.007 0.000 0.968 94 R CB -0.534 29.763 30.300 -0.004 0.000 0.861 94 R HN 0.277 nan 8.270 nan 0.000 0.440 95 S N 0.919 116.624 115.700 0.009 0.000 2.368 95 S HA -0.153 4.338 4.470 0.035 0.000 0.225 95 S C 1.725 176.340 174.600 0.025 0.000 1.030 95 S CA 1.368 59.573 58.200 0.009 0.000 0.999 95 S CB 0.084 63.284 63.200 -0.000 0.000 0.844 95 S HN 0.236 nan 8.310 nan 0.000 0.459 96 K N 0.214 120.644 120.400 0.050 0.000 2.025 96 K HA 0.011 4.352 4.320 0.035 0.000 0.207 96 K C 2.044 178.752 176.600 0.180 0.000 1.049 96 K CA 1.118 57.469 56.287 0.107 0.000 0.933 96 K CB -0.415 32.170 32.500 0.143 0.000 0.714 96 K HN 0.220 nan 8.250 nan 0.000 0.438 97 L N 2.390 123.695 121.223 0.137 0.000 1.990 97 L HA -0.241 4.120 4.340 0.035 0.000 0.213 97 L C 1.907 178.838 176.870 0.101 0.000 1.072 97 L CA 1.831 56.749 54.840 0.130 0.000 0.755 97 L CB -0.568 41.529 42.059 0.062 0.000 0.889 97 L HN 0.212 nan 8.230 nan 0.000 0.432 98 E N -0.778 119.453 120.200 0.053 0.000 2.086 98 E HA -0.280 4.091 4.350 0.035 0.000 0.200 98 E C 2.054 178.660 176.600 0.009 0.000 1.012 98 E CA 1.565 57.981 56.400 0.026 0.000 0.812 98 E CB -0.181 29.523 29.700 0.008 0.000 0.743 98 E HN 0.493 nan 8.360 nan 0.000 0.453 99 K N 0.253 120.644 120.400 -0.014 0.000 2.057 99 K HA -0.160 4.181 4.320 0.035 0.000 0.207 99 K C 2.111 178.608 176.600 -0.172 0.000 1.049 99 K CA 1.291 57.512 56.287 -0.110 0.000 0.931 99 K CB -0.514 31.878 32.500 -0.181 0.000 0.714 99 K HN 0.261 nan 8.250 nan 0.000 0.440 100 Y N 1.310 121.607 120.300 -0.006 0.000 2.242 100 Y HA -0.158 4.390 4.550 -0.002 0.000 0.291 100 Y C 2.491 178.388 175.900 -0.005 0.000 1.137 100 Y CA 0.556 58.653 58.100 -0.005 0.000 1.181 100 Y CB -0.561 37.895 38.460 -0.005 0.000 0.989 100 Y HN -0.234 nan 8.280 nan 0.000 0.527 101 V N 0.064 120.051 119.914 0.122 0.000 2.332 101 V HA -0.302 3.839 4.120 0.035 0.000 0.248 101 V C 1.802 177.915 176.094 0.032 0.000 1.055 101 V CA 2.170 64.509 62.300 0.065 0.000 1.038 101 V CB -0.519 31.330 31.823 0.043 0.000 0.651 101 V HN 0.343 nan 8.190 nan 0.000 0.450 102 D N -0.137 120.266 120.400 0.005 0.000 2.117 102 D HA -0.099 4.562 4.640 0.035 0.000 0.198 102 D C 2.047 178.336 176.300 -0.019 0.000 0.982 102 D CA 1.222 55.213 54.000 -0.014 0.000 0.828 102 D CB -0.238 40.543 40.800 -0.033 0.000 0.967 102 D HN 0.397 nan 8.370 nan 0.000 0.464 103 I N 0.993 121.541 120.570 -0.037 0.000 2.163 103 I HA -0.279 3.912 4.170 0.035 0.000 0.243 103 I C 2.521 178.647 176.117 0.015 0.000 1.085 103 I CA 1.698 62.980 61.300 -0.031 0.000 1.347 103 I CB -0.429 37.527 38.000 -0.073 0.000 1.044 103 I HN 0.111 nan 8.210 nan 