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 1k44_1_E DATA FIRST_RESID 2 DATA SEQUENCE TERTLVLIKP DGIERQLIGE IISRIERKGL TIAALQLRTV SAELASQHYA DATA SEQUENCE EHEGKPFFGS LLEFITSGPV VAAIVEGTRA IAAVRQLAGG TDPVQAAAPG DATA SEQUENCE TIRGDFALET QFNLVHGSDS AESAQREIAL WFPGA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.696 174.700 -0.007 0.000 1.109 2 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 3 E N 1.796 121.992 120.200 -0.007 0.000 2.330 3 E HA 0.816 5.177 4.350 0.019 0.000 0.256 3 E C -0.184 176.410 176.600 -0.011 0.000 1.146 3 E CA -1.148 55.249 56.400 -0.006 0.000 0.945 3 E CB 1.676 31.374 29.700 -0.003 0.000 1.182 3 E HN 0.217 nan 8.360 nan 0.000 0.480 4 R N -0.649 119.847 120.500 -0.007 0.000 2.744 4 R HA 0.532 4.883 4.340 0.019 0.000 0.279 4 R C -1.153 175.144 176.300 -0.005 0.000 0.977 4 R CA -0.489 55.603 56.100 -0.014 0.000 0.906 4 R CB 2.526 32.818 30.300 -0.014 0.000 1.197 4 R HN 0.574 nan 8.270 nan 0.000 0.463 5 T N 1.172 115.718 114.554 -0.013 0.000 2.864 5 T HA 0.516 4.877 4.350 0.019 0.000 0.299 5 T C -1.840 172.854 174.700 -0.009 0.000 1.166 5 T CA -0.643 61.452 62.100 -0.008 0.000 1.007 5 T CB 1.287 70.138 68.868 -0.029 0.000 1.219 5 T HN 0.316 nan 8.240 nan 0.000 0.506 6 L N 3.603 124.829 121.223 0.004 0.000 2.309 6 L HA 0.842 5.193 4.340 0.019 0.000 0.282 6 L C -1.183 175.648 176.870 -0.066 0.000 1.036 6 L CA -0.260 54.584 54.840 0.006 0.000 0.806 6 L CB 1.381 43.475 42.059 0.059 0.000 1.220 6 L HN 0.469 nan 8.230 nan 0.000 0.429 7 V N 6.225 126.094 119.914 -0.075 0.000 2.588 7 V HA 0.496 4.627 4.120 0.019 0.000 0.304 7 V C -0.379 175.639 176.094 -0.126 0.000 1.042 7 V CA -0.572 61.671 62.300 -0.095 0.000 0.877 7 V CB 1.803 33.585 31.823 -0.068 0.000 0.996 7 V HN 0.606 nan 8.190 nan 0.000 0.425 8 L N 5.423 126.586 121.223 -0.100 0.000 2.362 8 L HA 0.616 4.967 4.340 0.019 0.000 0.275 8 L C -0.816 176.017 176.870 -0.062 0.000 0.998 8 L CA -0.526 54.211 54.840 -0.172 0.000 0.820 8 L CB 2.237 44.145 42.059 -0.252 0.000 1.270 8 L HN 0.506 nan 8.230 nan 0.000 0.415 9 I N 3.750 124.276 120.570 -0.074 0.000 2.306 9 I HA 0.231 4.412 4.170 0.019 0.000 0.288 9 I C 0.153 176.251 176.117 -0.031 0.000 1.036 9 I CA -0.586 60.699 61.300 -0.026 0.000 1.221 9 I CB 1.059 39.040 38.000 -0.031 0.000 1.385 9 I HN 0.541 nan 8.210 nan 0.000 0.472 10 K N 6.830 127.239 120.400 0.014 0.000 2.187 10 K HA 0.133 4.465 4.320 0.019 0.000 0.247 10 K C -1.584 174.992 176.600 -0.040 0.000 1.019 10 K CA -1.146 55.135 56.287 -0.009 0.000 0.893 10 K CB 0.146 32.720 32.500 0.123 0.000 1.025 10 K HN 0.210 nan 8.250 nan 0.000 0.500 11 P HA -0.259 nan 4.420 nan 0.000 0.217 11 P C 0.593 177.906 177.300 0.022 0.000 1.151 11 P CA 1.584 64.597 63.100 -0.146 0.000 0.849 11 P CB 0.029 31.506 31.700 -0.372 0.000 0.787 12 D N -1.138 119.387 120.400 0.208 0.000 2.178 12 D HA -0.098 4.554 4.640 0.019 0.000 0.202 12 D C 2.161 178.515 176.300 0.091 0.000 0.974 12 D CA 1.652 55.778 54.000 0.210 0.000 0.841 12 D CB -1.482 39.547 40.800 0.381 0.000 0.953 12 D HN 0.170 nan 8.370 nan 0.000 0.478 13 G N 0.936 109.786 108.800 0.084 0.000 2.408 13 G HA2 -0.111 3.860 3.960 0.019 0.000 0.217 13 G HA3 -0.111 3.860 3.960 0.019 0.000 0.217 13 G C 1.913 176.798 174.900 -0.025 0.000 1.150 13 G CA 0.480 45.591 45.100 0.018 0.000 0.776 13 G HN 0.314 nan 8.290 nan 0.000 0.542 14 I N 0.192 120.751 120.570 -0.018 0.000 2.286 14 I HA -0.073 4.109 4.170 0.019 0.000 0.245 14 I C 2.596 178.693 176.117 -0.033 0.000 1.104 14 I CA 1.118 62.398 61.300 -0.032 0.000 1.397 14 I CB -0.207 37.774 38.000 -0.032 0.000 1.072 14 I HN 0.254 nan 8.210 nan 0.000 0.417 15 E N 1.401 121.587 120.200 -0.023 0.000 2.204 15 E HA -0.193 4.169 4.350 0.019 0.000 0.195 15 E C 1.919 178.497 176.600 -0.038 0.000 0.990 15 E CA 0.962 57.345 56.400 -0.027 0.000 0.821 15 E CB 0.154 29.841 29.700 -0.022 0.000 0.750 15 E HN 0.390 nan 8.360 nan 0.000 0.477 16 R N 0.006 120.479 120.500 -0.044 0.000 2.334 16 R HA 0.073 4.424 4.340 0.019 0.000 0.220 16 R C -0.168 176.081 176.300 -0.084 0.000 0.917 16 R CA 0.211 56.275 56.100 -0.060 0.000 1.073 16 R CB 0.221 30.485 30.300 -0.059 0.000 1.056 16 R HN 0.176 nan 8.270 nan 0.000 0.506 17 Q N 0.129 119.883 119.800 -0.076 0.000 2.460 17 Q HA -0.170 4.182 4.340 0.019 0.000 0.311 17 Q C -0.170 175.754 176.000 -0.128 0.000 1.396 17 Q CA 0.368 56.121 55.803 -0.082 0.000 0.838 17 Q CB -1.552 27.147 28.738 -0.065 0.000 1.140 17 Q HN 0.399 nan 8.270 nan 0.000 0.415 18 L N -0.789 120.343 121.223 -0.152 0.000 3.014 18 L HA 0.245 4.597 4.340 0.019 0.000 0.263 18 L C 1.552 178.334 176.870 -0.147 0.000 1.207 18 L CA -0.267 54.437 54.840 -0.227 0.000 1.017 