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 2ope_1_A DATA FIRST_RESID 28 DATA SEQUENCE FEKGYQSQLY TEMVGINNIS KQFILKNPLD DNQTIKSKLE RFVSGYKMNP DATA SEQUENCE KIAEKYNVSV HFVNKEKPRA YSLVGVPKTG TGYTLSVWMN SVGDGYKcRD DATA SEQUENCE AASARAHLET LSSDVGcEAF 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 28 F HA 0.000 nan 4.527 nan 0.000 0.279 28 F C 0.000 175.784 175.800 -0.027 0.000 0.967 28 F CA 0.000 57.966 58.000 -0.057 0.000 1.383 28 F CB 0.000 39.036 39.000 0.060 0.000 1.145 29 E N 1.732 122.048 120.200 0.193 0.000 2.150 29 E HA -0.165 4.231 4.350 0.076 0.000 0.193 29 E C 1.564 178.180 176.600 0.026 0.000 0.985 29 E CA 1.355 57.739 56.400 -0.026 0.000 0.814 29 E CB 0.141 29.534 29.700 -0.513 0.000 0.752 29 E HN 0.367 nan 8.360 nan 0.000 0.466 30 K N -0.284 120.110 120.400 -0.010 0.000 2.057 30 K HA -0.088 4.278 4.320 0.076 0.000 0.207 30 K C 2.170 178.748 176.600 -0.037 0.000 1.049 30 K CA 1.096 57.358 56.287 -0.041 0.000 0.931 30 K CB -0.276 32.180 32.500 -0.072 0.000 0.714 30 K HN 0.200 nan 8.250 nan 0.000 0.440 31 G N 0.358 109.130 108.800 -0.046 0.000 2.440 31 G HA2 -0.251 3.755 3.960 0.076 0.000 0.218 31 G HA3 -0.251 3.755 3.960 0.076 0.000 0.218 31 G C 1.153 176.043 174.900 -0.017 0.000 1.154 31 G CA 0.827 45.883 45.100 -0.074 0.000 0.767 31 G HN 0.203 nan 8.290 nan 0.000 0.552 32 Y N 0.382 120.777 120.300 0.158 0.000 2.224 32 Y HA -0.092 4.506 4.550 0.080 0.000 0.289 32 Y C 2.955 178.919 175.900 0.107 0.000 1.146 32 Y CA 1.317 59.557 58.100 0.234 0.000 1.182 32 Y CB -0.489 38.242 38.460 0.452 0.000 0.983 32 Y HN 0.271 nan 8.280 nan 0.000 0.524 33 Q N -0.339 119.567 119.800 0.175 0.000 2.167 33 Q HA -0.157 4.228 4.340 0.076 0.000 0.202 33 Q C 2.121 178.094 176.000 -0.046 0.000 0.970 33 Q CA 1.620 57.416 55.803 -0.011 0.000 0.855 33 Q CB -0.008 28.717 28.738 -0.022 0.000 0.911 33 Q HN 0.428 nan 8.270 nan 0.000 0.438 34 S N 0.824 116.502 115.700 -0.037 0.000 2.345 34 S HA -0.175 4.341 4.470 0.076 0.000 0.220 34 S C 1.827 176.477 174.600 0.084 0.000 1.031 34 S CA 1.372 59.553 58.200 -0.032 0.000 0.996 34 S CB -0.198 62.970 63.200 -0.052 0.000 0.882 34 S HN 0.466 nan 8.310 nan 0.000 0.445 35 Q N 0.432 120.287 119.800 0.092 0.000 2.124 35 Q HA -0.102 4.284 4.340 0.076 0.000 0.202 35 Q C 2.263 178.315 176.000 0.087 0.000 0.977 35 Q CA 1.092 56.966 55.803 0.118 0.000 0.850 35 Q CB -0.440 28.393 28.738 0.159 0.000 0.901 35 Q HN 0.357 nan 8.270 nan 0.000 0.429 36 L N 0.037 121.264 121.223 0.007 0.000 2.042 36 L HA -0.225 4.161 4.340 0.076 0.000 0.210 36 L C 2.207 179.055 176.870 -0.037 0.000 1.076 36 L CA 1.775 56.547 54.840 -0.113 0.000 0.749 36 L CB -0.696 41.084 42.059 -0.464 0.000 0.893 36 L HN 0.197 nan 8.230 nan 0.000 0.432 37 Y N 0.011 120.268 120.300 -0.071 0.000 2.114 37 Y HA -0.273 4.323 4.550 0.075 0.000 0.284 37 Y C 2.425 178.346 175.900 0.036 0.000 1.143 37 Y CA 2.504 60.595 58.100 -0.016 0.000 1.135 37 Y CB -0.673 37.778 38.460 -0.014 0.000 0.980 37 Y HN 0.201 nan 8.280 nan 0.000 0.499 38 T N 0.727 115.382 114.554 0.168 0.000 2.833 38 T HA -0.160 4.235 4.350 0.076 0.000 0.269 38 T C 1.607 176.316 174.700 0.015 0.000 1.054 38 T CA 1.551 63.718 62.100 0.112 0.000 1.135 38 T CB -0.172 68.798 68.868 0.170 0.000 0.869 38 T HN 0.424 nan 8.240 nan 0.000 0.466 39 E N 0.841 121.054 120.200 0.022 0.000 2.106 39 E HA 0.015 4.410 4.350 0.076 0.000 0.192 39 E C 2.166 178.736 176.600 -0.050 0.000 0.984 39 E CA 0.868 57.293 56.400 0.042 0.000 0.806 39 E CB -0.220 29.542 29.700 0.103 0.000 0.750 39 E HN 0.553 nan 8.360 nan 0.000 0.458 40 M N 0.223 119.749 119.600 -0.123 0.000 2.200 40 M HA -0.110 4.416 4.480 0.076 0.000 0.265 40 M C 2.432 178.617 176.300 -0.191 0.000 1.066 40 M CA 0.765 55.969 55.300 -0.160 0.000 1.127 40 M CB -0.111 32.384 32.600 -0.176 0.000 1.379 40 M HN -0.074 nan 8.290 nan 0.000 0.420 41 V N 0.470 120.221 119.914 -0.272 0.000 2.287 41 V HA -0.232 3.934 4.120 0.076 0.000 0.248 41 V C 2.580 178.623 176.094 -0.086 