0.000 0.408 104 T N -1.730 112.852 114.554 0.047 0.000 2.867 104 T HA -0.127 4.244 4.350 0.035 0.000 0.268 104 T C 1.842 176.558 174.700 0.027 0.000 1.057 104 T CA 0.831 62.961 62.100 0.049 0.000 1.136 104 T CB -0.269 68.639 68.868 0.065 0.000 0.874 104 T HN 0.268 nan 8.240 nan 0.000 0.466 105 K N 1.139 121.551 120.400 0.020 0.000 2.026 105 K HA -0.034 4.306 4.320 0.035 0.000 0.208 105 K C 2.543 179.147 176.600 0.007 0.000 1.048 105 K CA 1.389 57.682 56.287 0.011 0.000 0.929 105 K CB -0.122 32.382 32.500 0.008 0.000 0.713 105 K HN 0.347 nan 8.250 nan 0.000 0.439 106 K N 0.857 121.259 120.400 0.003 0.000 2.057 106 K HA -0.088 4.252 4.320 0.035 0.000 0.207 106 K C 2.053 178.655 176.600 0.004 0.000 1.049 106 K CA 1.096 57.383 56.287 -0.000 0.000 0.931 106 K CB -0.100 32.396 32.500 -0.007 0.000 0.714 106 K HN 0.038 nan 8.250 nan 0.000 0.440 107 L N 0.974 122.202 121.223 0.009 0.000 2.131 107 L HA -0.200 4.161 4.340 0.035 0.000 0.210 107 L C 2.070 178.946 176.870 0.010 0.000 1.092 107 L CA 1.325 56.171 54.840 0.011 0.000 0.759 107 L CB -0.399 41.672 42.059 0.019 0.000 0.903 107 L HN 0.223 nan 8.230 nan 0.000 0.435 108 E N 0.022 120.229 120.200 0.011 0.000 2.072 108 E HA -0.206 4.165 4.350 0.035 0.000 0.191 108 E C 1.686 178.290 176.600 0.006 0.000 0.985 108 E CA 1.267 57.673 56.400 0.009 0.000 0.801 108 E CB -0.118 29.587 29.700 0.009 0.000 0.750 108 E HN 0.464 nan 8.360 nan 0.000 0.452 109 D N 0.918 121.321 120.400 0.005 0.000 2.117 109 D HA -0.142 4.519 4.640 0.035 0.000 0.198 109 D C 1.988 178.290 176.300 0.003 0.000 0.982 109 D CA 1.037 55.038 54.000 0.003 0.000 0.828 109 D CB -0.199 40.602 40.800 0.001 0.000 0.967 109 D HN 0.232 nan 8.370 nan 0.000 0.464 110 Q N 0.270 120.071 119.800 0.003 0.000 2.079 110 Q HA -0.108 4.253 4.340 0.035 0.000 0.200 110 Q C 2.058 178.060 176.000 0.003 0.000 0.974 110 Q CA 0.752 56.556 55.803 0.003 0.000 0.840 110 Q CB -0.127 28.613 28.738 0.003 0.000 0.898 110 Q HN 0.285 nan 8.270 nan 0.000 0.430 111 N N 0.979 119.682 118.700 0.005 0.000 2.069 111 N HA -0.196 4.565 4.740 0.035 0.000 0.191 111 N C 1.824 177.336 175.510 0.003 0.000 1.031 111 N CA 0.974 54.027 53.050 0.005 0.000 0.852 111 N CB -0.082 38.408 38.487 0.006 0.000 1.018 111 N HN 0.262 nan 8.380 nan 0.000 0.423 112 L N 1.191 122.416 121.223 0.003 0.000 2.017 112 L HA -0.184 4.177 4.340 0.035 0.000 0.208 112 L C 1.742 178.613 176.870 0.002 0.000 1.073 112 L CA 1.494 56.335 54.840 0.002 0.000 0.745 112 L CB -0.613 41.448 42.059 0.002 0.000 0.894 112 L HN 0.220 nan 8.230 nan 0.000 0.432 113 N N 0.207 118.908 118.700 0.002 0.000 2.120 113 N HA -0.185 