18 L CB 0.133 41.978 42.059 -0.355 0.000 1.360 18 L HN 0.386 nan 8.230 nan 0.000 0.560 19 I N 0.532 121.046 120.570 -0.093 0.000 2.099 19 I HA -0.225 3.956 4.170 0.019 0.000 0.239 19 I C 2.585 178.670 176.117 -0.054 0.000 1.066 19 I CA 1.940 63.203 61.300 -0.062 0.000 1.324 19 I CB -0.572 37.402 38.000 -0.044 0.000 1.037 19 I HN 0.374 nan 8.210 nan 0.000 0.401 20 G N 0.188 108.957 108.800 -0.052 0.000 2.418 20 G HA2 -0.317 3.654 3.960 0.019 0.000 0.217 20 G HA3 -0.317 3.654 3.960 0.019 0.000 0.217 20 G C 1.500 176.380 174.900 -0.035 0.000 1.158 20 G CA 1.084 46.162 45.100 -0.037 0.000 0.771 20 G HN 0.368 nan 8.290 nan 0.000 0.545 21 E N 0.786 120.949 120.200 -0.061 0.000 2.038 21 E HA -0.124 4.237 4.350 0.019 0.000 0.195 21 E C 2.423 179.018 176.600 -0.008 0.000 1.000 21 E CA 1.116 57.490 56.400 -0.043 0.000 0.803 21 E CB -0.447 29.166 29.700 -0.144 0.000 0.750 21 E HN 0.499 nan 8.360 nan 0.000 0.448 22 I N 0.145 120.693 120.570 -0.037 0.000 2.226 22 I HA -0.255 3.926 4.170 0.019 0.000 0.245 22 I C 2.357 178.476 176.117 0.003 0.000 1.100 22 I CA 1.085 62.385 61.300 -0.000 0.000 1.374 22 I CB -0.263 37.726 38.000 -0.018 0.000 1.057 22 I HN 0.188 nan 8.210 nan 0.000 0.413 23 I N -0.161 120.403 120.570 -0.010 0.000 2.252 23 I HA -0.250 3.932 4.170 0.019 0.000 0.245 23 I C 2.643 178.758 176.117 -0.002 0.000 1.102 23 I CA 1.037 62.332 61.300 -0.009 0.000 1.385 23 I CB -0.268 37.723 38.000 -0.015 0.000 1.064 23 I HN 0.125 nan 8.210 nan 0.000 0.414 24 S N 0.591 116.293 115.700 0.003 0.000 2.365 24 S HA -0.196 4.286 4.470 0.019 0.000 0.225 24 S C 2.052 176.662 174.600 0.017 0.000 1.039 24 S CA 1.359 59.565 58.200 0.010 0.000 1.033 24 S CB -0.276 62.933 63.200 0.016 0.000 0.887 24 S HN 0.373 nan 8.310 nan 0.000 0.447 25 R N 0.404 120.921 120.500 0.029 0.000 2.096 25 R HA -0.011 4.341 4.340 0.019 0.000 0.235 25 R C 2.168 178.478 176.300 0.017 0.000 1.127 25 R CA 1.260 57.380 56.100 0.033 0.000 0.968 25 R CB -0.515 29.818 30.300 0.055 0.000 0.861 25 R HN 0.434 nan 8.270 nan 0.000 0.440 26 I N 0.713 121.289 120.570 0.009 0.000 2.286 26 I HA -0.210 3.972 4.170 0.019 0.000 0.245 26 I C 2.100 178.214 176.117 -0.004 0.000 1.104 26 I CA 1.321 62.620 61.300 -0.001 0.000 1.397 26 I CB -0.222 37.772 38.000 -0.010 0.000 1.072 26 I HN 0.186 nan 8.210 nan 0.000 0.417 27 E N 0.989 121.187 120.200 -0.004 0.000 2.051 27 E HA -0.241 4.120 4.350 0.019 0.000 0.192 27 E C 2.194 178.792 176.600 -0.002 0.000 0.991 27 E CA 1.243 57.640 56.400 -0.005 0.000 0.799 27 E CB -0.144 29.553 29.700 -0.005 0.000 0.748 27 E HN 0.520 nan 8.360 nan 0.000 0.449 28 R N 1.055 121.556 120.500 0.003 0.000 2.235 28 R HA -0.045 4.307 4.340 0.019 0.000 0.213 28 R C 1.912 178.213 176.300 0.002 0.000 1.059 28 R CA 1.144 57.246 56.100 0.004 0.000 0.997 28 R CB -0.088 30.217 30.300 0.008 0.000 0.884 28 R HN -0.118 nan 8.270 nan 0.000 0.462 29 K N 0.620 121.021 120.400 0.001 0.000 2.432 29 K HA 0.036 4.368 4.320 0.019 0.000 0.196 29 K C 0.970 177.567 176.600 -0.004 0.000 1.038 29 K CA 1.190 57.477 56.287 -0.001 0.000 0.986 29 K CB 0.036 32.535 32.500 -0.001 0.000 0.782 29 K HN 0.459 nan 8.250 nan 0.000 0.485 30 G N -0.423 108.374 108.800 -0.005 0.000 2.179 30 G HA2 -0.201 3.770 3.960 0.019 0.000 0.220 30 G HA3 -0.201 3.770 3.960 0.019 0.000 0.220 30 G C -0.172 174.722 174.900 -0.010 0.000 0.990 30 G CA 0.158 45.254 45.100 -0.007 0.000 0.646 30 G HN 0.178 nan 8.290 nan 0.000 0.517 31 L N 1.384 122.599 121.223 -0.012 0.000 2.421 31 L HA 0.711 5.063 4.340 0.019 0.000 0.263 31 L C 1.136 177.993 176.870 -0.021 0.000 1.122 31 L CA -0.052 54.778 54.840 -0.017 0.000 0.804 31 L CB 1.412 43.460 42.059 -0.019 0.000 1.150 31 L HN 0.352 nan 8.230 nan 0.000 0.457 32 T N -1.287 113.251 114.554 -0.027 0.000 2.885 32 T HA 0.599 4.961 4.350 0.019 0.000 0.285 32 T C -0.472 174.202 174.700 -0.043 0.000 1.019 32 T CA -0.720 61.362 62.100 -0.031 0.000 1.010 32 T CB 1.469 70.319 68.868 -0.030 0.000 1.022 32 T HN 0.173 nan 8.240 nan 0.000 0.466 33 I N 3.242 123.785 120.570 -0.045 0.000 2.308 33 I HA 0.419 4.601 4.170 0.019 0.000 0.293 33 I C 1.320 177.390 176.117 -0.078 0.000 1.078 33 I CA -0.360 60.904 61.300 -0.061 0.000 1.292 33 I CB 0.649 38.620 38.000 -0.047 0.000 1.423 33 I HN 0.984 nan 8.210 nan 0.000 0.493 34 A N 5.133 127.887 122.820 -0.110 0.000 2.030 34 A HA 0.679 5.011 4.320 0.019 0.000 0.215 34 A C 1.018 178.490 177.584 -0.185 0.000 1.164 34 A CA 0.915 52.875 52.037 -0.129 0.000 0.697 34 A CB 0.079 18.999 19.000 -0.133 0.000 0.827 34 A HN 0.665 nan 8.150 nan 0.000 0.457 35 A N -0.997 121.668 122.820 -0.259 0.000 2.520 35 A HA 0.663 4.994 4.320 0.019 0.000 0.298 35 A C -1.578 