0.000 1.053 41 V CA 2.275 64.456 62.300 -0.198 0.000 1.027 41 V CB -1.711 30.004 31.823 -0.180 0.000 0.646 41 V HN 0.633 nan 8.190 nan 0.000 0.447 42 G N -0.002 108.760 108.800 -0.064 0.000 2.476 42 G HA2 -0.266 3.739 3.960 0.076 0.000 0.218 42 G HA3 -0.266 3.739 3.960 0.076 0.000 0.218 42 G C 1.564 176.419 174.900 -0.076 0.000 1.164 42 G CA 1.330 46.410 45.100 -0.034 0.000 0.768 42 G HN 0.503 nan 8.290 nan 0.000 0.560 43 I N 0.690 121.148 120.570 -0.186 0.000 2.163 43 I HA -0.204 4.012 4.170 0.076 0.000 0.243 43 I C 2.651 178.784 176.117 0.026 0.000 1.085 43 I CA 1.155 62.331 61.300 -0.206 0.000 1.347 43 I CB -0.331 37.446 38.000 -0.372 0.000 1.044 43 I HN 0.097 nan 8.210 nan 0.000 0.408 44 N N 1.256 119.970 118.700 0.022 0.000 2.069 44 N HA -0.195 4.590 4.740 0.076 0.000 0.191 44 N C 1.574 177.152 175.510 0.113 0.000 1.031 44 N CA 1.549 54.665 53.050 0.110 0.000 0.852 44 N CB -0.328 38.186 38.487 0.045 0.000 1.018 44 N HN 0.270 nan 8.380 nan 0.000 0.423 45 N N 0.340 119.077 118.700 0.063 0.000 2.188 45 N HA -0.010 4.776 4.740 0.076 0.000 0.184 45 N C 1.812 177.394 175.510 0.119 0.000 1.018 45 N CA 0.562 53.654 53.050 0.071 0.000 0.858 45 N CB -0.168 38.349 38.487 0.050 0.000 0.989 45 N HN 0.383 nan 8.380 nan 0.000 0.426 46 I N 0.416 121.066 120.570 0.133 0.000 2.315 46 I HA -0.171 4.045 4.170 0.076 0.000 0.248 46 I C 1.924 178.105 176.117 0.108 0.000 1.117 46 I CA 0.628 62.030 61.300 0.169 0.000 1.404 46 I CB -0.176 37.837 38.000 0.021 0.000 1.071 46 I HN 0.014 nan 8.210 nan 0.000 0.419 47 S N 0.860 116.626 115.700 0.110 0.000 2.359 47 S HA -0.255 4.261 4.470 0.076 0.000 0.224 47 S C 2.008 176.693 174.600 0.142 0.000 1.035 47 S CA 1.733 59.999 58.200 0.110 0.000 1.018 47 S CB -0.285 63.019 63.200 0.173 0.000 0.876 47 S HN 0.422 nan 8.310 nan 0.000 0.448 48 K N 0.631 121.128 120.400 0.161 0.000 2.057 48 K HA -0.093 4.272 4.320 0.076 0.000 0.206 48 K C 1.923 178.540 176.600 0.028 0.000 1.050 48 K CA 1.193 57.550 56.287 0.117 0.000 0.935 48 K CB -0.053 32.496 32.500 0.083 0.000 0.715 48 K HN 0.178 nan 8.250 nan 0.000 0.439 49 Q N -1.004 118.788 119.800 -0.012 0.000 2.376 49 Q HA 0.029 4.415 4.340 0.076 0.000 0.206 49 Q C 1.454 177.197 176.000 -0.428 0.000 0.921 49 Q CA 0.909 56.586 55.803 -0.211 0.000 0.911 49 Q CB 0.344 28.928 28.738 -0.256 0.000 1.032 49 Q HN 0.351 nan 8.270 nan 0.000 0.510 50 F N -1.203 118.702 119.950 -0.075 0.000 2.712 50 F HA 0.240 4.813 4.527 0.075 0.000 0.297 50 F C 1.850 177.590 175.800 -0.099 0.000 1.114 50 F CA 0.111 58.048 58.000 -0.105 0.000 1.305 50 F CB 0.506 39.400 39.000 -0.176 0.000 1.086 50 F HN -0.098 nan 8.300 nan 0.000 0.599 51 I N -0.899 119.706 120.570 0.059 0.000 3.132 51 I HA -0.065 4.151 4.170 0.076 0.000 0.255 51 I C 1.944 178.092 176.117 0.053 0.000 1.118 51 I CA 0.413 61.736 61.300 0.038 0.000 1.463 51 I CB -0.297 37.715 38.000 0.019 0.000 1.356 51 I HN -0.066 nan 8.210 nan 0.000 0.463 52 L N 1.166 122.439 121.223 0.082 0.000 2.127 52 L HA -0.203 4.183 4.340 0.076 0.000 0.211 52 L C 2.437 179.331 176.870 0.039 0.000 1.089 52 L CA 1.517 56.413 54.840 0.093 0.000 0.757 52 L CB -0.565 41.575 42.059 0.135 0.000 0.899 52 L HN 0.274 nan 8.230 nan 0.000 0.434 53 K N 0.105 120.505 120.400 0.000 0.000 2.365 53 K HA -0.060 4.306 4.320 0.076 0.000 0.197 53 K C 0.939 177.521 176.600 -0.030 0.000 1.042 53 K CA -0.180 56.085 56.287 -0.035 0.000 0.987 53 K CB 0.115 32.555 32.500 -0.100 0.000 0.779 53 K HN 0.184 nan 8.250 nan 0.000 0.484 54 N N 2.124 120.816 118.700 -0.014 0.000 2.301 54 N HA -0.065 4.721 4.740 0.076 0.000 0.267 54 N C -1.743 173.766 175.510 -0.001 0.000 1.304 54 N CA -0.566 52.481 53.050 -0.005 0.000 0.851 54 N CB 1.225 39.717 38.487 0.009 0.000 1.070 54 N HN 0.077 nan 8.380 nan 0.000 0.483 55 P HA -0.044 nan 4.420 nan 0.000 0.220 55 P C 1.038 178.338 177.300 0.001 0.000 1.152 55 P CA 1.058 64.155 63.100 -0.004 0.000 0.812 55 P CB 0.505 32.200 31.700 -0.008 0.000 0.792 56 L N -1.821 119.403 