4.575 4.740 0.035 0.000 0.188 113 N C 1.888 177.399 175.510 0.001 0.000 1.024 113 N CA 1.285 54.335 53.050 0.001 0.000 0.852 113 N CB -0.450 38.037 38.487 0.001 0.000 1.003 113 N HN 0.342 nan 8.380 nan 0.000 0.424 114 L N 1.295 122.519 121.223 0.002 0.000 2.046 114 L HA -0.184 4.177 4.340 0.035 0.000 0.208 114 L C 2.402 179.273 176.870 0.002 0.000 1.077 114 L CA 1.143 55.984 54.840 0.002 0.000 0.747 114 L CB -0.566 41.495 42.059 0.002 0.000 0.896 114 L HN 0.194 nan 8.230 nan 0.000 0.432 115 Q N 0.146 119.947 119.800 0.002 0.000 2.077 115 Q HA -0.243 4.118 4.340 0.035 0.000 0.206 115 Q C 2.350 178.351 176.000 0.001 0.000 0.989 115 Q CA 1.761 57.565 55.803 0.002 0.000 0.853 115 Q CB -0.324 28.415 28.738 0.002 0.000 0.907 115 Q HN 0.563 nan 8.270 nan 0.000 0.418 116 I N 0.671 121.242 120.570 0.001 0.000 2.252 116 I HA -0.260 3.930 4.170 0.035 0.000 0.245 116 I C 2.473 178.591 176.117 0.001 0.000 1.102 116 I CA 1.072 62.372 61.300 0.001 0.000 1.385 116 I CB -0.157 37.844 38.000 0.001 0.000 1.064 116 I HN 0.094 nan 8.210 nan 0.000 0.414 117 K N 1.692 122.093 120.400 0.001 0.000 2.097 117 K HA -0.129 4.212 4.320 0.035 0.000 0.206 117 K C 1.829 178.429 176.600 0.001 0.000 1.049 117 K CA 1.636 57.923 56.287 0.001 0.000 0.933 117 K CB -0.372 32.128 32.500 0.001 0.000 0.717 117 K HN 0.249 nan 8.250 nan 0.000 0.442 118 I N 0.284 120.854 120.570 0.001 0.000 2.179 118 I HA -0.287 3.904 4.170 0.035 0.000 0.242 118 I C 2.019 178.136 176.117 0.001 0.000 1.088 118 I CA 1.389 62.689 61.300 0.001 0.000 1.357 118 I CB -0.240 37.761 38.000 0.001 0.000 1.051 118 I HN 0.144 nan 8.210 nan 0.000 0.409 119 S N 0.087 115.788 115.700 0.001 0.000 2.356 119 S HA -0.236 4.255 4.470 0.035 0.000 0.223 119 S C 1.759 176.359 174.600 0.000 0.000 1.032 119 S CA 1.359 59.559 58.200 0.001 0.000 1.005 119 S CB -0.397 62.804 63.200 0.001 0.000 0.867 119 S HN 0.447 nan 8.310 nan 0.000 0.449 120 D N 1.389 121.789 120.400 0.000 0.000 2.126 120 D HA -0.134 4.527 4.640 0.035 0.000 0.190 120 D C 1.871 178.171 176.300 0.000 0.000 1.001 120 D CA 1.183 55.184 54.000 0.000 0.000 0.841 120 D CB -0.209 40.591 40.800 0.000 0.000 0.949 120 D HN 0.302 nan 8.370 nan 0.000 0.446 121 L N 0.478 121.701 121.223 0.000 0.000 2.072 121 L HA -0.120 4.241 4.340 0.035 0.000 0.205 121 L C 2.495 179.366 176.870 0.000 0.000 1.079 121 L CA 0.886 55.726 54.840 0.000 0.000 0.752 121 L CB -0.414 41.645 42.059 0.000 0.000 0.906 121 L HN 0.018 nan 8.230 nan 0.000 0.436 122 E N 0.217 120.417 120.200 0.000 0.000 2.097 122 E HA -0.304 4.067 4.350 0.035 0.000 0.196 122 E C 2.064 178.664 176.600 0.000 0.000 1.000 122 E