175.888 177.584 -0.197 0.000 1.051 35 A CA -0.362 51.468 52.037 -0.344 0.000 0.690 35 A CB 1.234 19.699 19.000 -0.892 0.000 1.281 35 A HN 0.854 nan 8.150 nan 0.000 0.402 36 L N 1.011 122.215 121.223 -0.032 0.000 2.505 36 L HA 0.738 5.090 4.340 0.019 0.000 0.266 36 L C -0.861 176.092 176.870 0.138 0.000 0.954 36 L CA 0.198 55.075 54.840 0.062 0.000 0.852 36 L CB 2.030 44.098 42.059 0.014 0.000 1.282 36 L HN 0.893 nan 8.230 nan 0.000 0.403 37 Q N 3.701 123.609 119.800 0.180 0.000 2.327 37 Q HA 0.470 4.821 4.340 0.019 0.000 0.265 37 Q C -2.125 173.926 176.000 0.085 0.000 0.993 37 Q CA -0.755 55.135 55.803 0.145 0.000 0.885 37 Q CB 2.304 31.171 28.738 0.214 0.000 1.379 37 Q HN 0.723 nan 8.270 nan 0.000 0.408 38 L N 4.321 125.575 121.223 0.051 0.000 2.292 38 L HA 0.678 5.029 4.340 0.019 0.000 0.284 38 L C -1.178 175.709 176.870 0.028 0.000 1.065 38 L CA 0.464 55.320 54.840 0.027 0.000 0.806 38 L CB 0.798 42.865 42.059 0.013 0.000 1.175 38 L HN 0.764 nan 8.230 nan 0.000 0.431 39 R N 0.997 121.512 120.500 0.026 0.000 2.712 39 R HA 0.674 5.025 4.340 0.019 0.000 0.272 39 R C -1.087 175.224 176.300 0.019 0.000 1.032 39 R CA -0.419 55.694 56.100 0.022 0.000 0.874 39 R CB 0.281 30.598 30.300 0.028 0.000 1.256 39 R HN 0.519 nan 8.270 nan 0.000 0.468 40 T N -1.180 113.374 114.554 -0.000 0.000 2.899 40 T HA 0.608 4.970 4.350 0.019 0.000 0.284 40 T C -0.020 174.667 174.700 -0.022 0.000 1.004 40 T CA -0.823 61.270 62.100 -0.013 0.000 1.043 40 T CB 1.392 70.246 68.868 -0.023 0.000 1.013 40 T HN 0.319 nan 8.240 nan 0.000 0.518 41 V N 2.761 122.655 119.914 -0.032 0.000 2.370 41 V HA 0.494 4.625 4.120 0.019 0.000 0.283 41 V C 0.727 176.768 176.094 -0.088 0.000 1.023 41 V CA -0.873 61.382 62.300 -0.075 0.000 0.857 41 V CB 1.158 32.964 31.823 -0.029 0.000 0.985 41 V HN 1.205 nan 8.190 nan 0.000 0.443 42 S N 4.276 119.899 115.700 -0.128 0.000 2.601 42 S HA 0.525 5.007 4.470 0.019 0.000 0.271 42 S C 1.379 175.926 174.600 -0.087 0.000 1.305 42 S CA 0.088 58.230 58.200 -0.097 0.000 1.022 42 S CB 1.703 64.838 63.200 -0.107 0.000 0.940 42 S HN 1.062 nan 8.310 nan 0.000 0.525 43 A N 1.195 123.984 122.820 -0.052 0.000 1.978 43 A HA -0.133 4.198 4.320 0.019 0.000 0.220 43 A C 2.125 179.692 177.584 -0.028 0.000 1.170 43 A CA 1.803 53.822 52.037 -0.030 0.000 0.636 43 A CB -1.144 17.849 19.000 -0.013 0.000 0.810 43 A HN 1.039 nan 8.150 nan 0.000 0.448 44 E N -0.521 119.650 120.200 -0.047 0.000 2.031 44 E HA -0.214 4.148 4.350 0.019 0.000 0.193 44 E C 1.927 178.480 176.600 -0.079 0.000 0.994 44 E CA 1.460 57.832 56.400 -0.047 0.000 0.800 44 E CB -0.269 29.395 29.700 -0.061 0.000 0.752 44 E HN 0.425 nan 8.360 nan 0.000 0.447 45 L N 1.050 122.175 121.223 -0.163 0.000 2.046 45 L HA -0.105 4.247 4.340 0.019 0.000 0.208 45 L C 2.361 179.108 176.870 -0.206 0.000 1.077 45 L CA 2.209 56.874 54.840 -0.291 0.000 0.747 45 L CB -0.760 40.992 42.059 -0.511 0.000 0.896 45 L HN 0.248 nan 8.230 nan 0.000 0.432 46 A N -1.390 121.362 122.820 -0.112 0.000 1.883 46 A HA -0.229 4.103 4.320 0.019 0.000 0.217 46 A C 2.381 180.053 177.584 0.146 0.000 1.186 46 A CA 2.191 54.250 52.037 0.036 0.000 0.624 46 A CB -1.060 17.970 19.000 0.050 0.000 0.822 46 A HN 0.539 nan 8.150 nan 0.000 0.444 47 S N -0.049 115.717 115.700 0.109 0.000 2.382 47 S HA -0.211 4.271 4.470 0.019 0.000 0.228 47 S C 2.058 176.794 174.600 0.227 0.000 1.027 47 S CA 1.649 59.987 58.200 0.230 0.000 0.991 47 S CB -0.346 62.970 63.200 0.193 0.000 0.823 47 S HN 0.761 nan 8.310 nan 0.000 0.469 48 Q N 0.010 119.870 119.800 0.101 0.000 2.137 48 Q HA -0.054 4.298 4.340 0.019 0.000 0.198 48 Q C 2.074 178.123 176.000 0.081 0.000 0.960 48 Q CA 0.965 56.806 55.803 0.064 0.000 0.847 48 Q CB -0.336 28.393 28.738 -0.016 0.000 0.915 48 Q HN 0.649 nan 8.270 nan 0.000 0.448 49 H N -0.238 118.808 119.070 -0.040 0.000 2.389 49 H HA -0.106 4.461 4.556 0.019 0.000 0.299 49 H C 0.357 175.640 175.328 -0.076 0.000 1.081 49 H CA 1.102 57.104 56.048 -0.077 0.000 1.345 49 H CB 0.337 30.013 29.762 -0.144 0.000 1.393 49 H HN 0.239 nan 8.280 nan 0.000 0.520 50 Y N 0.287 120.707 120.300 0.200 0.000 2.683 50 Y HA 0.314 4.880 4.550 0.026 0.000 0.297 50 Y C 1.871 177.975 175.900 0.341 0.000 1.147 50 Y CA 0.156 58.422 58.100 0.277 0.000 1.274 50 Y CB -0.172 38.487 38.460 0.331 0.000 1.143 50 Y HN 0.256 nan 8.280 nan 0.000 0.527 51 A N 0.837 123.820 122.820 0.271 0.000 1.884 51 A HA -0.304 4.028 4.320 0.019 0.000 0.219 51 A C 2.085 179.679 177.584 0.016 0.000 1.197 51 A CA 2.204 54.328 52.037 0.146 0.000 0.637 51 A CB -0.616 18.413 19.000 0.050 0.000 0.827 51 A HN 0.659 nan 8.150 nan 0.000 0.450 52 E N -1.180 118.964 120.200 -0.093 0.000 