121.223 0.002 0.000 2.878 56 L HA 0.251 4.637 4.340 0.076 0.000 0.253 56 L C 0.184 177.057 176.870 0.005 0.000 1.135 56 L CA -0.297 54.545 54.840 0.003 0.000 0.943 56 L CB -0.168 41.893 42.059 0.002 0.000 1.307 56 L HN -0.238 nan 8.230 nan 0.000 0.545 57 D N 2.164 122.568 120.400 0.007 0.000 2.506 57 D HA 0.028 4.714 4.640 0.076 0.000 0.234 57 D C -0.094 176.209 176.300 0.006 0.000 1.143 57 D CA 0.434 54.439 54.000 0.007 0.000 0.871 57 D CB 0.609 41.415 40.800 0.010 0.000 1.190 57 D HN 0.186 nan 8.370 nan 0.000 0.459 58 D N 0.707 121.108 120.400 0.001 0.000 2.383 58 D HA 0.046 4.732 4.640 0.076 0.000 0.248 58 D C 0.716 177.012 176.300 -0.006 0.000 1.170 58 D CA -0.454 53.545 54.000 -0.002 0.000 0.977 58 D CB 0.504 41.301 40.800 -0.005 0.000 1.120 58 D HN 0.012 nan 8.370 nan 0.000 0.481 59 N N -0.193 118.501 118.700 -0.010 0.000 2.223 59 N HA -0.183 4.602 4.740 0.076 0.000 0.185 59 N C 1.496 176.972 175.510 -0.057 0.000 1.016 59 N CA 0.977 54.015 53.050 -0.020 0.000 0.863 59 N CB -0.334 38.144 38.487 -0.015 0.000 0.983 59 N HN 0.720 nan 8.380 nan 0.000 0.429 60 Q N 0.433 120.201 119.800 -0.053 0.000 2.119 60 Q HA -0.066 4.320 4.340 0.076 0.000 0.201 60 Q C 1.339 177.300 176.000 -0.064 0.000 0.972 60 Q CA 1.538 57.299 55.803 -0.071 0.000 0.847 60 Q CB -0.029 28.680 28.738 -0.048 0.000 0.903 60 Q HN 0.190 nan 8.270 nan 0.000 0.433 61 T N 1.399 115.931 114.554 -0.037 0.000 2.777 61 T HA -0.065 4.330 4.350 0.076 0.000 0.266 61 T C 1.752 176.441 174.700 -0.018 0.000 1.040 61 T CA 1.054 63.141 62.100 -0.022 0.000 1.141 61 T CB -0.047 68.816 68.868 -0.009 0.000 0.868 61 T HN 0.236 nan 8.240 nan 0.000 0.444 62 I N 1.628 122.191 120.570 -0.013 0.000 2.179 62 I HA -0.126 4.090 4.170 0.076 0.000 0.242 62 I C 2.405 178.516 176.117 -0.011 0.000 1.088 62 I CA 1.486 62.793 61.300 0.012 0.000 1.357 62 I CB -1.051 36.974 38.000 0.041 0.000 1.051 62 I HN 0.279 nan 8.210 nan 0.000 0.409 63 K N 1.335 121.668 120.400 -0.112 0.000 2.026 63 K HA -0.177 4.189 4.320 0.076 0.000 0.208 63 K C 2.304 178.808 176.600 -0.160 0.000 1.048 63 K CA 2.243 58.348 56.287 -0.303 0.000 0.929 63 K CB 0.024 32.201 32.500 -0.538 0.000 0.713 63 K HN 0.383 nan 8.250 nan 0.000 0.439 64 S N 0.560 116.200 115.700 -0.099 0.000 2.387 64 S HA -0.079 4.437 4.470 0.076 0.000 0.226 64 S C 1.802 176.410 174.600 0.014 0.000 1.026 64 S CA 0.851 59.027 58.200 -0.039 0.000 0.972 64 S CB -0.197 62.983 63.200 -0.033 0.000 0.814 64 S HN 0.293 nan 8.310 nan 0.000 0.477 65 K N 1.304 121.716 120.400 0.021 0.000 2.032 65 K HA -0.010 4.356 4.320 0.076 0.000 0.209 65 K C 2.104 178.766 176.600 0.104 0.000 1.048 65 K CA 1.582 57.903 56.287 0.058 0.000 0.927 65 K CB -0.624 31.900 32.500 0.040 0.000 0.712 65 K HN 0.330 nan 8.250 nan 0.000 0.441 66 L N 1.113 122.392 121.223 0.095 0.000 2.012 66 L HA -0.250 4.136 4.340 0.076 0.000 0.210 66 L C 2.320 179.257 176.870 0.110 0.000 1.073 66 L CA 1.527 56.431 54.840 0.108 0.000 0.748 66 L CB -0.413 41.709 42.059 0.106 0.000 0.891 66 L HN 0.255 nan 8.230 nan 0.000 0.431 67 E N -0.446 119.822 120.200 0.114 0.000 2.077 67 E HA -0.237 4.159 4.350 0.076 0.000 0.193 67 E C 2.375 179.003 176.600 0.047 0.000 0.989 67 E CA 1.066 57.511 56.400 0.076 0.000 0.800 67 E CB -0.088 29.658 29.700 0.076 0.000 0.746 67 E HN 0.357 nan 8.360 nan 0.000 0.452 68 R N -0.127 120.414 120.500 0.069 0.000 2.075 68 R HA -0.107 4.279 4.340 0.076 0.000 0.232 68 R C 2.231 178.591 176.300 0.100 0.000 1.126 68 R CA 1.278 57.421 56.100 0.071 0.000 0.963 68 R CB -0.279 30.069 30.300 0.080 0.000 0.858 68 R HN 0.189 nan 8.270 nan 0.000 0.435 69 F N 0.646 120.604 119.950 0.012 0.000 2.051 69 F HA -0.228 4.350 4.527 0.085 0.000 0.296 69 F C 2.008 177.833 175.800 0.042 0.000 1.122 69 F CA 1.332 59.346 58.000 0.023 0.000 1.201 69 F CB -0.241 38.759 39.000 0.000 0.000 0.978 69 F HN -0.253 nan 8.300 nan 0.000 0.472 70 V N 0.633 120.383 119.914 -0.272 0.000 2.287 70 V HA -0.332 3.833 4.120 0.076 0.000 0.248 70 V C 