CA 1.526 57.926 56.400 0.000 0.000 0.804 122 E CB -0.032 29.668 29.700 0.000 0.000 0.740 122 E HN 0.176 nan 8.360 nan 0.000 0.454 123 K N 1.622 122.023 120.400 0.000 0.000 2.002 123 K HA -0.155 4.186 4.320 0.035 0.000 0.209 123 K C 1.741 178.341 176.600 0.000 0.000 1.048 123 K CA 1.605 57.892 56.287 0.000 0.000 0.930 123 K CB -0.077 32.423 32.500 0.000 0.000 0.714 123 K HN -0.072 nan 8.250 nan 0.000 0.438 124 K N 0.269 120.669 120.400 0.000 0.000 2.059 124 K HA -0.199 4.141 4.320 0.035 0.000 0.212 124 K C 2.183 178.783 176.600 0.000 0.000 1.050 124 K CA 1.877 58.164 56.287 0.000 0.000 0.927 124 K CB -0.390 32.110 32.500 0.000 0.000 0.714 124 K HN 0.183 nan 8.250 nan 0.000 0.447 125 L N 0.532 121.755 121.223 0.000 0.000 2.017 125 L HA -0.215 4.146 4.340 0.035 0.000 0.208 125 L C 2.677 179.547 176.870 0.000 0.000 1.073 125 L CA 1.326 56.166 54.840 0.000 0.000 0.745 125 L CB -0.334 41.725 42.059 0.000 0.000 0.894 125 L HN 0.235 nan 8.230 nan 0.000 0.432 126 S N -0.452 115.248 115.700 0.000 0.000 2.368 126 S HA -0.207 4.284 4.470 0.035 0.000 0.225 126 S C 1.369 175.969 174.600 0.000 0.000 1.030 126 S CA 1.651 59.852 58.200 0.000 0.000 0.999 126 S CB -0.289 62.911 63.200 0.000 0.000 0.844 126 S HN 0.456 nan 8.310 nan 0.000 0.459 127 D N 0.539 120.939 120.400 0.000 0.000 2.352 127 D HA 0.303 4.964 4.640 0.035 0.000 0.232 127 D C 1.130 177.430 176.300 0.000 0.000 1.055 127 D CA 0.762 54.762 54.000 0.000 0.000 0.891 127 D CB 0.302 41.102 40.800 0.000 0.000 0.897 127 D HN 0.504 nan 8.370 nan 0.000 0.529 128 A N -0.371 122.449 122.820 0.000 0.000 2.141 128 A HA 0.080 4.420 4.320 0.035 0.000 0.196 128 A C 1.613 179.197 177.584 0.000 0.000 1.502 128 A CA -0.259 51.779 52.037 0.000 0.000 1.075 128 A CB -0.261 18.739 19.000 0.000 0.000 1.217 128 A HN 0.066 nan 8.150 nan 0.000 0.477 129 N N 0.266 118.966 118.700 0.000 0.000 2.609 129 N HA -0.004 4.757 4.740 0.035 0.000 0.190 129 N C -0.490 175.020 175.510 0.000 0.000 1.157 129 N CA 0.665 53.715 53.050 0.000 0.000 0.918 129 N CB 0.063 38.550 38.487 0.000 0.000 0.978 129 N HN 0.226 nan 8.380 nan 0.000 0.448 130 S N -0.179 115.521 115.700 0.000 0.000 2.293 130 S HA 0.249 4.740 4.470 0.035 0.000 0.154 130 S C -0.947 173.653 174.600 0.000 0.000 1.602 130 S CA -0.675 57.526 58.200 0.000 0.000 1.260 130 S CB 1.538 64.738 63.200 0.000 0.000 1.270 130 S HN 0.025 nan 8.310 nan 0.000 0.416 131 T N 0.000 114.554 114.554 0.000 0.000 0.000 131 T HA 0.000 4.371 4.350 0.035 0.000 0.000 131 T CA 0.000 62.100 62.100 0.000 0.000 0.000 131 T CB 0.000 68.868 68.868 0.000 0.000 0.000 131 T HN 0.000 nan 8.240 nan 0.000 0.000