2.501 52 E HA -0.206 4.155 4.350 0.019 0.000 0.203 52 E C 0.475 176.844 176.600 -0.385 0.000 1.072 52 E CA 1.219 57.466 56.400 -0.255 0.000 0.885 52 E CB -0.412 29.095 29.700 -0.321 0.000 0.813 52 E HN 0.802 nan 8.360 nan 0.000 0.556 53 H N -0.527 118.613 119.070 0.117 0.000 2.923 53 H HA 0.126 4.693 4.556 0.018 0.000 0.268 53 H C 1.174 176.318 175.328 -0.306 0.000 1.148 53 H CA 0.326 56.414 56.048 0.067 0.000 1.146 53 H CB 0.616 30.576 29.762 0.329 0.000 1.607 53 H HN 0.241 nan 8.280 nan 0.000 0.566 54 E N 1.887 121.757 120.200 -0.552 0.000 2.113 54 E HA -0.133 4.228 4.350 0.019 0.000 0.210 54 E C 1.394 177.491 176.600 -0.838 0.000 1.040 54 E CA 1.570 57.242 56.400 -1.213 0.000 0.847 54 E CB -0.304 29.044 29.700 -0.586 0.000 0.755 54 E HN 0.409 nan 8.360 nan 0.000 0.459 55 G N 0.468 109.019 108.800 -0.415 0.000 3.286 55 G HA2 0.382 4.353 3.960 0.019 0.000 0.303 55 G HA3 0.382 4.353 3.960 0.019 0.000 0.303 55 G C -0.905 173.858 174.900 -0.228 0.000 0.974 55 G CA -0.366 44.571 45.100 -0.273 0.000 1.635 55 G HN 0.027 nan 8.290 nan 0.000 0.535 56 K N 1.669 121.897 120.400 -0.287 0.000 2.557 56 K HA 0.272 4.604 4.320 0.019 0.000 0.261 56 K C -2.126 174.249 176.600 -0.375 0.000 0.932 56 K CA -1.626 54.432 56.287 -0.382 0.000 0.829 56 K CB 3.031 35.094 32.500 -0.728 0.000 1.358 56 K HN -0.139 nan 8.250 nan 0.000 0.430 57 P HA -0.188 nan 4.420 nan 0.000 0.217 57 P C 0.627 177.892 177.300 -0.057 0.000 1.151 57 P CA 1.324 64.369 63.100 -0.093 0.000 0.849 57 P CB 0.051 31.761 31.700 0.016 0.000 0.787 58 F N -4.041 115.920 119.950 0.018 0.000 2.776 58 F HA 0.279 4.804 4.527 -0.003 0.000 0.300 58 F C 1.810 177.602 175.800 -0.015 0.000 1.116 58 F CA -0.646 57.337 58.000 -0.029 0.000 1.375 58 F CB -1.497 37.447 39.000 -0.094 0.000 1.109 58 F HN -0.206 nan 8.300 nan 0.000 0.585 59 F N 2.346 122.028 119.950 -0.448 0.000 2.154 59 F HA -0.031 4.503 4.527 0.011 0.000 0.301 59 F C 2.280 178.031 175.800 -0.081 0.000 1.087 59 F CA 1.809 59.664 58.000 -0.241 0.000 1.274 59 F CB -0.553 38.307 39.000 -0.234 0.000 1.009 59 F HN 0.103 nan 8.300 nan 0.000 0.485 60 G N -1.339 107.473 108.800 0.019 0.000 2.448 60 G HA2 -0.165 3.807 3.960 0.019 0.000 0.218 60 G HA3 -0.165 3.807 3.960 0.019 0.000 0.218 60 G C 1.700 176.563 174.900 -0.062 0.000 1.135 60 G CA 0.821 45.903 45.100 -0.030 0.000 0.784 60 G HN 0.423 nan 8.290 nan 0.000 0.543 61 S N 0.126 115.811 115.700 -0.025 0.000 2.395 61 S HA 0.024 4.506 4.470 0.019 0.000 0.225 61 S C 2.138 176.721 174.600 -0.028 0.000 1.027 61 S CA 0.257 58.453 58.200 -0.006 0.000 0.965 61 S CB -0.139 63.068 63.200 0.011 0.000 0.812 61 S HN 0.173 nan 8.310 nan 0.000 0.482 62 L N 1.912 123.066 121.223 -0.114 0.000 2.042 62 L HA -0.016 4.336 4.340 0.019 0.000 0.210 62 L C 2.044 178.793 176.870 -0.202 0.000 1.076 62 L CA 1.566 56.254 54.840 -0.254 0.000 0.749 62 L CB -0.692 41.026 42.059 -0.568 0.000 0.893 62 L HN 0.303 nan 8.230 nan 0.000 0.432 63 L N -1.272 119.782 121.223 -0.281 0.000 2.056 63 L HA -0.209 4.143 4.340 0.019 0.000 0.207 63 L C 2.459 179.313 176.870 -0.026 0.000 1.078 63 L CA 1.395 56.138 54.840 -0.162 0.000 0.749 63 L CB -0.491 41.397 42.059 -0.284 0.000 0.901 63 L HN 0.357 nan 8.230 nan 0.000 0.433 64 E N 0.034 120.233 120.200 -0.003 0.000 2.150 64 E HA -0.243 4.119 4.350 0.019 0.000 0.193 64 E C 2.094 178.780 176.600 0.144 0.000 0.985 64 E CA 0.986 57.421 56.400 0.058 0.000 0.814 64 E CB -0.037 29.698 29.700 0.058 0.000 0.752 64 E HN 0.429 nan 8.360 nan 0.000 0.466 65 F N 0.105 120.062 119.950 0.011 0.000 2.118 65 F HA -0.090 4.450 4.527 0.021 0.000 0.293 65 F C 1.998 177.848 175.800 0.083 0.000 1.102 65 F CA 0.614 58.651 58.000 0.061 0.000 1.247 65 F CB -0.042 38.996 39.000 0.063 0.000 1.017 65 F HN 0.055 nan 8.300 nan 0.000 0.475 66 I N 0.421 120.963 120.570 -0.046 0.000 2.953 66 I HA -0.208 3.974 4.170 0.019 0.000 0.271 66 I C 1.456 177.521 176.117 -0.086 0.000 1.286 66 I CA 1.614 62.853 61.300 -0.102 0.000 1.449 66 I CB -0.652 37.464 38.000 0.193 0.000 1.086 66 I HN 0.175 nan 8.210 nan 0.000 0.483 67 T N -1.639 112.880 114.554 -0.058 0.000 3.010 67 T HA 0.053 4.415 4.350 0.019 0.000 0.257 67 T C 1.805 176.481 174.700 -0.040 0.000 1.020 67 T CA 0.736 62.812 62.100 -0.039 0.000 0.938 67 T CB 0.040 68.900 68.868 -0.013 0.000 1.049 67 T HN 0.505 nan 8.240 nan 0.000 0.522 68 S N 0.661 116.335 115.700 -0.045 0.000 2.447 68 S HA 0.245 4.727 4.470 0.019 0.000 0.233 68 S C 1.156 175.736 174.600 -0.033 0.000 1.006 68 S CA 0.539 58.736 58.200 -0.006 0.000 0.957 68 S CB -0.010 63.234 63.200 0.074 0.000 0.773 68 S HN 0.532 nan 8.310 nan 0.000 0.507 69 G N 0.856 109.605 108.800 -0.084 0.000 2.687 69 G