2.621 178.596 176.094 -0.198 0.000 1.053 70 V CA 2.196 64.293 62.300 -0.338 0.000 1.027 70 V CB -1.151 30.573 31.823 -0.165 0.000 0.646 70 V HN 0.627 nan 8.190 nan 0.000 0.447 71 S N 0.417 116.055 115.700 -0.103 0.000 2.461 71 S HA 0.012 4.528 4.470 0.076 0.000 0.228 71 S C 1.762 176.331 174.600 -0.051 0.000 1.005 71 S CA 1.032 59.200 58.200 -0.054 0.000 0.942 71 S CB -0.147 63.037 63.200 -0.025 0.000 0.776 71 S HN 0.564 nan 8.310 nan 0.000 0.514 72 G N -0.400 108.359 108.800 -0.068 0.000 3.088 72 G HA2 0.197 4.203 3.960 0.076 0.000 0.217 72 G HA3 0.197 4.203 3.960 0.076 0.000 0.217 72 G C -0.047 174.806 174.900 -0.077 0.000 1.159 72 G CA -0.469 44.602 45.100 -0.049 0.000 0.760 72 G HN 0.545 nan 8.290 nan 0.000 0.550 73 Y N 1.975 122.104 120.300 -0.285 0.000 2.346 73 Y HA 0.456 5.048 4.550 0.070 0.000 0.330 73 Y C -0.166 175.642 175.900 -0.155 0.000 1.178 73 Y CA -0.764 57.145 58.100 -0.317 0.000 1.331 73 Y CB 0.941 39.054 38.460 -0.578 0.000 1.253 73 Y HN -0.226 nan 8.280 nan 0.000 0.529 74 K N 8.469 128.352 120.400 -0.860 0.000 2.300 74 K HA 0.236 4.602 4.320 0.076 0.000 0.264 74 K C -0.426 175.723 176.600 -0.751 0.000 1.083 74 K CA -0.088 55.844 56.287 -0.592 0.000 0.958 74 K CB 0.505 32.793 32.500 -0.353 0.000 1.318 74 K HN 0.859 nan 8.250 nan 0.000 0.448 75 M N 1.229 120.587 119.600 -0.404 0.000 2.157 75 M HA 0.052 4.578 4.480 0.076 0.000 0.304 75 M C 1.043 177.300 176.300 -0.072 0.000 1.171 75 M CA -0.226 54.998 55.300 -0.127 0.000 1.157 75 M CB 0.180 32.837 32.600 0.094 0.000 1.403 75 M HN 0.447 nan 8.290 nan 0.000 0.473 76 N N 2.745 121.455 118.700 0.017 0.000 2.131 76 N HA -0.079 4.706 4.740 0.076 0.000 0.276 76 N C -1.892 173.636 175.510 0.030 0.000 1.295 76 N CA -0.511 52.560 53.050 0.034 0.000 0.818 76 N CB 0.596 39.133 38.487 0.082 0.000 1.049 76 N HN 0.316 nan 8.380 nan 0.000 0.484 77 P HA -0.155 nan 4.420 nan 0.000 0.216 77 P C 0.909 178.218 177.300 0.015 0.000 1.150 77 P CA 1.525 64.624 63.100 -0.002 0.000 0.837 77 P CB 0.235 31.927 31.700 -0.014 0.000 0.786 78 K N -0.630 119.801 120.400 0.051 0.000 2.077 78 K HA -0.165 4.201 4.320 0.076 0.000 0.213 78 K C 2.001 178.648 176.600 0.079 0.000 1.051 78 K CA 1.483 57.820 56.287 0.083 0.000 0.929 78 K CB -0.489 32.123 32.500 0.188 0.000 0.715 78 K HN 0.140 nan 8.250 nan 0.000 0.451 79 I N 0.367 121.022 120.570 0.141 0.000 2.400 79 I HA -0.087 4.129 4.170 0.076 0.000 0.248 79 I C 2.445 178.668 176.117 0.177 0.000 1.109 79 I CA 0.981 62.416 61.300 0.226 0.000 1.425 79 I CB -1.564 36.577 38.000 0.234 0.000 1.094 79 I HN 0.058 nan 8.210 nan 0.000 0.425 80 A N 0.525 123.396 122.820 0.085 0.000 1.978 80 A HA -0.212 4.153 4.320 0.076 0.000 0.220 80 A C 2.248 179.824 177.584 -0.013 0.000 1.170 80 A CA 1.488 53.549 52.037 0.040 0.000 0.636 80 A CB -0.683 18.310 19.000 -0.012 0.000 0.810 80 A HN 0.460 nan 8.150 nan 0.000 0.448 81 E N -0.620 119.548 120.200 -0.054 0.000 2.153 81 E HA -0.180 4.216 4.350 0.076 0.000 0.194 81 E C 1.696 178.179 176.600 -0.196 0.000 0.988 81 E CA 1.385 57.714 56.400 -0.118 0.000 0.811 81 E CB -0.010 29.603 29.700 -0.144 0.000 0.746 81 E HN 0.660 nan 8.360 nan 0.000 0.466 82 K N -1.388 118.865 120.400 -0.246 0.000 2.370 82 K HA 0.113 4.479 4.320 0.076 0.000 0.194 82 K C -0.258 175.959 176.600 -0.638 0.000 1.070 82 K CA 0.156 56.126 56.287 -0.529 0.000 0.998 82 K CB 0.743 32.775 32.500 -0.780 0.000 0.911 82 K HN -0.018 nan 8.250 nan 0.000 0.533 83 Y N 0.576 120.866 120.300 -0.017 0.000 2.499 83 Y HA 0.335 4.921 4.550 0.060 0.000 0.347 83 Y C -0.288 175.628 175.900 0.027 0.000 0.987 83 Y CA -1.436 56.682 58.100 0.031 0.000 1.044 83 Y CB 1.412 39.912 38.460 0.066 0.000 1.245 83 Y HN -0.156 nan 8.280 nan 0.000 0.461 84 N N 1.244 120.069 118.700 0.209 0.000 2.399 84 N HA 0.495 5.281 4.740 0.076 0.000 0.295 84 N C -1.360 174.242 175.510 0.153 0.000 1.048 84 N CA -0.441 52.694 53.050 0.141 0.000 0.886 84 N CB 2.323 40.867 38.487 0.096 0.000 1.185 84 N HN 0.268 nan 8.380 