HA2 0.602 4.574 3.960 0.019 0.000 0.291 69 G HA3 0.602 4.574 3.960 0.019 0.000 0.291 69 G C -3.393 171.462 174.900 -0.075 0.000 1.420 69 G CA -1.361 43.698 45.100 -0.068 0.000 0.796 69 G HN 0.128 nan 8.290 nan 0.000 0.485 70 P HA 0.481 nan 4.420 nan 0.000 0.274 70 P C -0.241 177.029 177.300 -0.050 0.000 1.246 70 P CA -0.216 62.861 63.100 -0.038 0.000 0.795 70 P CB 1.729 33.414 31.700 -0.025 0.000 1.006 71 V N -1.629 118.267 119.914 -0.029 0.000 3.102 71 V HA 0.629 4.761 4.120 0.019 0.000 0.312 71 V C -0.830 175.243 176.094 -0.033 0.000 1.135 71 V CA -1.013 61.260 62.300 -0.045 0.000 1.022 71 V CB 1.934 33.726 31.823 -0.052 0.000 1.056 71 V HN 0.238 nan 8.190 nan 0.000 0.436 72 V N 2.111 121.991 119.914 -0.056 0.000 2.384 72 V HA 0.858 4.989 4.120 0.019 0.000 0.287 72 V C 0.529 176.572 176.094 -0.084 0.000 1.020 72 V CA 0.254 62.531 62.300 -0.038 0.000 0.850 72 V CB 1.122 32.929 31.823 -0.026 0.000 0.987 72 V HN 1.425 nan 8.190 nan 0.000 0.436 73 A N 4.242 127.034 122.820 -0.047 0.000 2.340 73 A HA 1.016 5.348 4.320 0.019 0.000 0.331 73 A C -0.171 177.522 177.584 0.180 0.000 1.140 73 A CA -0.156 51.830 52.037 -0.085 0.000 0.801 73 A CB 1.602 20.483 19.000 -0.199 0.000 1.234 73 A HN 1.476 nan 8.150 nan 0.000 0.469 74 A N 1.363 124.276 122.820 0.155 0.000 2.594 74 A HA 0.693 5.024 4.320 0.019 0.000 0.295 74 A C -1.188 176.384 177.584 -0.020 0.000 1.071 74 A CA -0.388 51.695 52.037 0.077 0.000 0.685 74 A CB 0.864 19.861 19.000 -0.005 0.000 1.285 74 A HN 0.738 nan 8.150 nan 0.000 0.405 75 I N 1.998 122.429 120.570 -0.231 0.000 2.328 75 I HA 0.358 4.539 4.170 0.019 0.000 0.287 75 I C -0.664 175.369 176.117 -0.139 0.000 1.012 75 I CA -0.748 60.423 61.300 -0.215 0.000 1.195 75 I CB 1.582 39.350 38.000 -0.387 0.000 1.350 75 I HN 0.329 nan 8.210 nan 0.000 0.464 76 V N 6.500 126.364 119.914 -0.083 0.000 2.439 76 V HA 0.336 4.468 4.120 0.019 0.000 0.282 76 V C 0.030 176.091 176.094 -0.055 0.000 1.039 76 V CA -0.427 61.835 62.300 -0.064 0.000 0.913 76 V CB 1.623 33.416 31.823 -0.049 0.000 0.983 76 V HN 0.717 nan 8.190 nan 0.000 0.460 77 E N 2.750 122.919 120.200 -0.051 0.000 2.266 77 E HA 0.751 5.112 4.350 0.019 0.000 0.268 77 E C -0.248 176.334 176.600 -0.030 0.000 0.879 77 E CA -0.114 56.261 56.400 -0.040 0.000 0.762 77 E CB 2.294 31.965 29.700 -0.047 0.000 1.199 77 E HN 0.954 nan 8.360 nan 0.000 0.422 78 G N 1.215 110.001 108.800 -0.023 0.000 2.368 78 G HA2 0.009 3.980 3.960 0.019 0.000 0.302 78 G HA3 0.009 3.980 3.960 0.019 0.000 0.302 78 G C -0.992 173.900 174.900 -0.014 0.000 1.329 78 G CA -0.730 44.360 45.100 -0.018 0.000 0.935 78 G HN 0.430 nan 8.290 nan 0.000 0.590 79 T N 0.734 115.282 114.554 -0.011 0.000 2.871 79 T HA 0.347 4.709 4.350 0.019 0.000 0.296 79 T C 1.197 175.892 174.700 -0.008 0.000 0.998 79 T CA 1.067 63.163 62.100 -0.008 0.000 1.162 79 T CB 0.359 69.223 68.868 -0.007 0.000 0.947 79 T HN 0.966 nan 8.240 nan 0.000 0.536 80 R N 0.882 121.378 120.500 -0.007 0.000 3.741 80 R HA -0.284 4.067 4.340 0.019 0.000 0.292 80 R C 1.629 177.923 176.300 -0.009 0.000 1.176 80 R CA 0.650 56.746 56.100 -0.006 0.000 0.794 80 R CB -1.811 28.486 30.300 -0.005 0.000 1.213 80 R HN 0.854 nan 8.270 nan 0.000 0.494 81 A N 0.335 123.148 122.820 -0.012 0.000 1.903 81 A HA -0.230 4.102 4.320 0.019 0.000 0.219 81 A C 1.909 179.482 177.584 -0.019 0.000 1.191 81 A CA 1.963 53.990 52.037 -0.017 0.000 0.638 81 A CB -0.365 18.623 19.000 -0.020 0.000 0.823 81 A HN 0.437 nan 8.150 nan 0.000 0.451 82 I N -0.508 120.052 120.570 -0.016 0.000 2.127 82 I HA -0.301 3.881 4.170 0.019 0.000 0.241 82 I C 2.970 179.076 176.117 -0.019 0.000 1.075 82 I CA 1.306 62.595 61.300 -0.018 0.000 1.334 82 I CB -0.415 37.580 38.000 -0.008 0.000 1.040 82 I HN 0.370 nan 8.210 nan 0.000 0.405 83 A N 0.525 123.338 122.820 -0.012 0.000 1.929 83 A HA -0.043 4.288 4.320 0.019 0.000 0.216 83 A C 2.523 180.100 177.584 -0.011 0.000 1.176 83 A CA 1.535 53.566 52.037 -0.009 0.000 0.628 83 A CB -0.726 18.272 19.000 -0.004 0.000 0.816 83 A HN 0.429 nan 8.150 nan 0.000 0.444 84 A N -0.468 122.345 122.820 -0.012 0.000 1.877 84 A HA -0.025 4.306 4.320 0.019 0.000 0.216 84 A C 2.203 179.779 177.584 -0.014 0.000 1.186 84 A CA 1.794 53.825 52.037 -0.011 0.000 0.620 84 A CB -0.962 18.032 19.000 -0.011 0.000 0.822 84 A HN 0.376 nan 8.150 nan 0.000 0.443 85 V N 0.323 120.224 119.914 -0.022 0.000 2.407 85 V HA -0.245 3.886 4.120 0.019 0.000 0.248 85 V C 2.693 178.770 176.094 -0.028 0.000 1.055 85 V CA 2.045 64.328 62.300 -0.028 0.000 1.049 85 V CB -0.793 31.001 31.823 -0.047 0.000 0.662 85 V HN 0.491 nan 8.190 nan 0.000 0.455 86 R N -0.361 120.122 120.500 -0.028 0.000 2.075 86 R