nan 0.000 0.487 85 V N 1.283 121.265 119.914 0.113 0.000 2.459 85 V HA 0.574 4.740 4.120 0.076 0.000 0.295 85 V C 0.025 176.160 176.094 0.068 0.000 1.029 85 V CA -0.525 61.833 62.300 0.097 0.000 0.874 85 V CB 1.432 33.296 31.823 0.069 0.000 0.985 85 V HN 0.856 nan 8.190 nan 0.000 0.438 86 S N 3.421 119.183 115.700 0.103 0.000 2.627 86 S HA 0.819 5.335 4.470 0.076 0.000 0.283 86 S C -1.024 173.537 174.600 -0.065 0.000 1.127 86 S CA -0.820 57.386 58.200 0.010 0.000 0.863 86 S CB 2.028 65.266 63.200 0.063 0.000 1.121 86 S HN 0.696 nan 8.310 nan 0.000 0.479 87 V N 2.051 121.764 119.914 -0.335 0.000 2.628 87 V HA 0.656 4.821 4.120 0.076 0.000 0.306 87 V C -1.407 174.249 176.094 -0.731 0.000 1.045 87 V CA -0.310 61.771 62.300 -0.365 0.000 0.905 87 V CB 1.488 33.094 31.823 -0.362 0.000 0.997 87 V HN 1.053 nan 8.190 nan 0.000 0.436 88 H N 5.227 124.071 119.070 -0.377 0.000 2.895 88 H HA 0.529 5.106 4.556 0.036 0.000 0.373 88 H C -1.717 173.297 175.328 -0.524 0.000 1.174 88 H CA -0.295 55.597 56.048 -0.260 0.000 1.144 88 H CB 2.078 31.855 29.762 0.026 0.000 1.793 88 H HN 0.582 nan 8.280 nan 0.000 0.551 89 F N 0.115 120.208 119.950 0.238 0.000 2.556 89 F HA 0.198 4.769 4.527 0.074 0.000 0.314 89 F C 1.056 176.939 175.800 0.139 0.000 1.106 89 F CA -0.727 57.382 58.000 0.182 0.000 0.911 89 F CB 1.730 40.805 39.000 0.126 0.000 1.190 89 F HN 0.224 nan 8.300 nan 0.000 0.448 90 V N 0.911 120.985 119.914 0.267 0.000 2.535 90 V HA -0.057 4.109 4.120 0.076 0.000 0.246 90 V C 0.209 176.401 176.094 0.163 0.000 1.045 90 V CA 1.235 63.638 62.300 0.171 0.000 1.058 90 V CB -0.349 31.543 31.823 0.116 0.000 0.689 90 V HN 0.712 nan 8.190 nan 0.000 0.461 91 N N 0.243 119.060 118.700 0.194 0.000 2.519 91 N HA 0.154 4.940 4.740 0.076 0.000 0.286 91 N C 0.749 176.336 175.510 0.127 0.000 1.079 91 N CA -0.469 52.660 53.050 0.131 0.000 0.878 91 N CB 1.571 40.120 38.487 0.103 0.000 1.375 91 N HN 0.344 nan 8.380 nan 0.000 0.514 92 K N 1.352 121.784 120.400 0.054 0.000 2.442 92 K HA -0.083 4.283 4.320 0.076 0.000 0.198 92 K C 0.441 177.019 176.600 -0.038 0.000 1.044 92 K CA 1.268 57.523 56.287 -0.054 0.000 0.948 92 K CB 0.360 32.812 32.500 -0.079 0.000 0.762 92 K HN 0.292 nan 8.250 nan 0.000 0.472 93 E N 1.170 121.379 120.200 0.015 0.000 2.476 93 E HA 0.112 4.508 4.350 0.076 0.000 0.199 93 E C -0.160 176.467 176.600 0.045 0.000 1.021 93 E CA 0.229 56.639 56.400 0.017 0.000 0.907 93 E CB 0.542 30.251 29.700 0.016 0.000 0.974 93 E HN 0.170 nan 8.360 nan 0.000 0.489 94 K N 0.824 121.273 120.400 0.082 0.000 2.961 94 K HA 0.193 4.559 4.320 0.076 0.000 0.187 94 K C -2.122 174.600 176.600 0.203 0.000 1.110 94 K CA -1.656 54.700 56.287 0.116 0.000 0.968 94 K CB 0.805 33.369 32.500 0.107 0.000 1.287 94 K HN -0.019 nan 8.250 nan 0.000 0.578 95 P HA -0.109 nan 4.420 nan 0.000 0.223 95 P C 0.648 178.252 177.300 0.507 0.000 1.151 95 P CA 0.671 63.992 63.100 0.368 0.000 0.787 95 P CB 0.199 31.968 31.700 0.116 0.000 0.788 96 R N 0.154 120.838 120.500 0.306 0.000 2.189 96 R HA 0.099 4.485 4.340 0.076 0.000 0.223 96 R C 1.090 177.470 176.300 0.134 0.000 1.092 96 R CA 0.607 56.861 56.100 0.258 0.000 0.989 96 R CB -0.374 30.009 30.300 0.138 0.000 0.876 96 R HN 0.094 nan 8.270 nan 0.000 0.457 97 A N 1.622 124.529 122.820 0.145 0.000 2.527 97 A HA 0.308 4.674 4.320 0.076 0.000 0.313 97 A C -0.725 176.928 177.584 0.114 0.000 1.410 97 A CA -0.453 51.613 52.037 0.048 0.000 1.060 97 A CB -0.401 18.648 19.000 0.081 0.000 1.137 97 A HN 0.299 nan 8.150 nan 0.000 0.542 98 Y N 0.180 120.498 120.300 0.030 0.000 2.669 98 Y HA 0.832 5.426 4.550 0.074 0.000 0.335 98 Y C -0.050 175.811 175.900 -0.065 0.000 1.116 98 Y CA -1.167 56.839 58.100 -0.156 0.000 1.081 98 Y CB 0.974 39.157 38.460 -0.461 0.000 1.297 98 Y HN 0.490 nan 8.280 nan 0.000 0.484 99 S N 1.019 116.820 115.700 0.167 0.000 2.599 99 S HA 0.801 5.317 4.470 0.076 0.000 0.287 99 S C -1.502 173.268 174.600 0.284 0.000 1.105 99 S CA -0.954 57.360 58.200 0.189 0.000 0.899 99 S CB 1.612 64.820 63.200 0.013 0.000 1.100 99 S HN 0.776 nan 8.310 nan 0.000 0.482 100 L N 1.796 123.177 121.223 0.264 0.000 2.317 100 L HA 0.680 5.065 4.340 0.076 0.000 0.281 100 L C -0.968 176.051 176.870 0.248 0.000 1.024 100 L CA -1.042 53.934 54.840 0.227 0.000 0.810 100 L CB 1.793 43.940 42.059 0.147 0.000 1.240 100 L HN 0.498 nan 8.230 nan 0.000 0.427 101 V N 1.629 121.712 119.914 0.283 0.000 2.417 101 V HA 0.639 4.805 4.120 0.076 0.000 0.291 101 V C 0.374 176.590 176.094 0.203 0.000 1.024 101 V CA -0.477 61.974 62.300 0.251 0.000 0.861 101 V CB 1.684 33.618 31.823 0.185 0.000 0.985 101 V HN 0.876 nan 8.190 nan 0.000 0.436 102 G N 3.634 112.540 108.800 0.175 0.000 2.502 102 G HA2 0.675 4.681 3.960 0.076 0.000 0.311 102 G HA3 0.675 4.681 3.960 0.076 0.000 0.311 102 G C -0.860 174.150 174.900 0.183 0.000 1.270 102 G CA -0.445 44.736 45.100 0.135 0.000 0.948 102 G HN 0.977 nan 8.290 nan 0.000 0.487 103 V N 0.253 120.317 119.914 0.250 0.000 3.078 103 V HA 0.842 5.008 4.120 0.076 0.000 0.311 103 V C -2.905 173.421 176.094 0.385 0.000 1.138 103 V CA -3.061 59.415 62.300 0.294 0.000 1.007 103 V CB 2.359 34.294 31.823 0.187 0.000 1.045 103 V HN 0.463 nan 8.190 nan 0.000 0.432 104 P HA 0.270 nan 4.420 nan 0.000 0.271 104 P C -0.641 176.660 177.300 0.002 0.000 1.216 104 P CA -0.119 63.018 63.100 0.062 0.000 0.776 104 P CB 0.309 32.060 31.700 0.085 0.000 0.881 105 K N 1.030 121.368 120.400 -0.104 0.000 2.469 105 K HA 0.081 4.447 4.320 0.076 0.000 0.274 105 K C 0.297 176.861 176.600 -0.060 0.000 0.983 105 K CA 0.455 56.698 56.287 -0.074 0.000 0.974 105 K CB -0.199 32.227 32.500 -0.123 0.000 0.913 105 K HN 0.409 nan 8.250 nan 0.000 0.493 106 T N 1.900 116.435 114.554 -0.032 0.000 2.867 106 T HA 0.163 4.559 4.350 0.076 0.000 0.297 106 T C 1.034 175.711 174.700 -0.039 0.000 0.989 106 T CA 1.255 63.342 62.100 -0.021 0.000 1.159 106 T CB 0.275 69.136 68.868 -0.010 0.000 0.928 106 T HN 0.827 nan 8.240 nan 0.000 0.538 107 G N 2.845 111.628 108.800 -0.030 0.000 2.131 107 G HA2 -0.281 3.725 3.960 0.076 0.000 0.223 107 G HA3 -0.281 3.725 3.960 0.076 0.000 0.223 107 G C 0.781 175.649 174.900 -0.053 0.000 0.990 107 G CA 0.479 45.559 45.100 -0.033 0.000 0.671 107 G HN 0.977 nan 8.290 nan 0.000 0.521 108 T N -2.817 111.693 114.554 -0.072 0.000 3.069 108 T HA 0.466 4.862 4.350 0.076 0.000 0.252 108 T C 2.316 176.969 174.700 -0.079 0.000 1.053 108 T CA 1.603 63.623 62.100 -0.133 0.000 0.964 108 T CB 0.525 69.240 68.868 -0.255 0.000 1.005 108 T HN 2.138 nan 8.240 nan 0.000 0.532 109 G N 0.491 109.302 108.800 0.018 0.000 2.205 109 G HA2 -0.248 3.758 3.960 0.076 0.000 0.261 109 G HA3 -0.248 3.758 3.960 0.076 0.000 0.261 109 G C -0.186 174.864 174.900 0.249 0.000 0.980 109 G CA 0.088 45.249 45.100 0.102 0.000 0.632 109 G HN 0.549 nan 8.290 nan 0.000 0.533 110 Y N 1.160 121.439 120.300 -0.034 0.000 2.301 110 Y HA 0.531 5.123 4.550 0.069 0.000 0.325 110 Y C 1.845 177.763 175.900 0.030 0.000 1.203 110 Y CA 0.017 58.113 58.100 -0.006 0.000 1.255 110 Y CB 1.739 40.150 38.460 -0.081 0.000 1.232 110 Y HN 0.249 nan 8.280 nan 0.000 0.501 111 T N -2.051 112.586 114.554 0.140 0.000 3.028 111 T HA 0.268 4.664 4.350 0.076 0.000 0.250 111 T C 0.483 175.258 174.700 0.125 0.000 0.979 111 T CA -0.216 61.950 62.100 0.111 0.000 1.004 111 T CB -0.308 68.599 68.868 0.066 0.000 1.120 111 T HN 0.293 nan 8.240 nan 0.000 0.482 112 L N 2.988 124.270 121.223 0.098 0.000 2.525 112 L HA 0.370 4.755 4.340 0.076 0.000 0.278 112 L C 0.088 177.065 176.870 0.177 0.000 1.218 112 L CA 0.005 54.904 54.840 0.098 0.000 0.878 112 L CB 0.395 42.480 42.059 0.042 0.000 1.127 112 L HN 0.319 nan 8.230 nan 0.000 0.492 113 S N 1.556 117.338 115.700 0.138 0.000 2.806 113 S HA 0.797 5.313 4.470 0.076 0.000 0.306 113 S C -0.863 173.813 174.600 0.127 0.000 1.167 113 S CA -0.654 57.639 58.200 0.155 0.000 0.847 113 S CB 2.510 65.820 63.200 0.182 0.000 1.216 113 S HN 0.279 nan 8.310 nan 0.000 0.532 