HA -0.194 4.158 4.340 0.019 0.000 0.232 86 R C 2.335 178.630 176.300 -0.007 0.000 1.126 86 R CA 1.651 57.738 56.100 -0.021 0.000 0.963 86 R CB -0.478 29.812 30.300 -0.016 0.000 0.858 86 R HN 0.609 nan 8.270 nan 0.000 0.435 87 Q N 0.699 120.495 119.800 -0.006 0.000 2.061 87 Q HA -0.182 4.169 4.340 0.019 0.000 0.204 87 Q C 2.001 178.002 176.000 0.002 0.000 0.984 87 Q CA 1.344 57.146 55.803 -0.002 0.000 0.846 87 Q CB 0.031 28.768 28.738 -0.003 0.000 0.902 87 Q HN 0.114 nan 8.270 nan 0.000 0.421 88 L N 0.480 121.704 121.223 0.002 0.000 2.046 88 L HA -0.139 4.213 4.340 0.019 0.000 0.208 88 L C 2.380 179.262 176.870 0.022 0.000 1.077 88 L CA 2.070 56.917 54.840 0.011 0.000 0.747 88 L CB -1.151 40.914 42.059 0.010 0.000 0.896 88 L HN 0.308 nan 8.230 nan 0.000 0.432 89 A N -1.467 121.364 122.820 0.017 0.000 1.897 89 A HA 0.387 4.718 4.320 0.019 0.000 0.215 89 A C 1.324 178.928 177.584 0.033 0.000 1.181 89 A CA 1.078 53.133 52.037 0.031 0.000 0.620 89 A CB -0.846 18.164 19.000 0.018 0.000 0.821 89 A HN 0.571 nan 8.150 nan 0.000 0.443 90 G N -2.751 106.061 108.800 0.020 0.000 2.707 90 G HA2 0.373 4.345 3.960 0.019 0.000 0.686 90 G HA3 0.373 4.345 3.960 0.019 0.000 0.686 90 G C 0.366 175.278 174.900 0.020 0.000 1.315 90 G CA -0.357 44.753 45.100 0.017 0.000 0.832 90 G HN 1.418 nan 8.290 nan 0.000 0.573 91 G N -0.994 107.815 108.800 0.015 0.000 2.732 91 G HA2 0.492 4.464 3.960 0.019 0.000 0.244 91 G HA3 0.492 4.464 3.960 0.019 0.000 0.244 91 G C 1.399 176.311 174.900 0.021 0.000 1.226 91 G CA 1.032 46.142 45.100 0.017 0.000 0.860 91 G HN 1.449 nan 8.290 nan 0.000 0.583 92 T N -0.232 114.334 114.554 0.019 0.000 2.684 92 T HA -0.129 4.232 4.350 0.019 0.000 0.267 92 T C 1.076 175.774 174.700 -0.003 0.000 1.036 92 T CA 1.485 63.594 62.100 0.014 0.000 1.148 92 T CB -0.116 68.753 68.868 0.002 0.000 0.863 92 T HN 0.568 nan 8.240 nan 0.000 0.436 93 D N 2.285 122.678 120.400 -0.011 0.000 2.352 93 D HA 0.075 4.727 4.640 0.019 0.000 0.245 93 D C -1.516 174.782 176.300 -0.003 0.000 1.224 93 D CA -2.179 51.811 54.000 -0.018 0.000 0.879 93 D CB 1.584 42.370 40.800 -0.023 0.000 1.057 93 D HN 0.111 nan 8.370 nan 0.000 0.491 94 P HA -0.129 nan 4.420 nan 0.000 0.223 94 P C 1.224 178.527 177.300 0.005 0.000 1.144 94 P CA 0.549 63.659 63.100 0.016 0.000 0.783 94 P CB 0.679 32.401 31.700 0.037 0.000 0.771 95 V N -0.617 119.297 119.914 -0.001 0.000 3.048 95 V HA 0.055 4.187 4.120 0.019 0.000 0.241 95 V C 2.519 178.608 176.094 -0.008 0.000 1.129 95 V CA 1.097 63.394 62.300 -0.005 0.000 1.128 95 V CB -0.570 31.250 31.823 -0.004 0.000 0.849 95 V HN 0.040 nan 8.190 nan 0.000 0.475 96 Q N -0.460 119.334 119.800 -0.009 0.000 2.391 96 Q HA 0.291 4.643 4.340 0.019 0.000 0.211 96 Q C 1.911 177.907 176.000 -0.008 0.000 0.908 96 Q CA 0.985 56.782 55.803 -0.009 0.000 0.920 96 Q CB 0.505 29.237 28.738 -0.011 0.000 1.056 96 Q HN 0.604 nan 8.270 nan 0.000 0.523 97 A N 0.460 123.277 122.820 -0.006 0.000 2.074 97 A HA 0.482 4.814 4.320 0.019 0.000 0.200 97 A C 0.860 178.443 177.584 -0.002 0.000 1.335 97 A CA 0.188 52.223 52.037 -0.003 0.000 0.922 97 A CB 0.314 19.313 19.000 -0.001 0.000 0.972 97 A HN 0.201 nan 8.150 nan 0.000 0.475 98 A N 0.714 123.534 122.820 -0.001 0.000 2.366 98 A HA 0.652 4.983 4.320 0.019 0.000 0.272 98 A C 0.546 178.123 177.584 -0.011 0.000 1.135 98 A CA 0.244 52.281 52.037 -0.001 0.000 0.804 98 A CB -0.123 18.881 19.000 0.006 0.000 1.064 98 A HN 1.183 nan 8.150 nan 0.000 0.499 99 A N 4.305 127.117 122.820 -0.013 0.000 2.322 99 A HA 0.658 4.990 4.320 0.019 0.000 0.269 99 A C -2.457 175.106 177.584 -0.034 0.000 1.094 99 A CA -1.501 50.524 52.037 -0.020 0.000 0.807 99 A CB -0.289 18.701 19.000 -0.016 0.000 1.047 99 A HN 0.620 nan 8.150 nan 0.000 0.487 100 P HA 0.338 nan 4.420 nan 0.000 0.269 100 P C 0.985 178.246 177.300 -0.065 0.000 1.209 100 P CA 1.621 64.682 63.100 -0.065 0.000 0.776 100 P CB 0.810 32.475 31.700 -0.058 0.000 0.876 101 G N 0.630 109.374 108.800 -0.093 0.000 2.232 101 G HA2 -0.196 3.775 3.960 0.019 0.000 0.226 101 G HA3 -0.196 3.775 3.960 0.019 0.000 0.226 101 G C 0.370 175.236 174.900 -0.056 0.000 0.996 101 G CA 0.291 45.348 45.100 -0.073 0.000 0.626 101 G HN 0.810 nan 8.290 nan 0.000 0.509 102 T N -1.038 113.485 114.554 -0.051 0.000 2.912 102 T HA 0.736 5.097 4.350 0.019 0.000 0.280 102 T C 1.740 176.436 174.700 -0.007 0.000 0.989 102 T CA -0.177 61.914 62.100 -0.015 0.000 0.995 102 T CB 1.595 70.461 68.868 -0.002 0.000 1.077 102 T HN 0.170 nan 8.240 nan 0.000 0.531 103 I N 0.273 120.884 120.570 0.070 0.000 2.179 103 I HA -0.149 4.033 4.170 0.019 0.000 0.242 103 I C 3.068 179.297 176.117 0.186 0.000 1.088 103 I CA 1.337 