114 V N 1.964 121.970 119.914 0.153 0.000 2.971 114 V HA 0.704 4.870 4.120 0.076 0.000 0.309 114 V C -1.519 174.743 176.094 0.280 0.000 1.130 114 V CA -0.661 61.746 62.300 0.180 0.000 0.964 114 V CB 2.029 33.920 31.823 0.115 0.000 1.029 114 V HN 0.958 nan 8.190 nan 0.000 0.427 115 W N 4.911 126.296 121.300 0.141 0.000 3.029 115 W HA 0.910 5.614 4.660 0.073 0.000 0.339 115 W C -1.458 175.140 176.519 0.132 0.000 1.198 115 W CA -1.192 56.193 57.345 0.066 0.000 1.148 115 W CB 1.907 31.338 29.460 -0.049 0.000 1.451 115 W HN 0.762 nan 8.180 nan 0.000 0.564 116 M N 1.858 121.507 119.600 0.081 0.000 2.603 116 M HA 0.437 4.962 4.480 0.076 0.000 0.275 116 M C -1.546 174.799 176.300 0.075 0.000 1.226 116 M CA -0.802 54.415 55.300 -0.137 0.000 0.870 116 M CB 1.885 34.396 32.600 -0.148 0.000 1.716 116 M HN 0.252 nan 8.290 nan 0.000 0.482 117 N N 1.264 119.956 118.700 -0.013 0.000 2.482 117 N HA 0.226 5.012 4.740 0.076 0.000 0.260 117 N C 0.822 176.224 175.510 -0.180 0.000 1.236 117 N CA 0.389 53.428 53.050 -0.020 0.000 0.938 117 N CB 1.528 40.006 38.487 -0.015 0.000 1.128 117 N HN 0.846 nan 8.380 nan 0.000 0.448 118 S N -0.325 115.098 115.700 -0.461 0.000 2.474 118 S HA -0.061 4.454 4.470 0.076 0.000 0.235 118 S C 1.556 176.001 174.600 -0.258 0.000 0.997 118 S CA 0.322 58.154 58.200 -0.613 0.000 0.949 118 S CB -0.073 62.461 63.200 -1.111 0.000 0.766 118 S HN 0.343 nan 8.310 nan 0.000 0.517 119 V N 1.031 120.843 119.914 -0.169 0.000 3.406 119 V HA 0.340 4.506 4.120 0.076 0.000 0.263 119 V C 1.876 177.926 176.094 -0.073 0.000 1.172 119 V CA 0.916 63.161 62.300 -0.091 0.000 1.140 119 V CB -0.477 31.315 31.823 -0.053 0.000 0.784 119 V HN 0.750 nan 8.190 nan 0.000 0.467 120 G N 0.160 108.909 108.800 -0.086 0.000 2.184 120 G HA2 -0.163 3.842 3.960 0.076 0.000 0.206 120 G HA3 -0.163 3.842 3.960 0.076 0.000 0.206 120 G C -0.220 174.616 174.900 -0.106 0.000 0.995 120 G CA -0.076 44.974 45.100 -0.084 0.000 0.651 120 G HN 0.495 nan 8.290 nan 0.000 0.511 121 D N 1.594 121.928 120.400 -0.110 0.000 2.339 121 D HA 0.499 5.184 4.640 0.076 0.000 0.256 121 D C 0.779 176.888 176.300 -0.319 0.000 1.214 121 D CA 1.083 54.967 54.000 -0.193 0.000 0.877 121 D CB 1.322 42.084 40.800 -0.063 0.000 1.111 121 D HN 0.488 nan 8.370 nan 0.000 0.478 122 G N 1.261 109.801 108.800 -0.433 0.000 2.473 122 G HA2 0.590 4.596 3.960 0.076 0.000 0.321 122 G HA3 0.590 4.596 3.960 0.076 0.000 0.321 122 G C -1.491 173.014 174.900 -0.659 0.000 1.200 122 G CA -0.547 44.360 45.100 -0.322 0.000 0.963 122 G HN 0.324 nan 8.290 nan 0.000 0.483 123 Y N -0.430 119.738 120.300 -0.221 0.000 2.504 123 Y HA 0.442 5.037 4.550 0.076 0.000 0.344 123 Y C 0.210 176.079 175.900 -0.051 0.000 1.023 123 Y CA -0.942 57.030 58.100 -0.214 0.000 1.020 123 Y CB 2.514 40.678 38.460 -0.492 0.000 1.282 123 Y HN 0.237 nan 8.280 nan 0.000 0.454 124 K N 2.499 122.944 120.400 0.074 0.000 2.213 124 K HA 0.650 5.016 4.320 0.076 0.000 0.270 124 K C -1.256 175.399 176.600 0.093 0.000 1.002 124 K CA -0.407 55.883 56.287 0.005 0.000 0.868 124 K CB 0.982 33.364 32.500 -0.198 0.000 1.093 124 K HN 0.619 nan 8.250 nan 0.000 0.454 125 c N 1.868 120.541 118.600 0.121 0.000 2.493 125 c HA 0.420 5.036 4.570 0.076 0.000 0.326 125 c C 1.493 175.639 174.090 0.094 0.000 1.200 125 c CA -0.975 55.442 56.329 0.146 0.000 1.739 125 c CB 1.237 43.876 42.510 0.215 0.000 2.300 125 c HN 0.825 nan 8.230 nan 0.000 0.500 126 R N 1.509 122.057 120.500 0.081 0.000 2.275 126 R HA 0.117 4.503 4.340 0.076 0.000 0.199 126 R C 0.047 176.384 176.300 0.060 0.000 0.989 126 R CA 0.768 56.901 56.100 0.054 0.000 1.016 126 R CB -0.285 30.040 30.300 0.042 0.000 0.918 126 R HN 0.949 nan 8.270 nan 0.000 0.473 127 D N -2.902 117.544 120.400 0.077 0.000 2.654 127 D HA 0.168 4.853 4.640 0.076 0.000 0.231 127 D C 0.048 176.402 176.300 0.089 0.000 1.239 127 D CA -0.321 53.725 54.000 0.075 0.000 0.790 127 D CB 1.137 41.969 40.800 0.053 0.000 1.480 127 D HN -0.180 nan 8.370 nan 0.000 