62.752 61.300 0.191 0.000 1.357 103 I CB -0.356 37.756 38.000 0.186 0.000 1.051 103 I HN 0.642 nan 8.210 nan 0.000 0.409 104 R N 0.595 121.161 120.500 0.109 0.000 2.090 104 R HA -0.056 4.296 4.340 0.019 0.000 0.228 104 R C 2.438 178.760 176.300 0.037 0.000 1.110 104 R CA 1.259 57.417 56.100 0.096 0.000 0.973 104 R CB -0.622 29.720 30.300 0.071 0.000 0.869 104 R HN 0.439 nan 8.270 nan 0.000 0.440 105 G N 0.996 109.788 108.800 -0.012 0.000 2.422 105 G HA2 -0.236 3.736 3.960 0.019 0.000 0.218 105 G HA3 -0.236 3.736 3.960 0.019 0.000 0.218 105 G C 0.829 175.652 174.900 -0.129 0.000 1.146 105 G CA 0.922 45.989 45.100 -0.055 0.000 0.769 105 G HN 0.204 nan 8.290 nan 0.000 0.547 106 D N -0.273 119.968 120.400 -0.265 0.000 2.213 106 D HA 0.062 4.713 4.640 0.019 0.000 0.205 106 D C 1.557 177.490 176.300 -0.611 0.000 0.961 106 D CA 0.566 54.235 54.000 -0.552 0.000 0.853 106 D CB -0.014 40.197 40.800 -0.982 0.000 0.967 106 D HN 0.417 nan 8.370 nan 0.000 0.496 107 F N 0.189 120.150 119.950 0.019 0.000 2.752 107 F HA 0.420 4.958 4.527 0.018 0.000 0.310 107 F C 0.884 176.703 175.800 0.032 0.000 1.097 107 F CA -0.534 57.479 58.000 0.023 0.000 1.238 107 F CB 0.183 39.198 39.000 0.025 0.000 1.061 107 F HN -0.218 nan 8.300 nan 0.000 0.591 108 A N 0.102 123.031 122.820 0.182 0.000 2.311 108 A HA 0.679 5.011 4.320 0.019 0.000 0.334 108 A C 0.239 177.876 177.584 0.088 0.000 1.139 108 A CA -0.125 51.997 52.037 0.141 0.000 0.830 108 A CB 1.306 20.391 19.000 0.141 0.000 1.234 108 A HN 0.116 nan 8.150 nan 0.000 0.483 109 L N -0.375 120.902 121.223 0.091 0.000 2.663 109 L HA 0.330 4.682 4.340 0.019 0.000 0.218 109 L C 0.598 177.497 176.870 0.048 0.000 1.043 109 L CA 1.331 56.208 54.840 0.062 0.000 0.876 109 L CB -0.409 41.690 42.059 0.066 0.000 1.263 109 L HN 0.834 nan 8.230 nan 0.000 0.486 110 E N -1.598 118.643 120.200 0.068 0.000 2.244 110 E HA 0.320 4.681 4.350 0.019 0.000 0.266 110 E C 0.407 176.980 176.600 -0.045 0.000 0.914 110 E CA -0.171 56.232 56.400 0.006 0.000 0.794 110 E CB 1.538 31.244 29.700 0.009 0.000 1.210 110 E HN -0.151 nan 8.360 nan 0.000 0.414 111 T N 1.533 116.021 114.554 -0.109 0.000 2.788 111 T HA -0.169 4.193 4.350 0.019 0.000 0.268 111 T C 1.478 176.038 174.700 -0.234 0.000 1.044 111 T CA 1.359 63.377 62.100 -0.136 0.000 1.139 111 T CB -0.067 68.708 68.868 -0.155 0.000 0.867 111 T HN 0.366 nan 8.240 nan 0.000 0.454 112 Q N 0.660 120.208 119.800 -0.421 0.000 2.096 112 Q HA -0.010 4.342 4.340 0.019 0.000 0.204 112 Q C 0.356 175.866 176.000 -0.817 0.000 0.982 112 Q CA 1.139 56.484 55.803 -0.762 0.000 0.850 112 Q CB -0.385 27.624 28.738 -1.214 0.000 0.901 112 Q HN 0.526 nan 8.270 nan 0.000 0.422 113 F N 1.412 121.270 119.950 -0.154 0.000 2.434 113 F HA 0.276 4.818 4.527 0.026 0.000 0.316 113 F C 0.111 175.927 175.800 0.027 0.000 1.222 113 F CA -1.295 56.660 58.000 -0.074 0.000 1.207 113 F CB -0.260 38.693 39.000 -0.078 0.000 1.466 113 F HN 0.092 nan 8.300 nan 0.000 0.545 114 N N 1.388 120.184 118.700 0.160 0.000 2.327 114 N HA 0.130 4.881 4.740 0.019 0.000 0.231 114 N C 0.899 176.513 175.510 0.173 0.000 1.130 114 N CA -0.077 53.060 53.050 0.145 0.000 0.845 114 N CB -0.261 38.277 38.487 0.085 0.000 1.073 114 N HN 0.605 nan 8.380 nan 0.000 0.496 115 L N -3.147 118.205 121.223 0.216 0.000 4.775 115 L HA -0.324 4.028 4.340 0.019 0.000 0.388 115 L C 0.371 177.328 176.870 0.145 0.000 1.571 115 L CA 1.847 56.793 54.840 0.178 0.000 2.261 115 L CB -1.404 40.736 42.059 0.136 0.000 1.390 115 L HN 0.293 nan 8.230 nan 0.000 0.654 116 V N -1.879 118.120 119.914 0.141 0.000 3.160 116 V HA 0.765 4.897 4.120 0.019 0.000 0.310 116 V C -1.288 174.906 176.094 0.168 0.000 1.181 116 V CA -0.350 62.020 62.300 0.117 0.000 1.047 116 V CB 2.224 34.089 31.823 0.070 0.000 1.068 116 V HN 0.343 nan 8.190 nan 0.000 0.441 117 H N 1.128 120.221 119.070 0.037 0.000 2.806 117 H HA 0.800 5.367 4.556 0.020 0.000 0.367 117 H C -0.493 174.846 175.328 0.019 0.000 1.136 117 H CA 0.266 56.346 56.048 0.053 0.000 1.178 117 H CB 2.073 31.881 29.762 0.078 0.000 1.718 117 H HN 0.970 nan 8.280 nan 0.000 0.540 118 G N 1.978 110.291 108.800 -0.812 0.000 2.571 118 G HA2 0.432 4.404 3.960 0.019 0.000 0.304 118 G HA3 0.432 4.404 3.960 0.019 0.000 0.304 118 G C -1.047 173.441 174.900 -0.686 0.000 1.314 118 G CA -0.861 43.887 45.100 -0.587 0.000 0.975 118 G HN 0.667 nan 8.290 nan 0.000 0.485 119 S N 0.142 115.640 115.700 -0.337 0.000 2.549 119 S HA 0.106 4.587 4.470 0.019 0.000 0.286 119 S C 0.977 175.543 174.600 -0.056 0.000 1.314 119 S CA 0.376 58.521 58.200 -0.092 0.000 1.062 119 S CB 1.150 64.356 63.200 0.009 0.000 0.865 119 S HN 0.797 nan 8.310 nan 0.000 0.498 120 D N 0.012 120.423 120.400 0.018 0.000 2.339 120 D HA 0.100 4.752 4.640 0.019 0.000 0.217 120 D C 0.445 176.759 176.300 0.025 0.000 1.050 120 D CA -0.000 54.015 54.000 0.025 0.000 0.856 120 D CB 0.067 40.904 40.800 0.062 0.000 0.922 120 D HN 0.407 nan 8.370 nan 0.000 0.518 121 S N -2.580 113.136 115.700 0.026 0.000 2.615 121 S HA 0.605 5.087 4.470 0.019 0.000 0.268 121 S C 0.788 175.403 174.600 0.025 0.000 1.146 121 S CA -0.585 57.629 58.200 0.024 0.000 0.818 121 S CB 1.046 64.263 63.200 0.028 0.000 1.111 121 S HN 0.064 nan 8.310 nan 0.000 0.465 122 A N 0.695 123.528 122.820 0.021 0.000 1.940 122 A HA -0.068 4.263 4.320 0.019 0.000 0.219 122 A C 1.936 179.538 177.584 0.030 0.000 1.176 122 A CA 2.014 54.064 52.037 0.022 0.000 0.631 122 A CB -1.095 17.915 19.000 0.017 0.000 0.814 122 A HN 0.953 nan 8.150 nan 0.000 0.446 123 E N -0.659 119.558 120.200 0.029 0.000 2.072 123 E HA -0.144 4.218 4.350 0.019 0.000 0.191 123 E C 2.180 178.805 176.600 0.042 0.000 0.985 123 E CA 1.167 57.586 56.400 0.031 0.000 0.801 123 E CB -0.169 29.546 29.700 0.025 0.000 0.750 123 E HN 0.533 nan 8.360 nan 0.000 0.452 124 S N -0.541 115.186 115.700 0.045 0.000 2.402 124 S HA -0.075 4.407 4.470 0.019 0.000 0.229 124 S C 1.879 176.528 174.600 0.083 0.000 1.021 124 S CA 1.034 59.270 58.200 0.060 0.000 0.974 124 S CB -0.183 63.056 63.200 0.064 0.000 0.800 124 S HN 0.427 nan 8.310 nan 0.000 0.484 125 A N 0.814 123.676 122.820 0.069 0.000 1.873 125 A HA -0.100 4.232 4.320 0.019 0.000 0.215 125 A C 2.124 179.764 177.584 0.093 0.000 1.186 125 A CA 1.631 53.715 52.037 0.077 0.000 0.616 125 A CB -0.977 18.051 19.000 0.047 0.000 0.823 125 A HN 0.657 nan 8.150 nan 0.000 0.442 126 Q N -0.702 119.141 119.800 0.073 0.000 2.096 126 Q HA -0.230 4.122 4.340 0.019 0.000 0.204 126 Q C 2.358 178.414 176.000 0.093 0.000 0.982 126 Q CA 1.862 57.709 55.803 0.074 0.000 0.850 126 Q CB -0.123 28.646 28.738 0.052 0.000 0.901 126 Q HN 0.666 nan 8.270 nan 0.000 0.422 127 R N 0.046 120.601 120.500 0.091 0.000 2.066 127 R HA -0.136 4.215 4.340 0.019 0.000 0.232 127 R C 1.847 178.241 176.300 0.156 0.000 1.131 127 R CA 1.718 57.876 56.100 0.097 0.000 0.955 127 R CB 0.045 30.388 30.300 0.072 0.000 0.851 127 R HN 0.332 nan 8.270 nan 0.000 0.432 128 E N 0.255 120.578 120.200 0.205 0.000 2.107 128 E HA -0.150 4.211 4.350 0.019 0.000 0.191 128 E C 2.023 178.868 176.600 0.409 0.000 0.982 128 E CA 0.848 57.463 56.400 0.358 0.000 0.809 128 E CB 0.046 29.962 29.700 0.360 0.000 0.756 128 E HN 0.308 nan 8.360 nan 0.000 0.459 129 I N 1.482 122.223 120.570 0.284 0.000 2.127 129 I HA -0.259 3.923 4.170 0.019 0.000 0.241 129 I C 2.605 178.909 176.117 0.312 0.000 1.075 129 I CA 1.308 62.794 61.300 0.311 0.000 1.334 129 I CB -1.454 36.662 38.000 0.193 0.000 1.040 129 I HN 0.039 nan 8.210 nan 0.000 0.405 130 A N 0.633 123.577 122.820 0.207 0.000 1.948 130 A HA -0.237 4.094 4.320 0.019 0.000 0.220 130 A C 2.339 179.998 177.584 0.126 0.000 1.177 130 A CA 1.711 53.838 52.037 0.150 0.000 0.636 130 A CB -0.925 18.136 19.000 0.100 0.000 0.815 130 A HN 0.382 nan 8.150 nan 0.000 0.449 131 L N -2.515 118.791 121.223 0.139 0.000 2.109 131 L HA -0.024 4.328 4.340 0.019 0.000 0.207 131 L C 1.970 178.770 176.870 -0.118 0.000 1.086 131 L CA 1.636 56.482 54.840 0.010 0.000 0.760 131 L CB -0.458 41.616 42.059 0.025 0.000 0.910 131 L HN 0.615 nan 8.230 nan 0.000 0.437 132 W N -2.379 118.878 121.300 -0.071 0.000 2.762 132 W HA 0.175 4.845 4.660 0.017 0.000 0.265 132 W C 0.386 176.559 176.519 -0.577 0.000 1.263 132 W CA -0.155 56.998 57.345 -0.320 0.000 1.411 132 W CB 0.139 29.377 29.460 -0.369 0.000 1.065 132 W HN -0.143 nan 8.180 nan 0.000 0.609 133 F N 0.720 120.805 119.950 0.226 0.000 2.622 133 F HA 0.379 4.917 4.527 0.019 0.000 0.338 133 F C -2.440 173.410 175.800 0.083 0.000 1.334 133 F CA -2.655 55.423 58.000 0.131 0.000 1.179 133 F CB 0.262 39.330 39.000 0.114 0.000 1.471 133 F HN -0.475 nan 8.300 nan 0.000 0.576 134 P HA 0.212 nan 4.420 nan 0.000 0.263 134 P C 0.960 178.323 177.300 0.106 0.000 1.195 134 P CA 1.136 64.294 63.100 0.096 0.000 0.762 134 P CB 0.910 32.632 31.700 0.036 0.000 0.799 135 G N 2.110 110.964 108.800 0.090 0.000 2.299 135 G HA2 -0.226 3.746 3.960 0.019 0.000 0.237 135 G HA3 -0.226 3.746 3.960 0.019 0.000 0.237 135 G C 0.590 175.537 174.900 0.078 0.000 1.027 135 G CA 0.090 45.233 45.100 0.073 0.000 0.619 135 G HN 0.830 nan 8.290 nan 0.000 0.513 136 A N 0.000 122.889 122.820 0.115 0.000 2.254 136 A HA 0.000 4.332 4.320 0.019 0.000 0.244 136 A CA 0.000 52.087 52.037 0.084 0.000 0.836 136 A CB 0.000 19.064 19.000 0.106 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486