0.442 128 A N 1.239 124.113 122.820 0.091 0.000 1.948 128 A HA -0.062 4.304 4.320 0.076 0.000 0.220 128 A C 2.194 179.810 177.584 0.052 0.000 1.177 128 A CA 2.791 54.883 52.037 0.090 0.000 0.636 128 A CB -0.940 18.112 19.000 0.088 0.000 0.815 128 A HN 0.763 nan 8.150 nan 0.000 0.449 129 A N -0.413 122.424 122.820 0.029 0.000 1.883 129 A HA -0.124 4.242 4.320 0.076 0.000 0.217 129 A C 2.443 180.013 177.584 -0.023 0.000 1.186 129 A CA 2.242 54.275 52.037 -0.007 0.000 0.624 129 A CB -1.031 17.964 19.000 -0.009 0.000 0.822 129 A HN 0.509 nan 8.150 nan 0.000 0.444 130 S N 0.007 115.714 115.700 0.010 0.000 2.383 130 S HA -0.061 4.455 4.470 0.076 0.000 0.229 130 S C 2.227 176.842 174.600 0.024 0.000 1.030 130 S CA 1.214 59.422 58.200 0.015 0.000 1.002 130 S CB -0.479 62.761 63.200 0.067 0.000 0.829 130 S HN 0.816 nan 8.310 nan 0.000 0.467 131 A N 2.076 124.954 122.820 0.097 0.000 1.898 131 A HA -0.067 4.299 4.320 0.076 0.000 0.216 131 A C 2.158 179.756 177.584 0.023 0.000 1.181 131 A CA 1.084 53.221 52.037 0.167 0.000 0.620 131 A CB -0.424 18.714 19.000 0.229 0.000 0.819 131 A HN 0.417 nan 8.150 nan 0.000 0.442 132 R N -0.523 119.945 120.500 -0.054 0.000 2.148 132 R HA -0.005 4.380 4.340 0.076 0.000 0.227 132 R C 2.066 178.099 176.300 -0.445 0.000 1.103 132 R CA 1.012 56.995 56.100 -0.194 0.000 0.983 132 R CB -0.323 29.884 30.300 -0.155 0.000 0.874 132 R HN 0.487 nan 8.270 nan 0.000 0.451 133 A N 0.333 122.938 122.820 -0.358 0.000 2.218 133 A HA -0.020 4.345 4.320 0.076 0.000 0.209 133 A C -0.347 176.883 177.584 -0.590 0.000 1.168 133 A CA 0.139 51.909 52.037 -0.445 0.000 0.804 133 A CB -0.170 18.683 19.000 -0.245 0.000 0.834 133 A HN 0.413 nan 8.150 nan 0.000 0.482 134 H N -1.542 117.013 119.070 -0.859 0.000 2.770 134 H HA -0.136 4.460 4.556 0.066 0.000 0.309 134 H C -0.107 174.696 175.328 -0.875 0.000 1.206 134 H CA 0.547 55.536 56.048 -1.766 0.000 1.147 134 H CB -2.614 26.029 29.762 -1.864 0.000 1.422 134 H HN 0.480 nan 8.280 nan 0.000 0.420 135 L N 0.077 121.148 121.223 -0.253 0.000 2.452 135 L HA 0.058 4.444 4.340 0.076 0.000 0.267 135 L C 1.601 178.541 176.870 0.116 0.000 1.188 135 L CA 0.515 55.336 54.840 -0.032 0.000 0.821 135 L CB 0.562 42.624 42.059 0.006 0.000 1.102 135 L HN 0.336 nan 8.230 nan 0.000 0.470 136 E N -0.487 119.745 120.200 0.055 0.000 2.514 136 E HA 0.067 4.463 4.350 0.076 0.000 0.215 136 E C -0.163 176.548 176.600 0.183 0.000 0.946 136 E CA 0.099 56.524 56.400 0.042 0.000 1.038 136 E CB 1.057 30.808 29.700 0.085 0.000 1.069 136 E HN 0.809 nan 8.360 nan 0.000 0.503 137 T N -1.989 112.643 114.554 0.130 0.000 2.838 137 T HA 0.614 5.010 4.350 0.076 0.000 0.292 137 T C -0.474 174.283 174.700 0.095 0.000 1.113 137 T CA -0.889 61.282 62.100 0.118 0.000 1.008 137 T CB 1.379 70.297 68.868 0.084 0.000 1.259 137 T HN -0.110 nan 8.240 nan 0.000 0.520 138 L N 1.087 122.356 121.223 0.078 0.000 2.352 138 L HA 0.784 5.170 4.340 0.076 0.000 0.269 138 L C 0.137 177.032 176.870 0.042 0.000 1.034 138 L CA -0.829 54.047 54.840 0.059 0.000 0.806 138 L CB 1.878 43.968 42.059 0.052 0.000 1.244 138 L HN 0.852 nan 8.230 nan 0.000 0.447 139 S N 0.231 115.952 115.700 0.034 0.000 2.626 139 S HA 0.491 5.006 4.470 0.076 0.000 0.275 139 S C -0.321 174.292 174.600 0.021 0.000 1.175 139 S CA -0.227 57.988 58.200 0.025 0.000 0.982 139 S CB 1.065 64.278 63.200 0.021 0.000 1.093 139 S HN 0.845 nan 8.310 nan 0.000 0.472 140 S N 3.557 119.268 115.700 0.017 0.000 4.050 140 S HA -0.204 4.312 4.470 0.076 0.000 0.602 140 S C -0.063 174.548 174.600 0.018 0.000 2.030 140 S CA 1.365 59.574 58.200 0.015 0.000 4.208 140 S CB -0.986 62.222 63.200 0.013 0.000 0.290 140 S HN 0.888 nan 8.310 nan 0.000 0.615 141 D N 1.654 122.064 120.400 0.017 0.000 2.755 141 D HA 0.461 5.146 4.640 0.076 0.000 0.257 141 D C -0.839 175.476 176.300 0.025 0.000 1.291 141 D CA 0.220 54.232 54.000 0.019 0.000 0.836 141 D CB 0.448 41.257 40.800 0.015 0.000 1.059 141 D HN 0.152 nan 8.370 nan 0.000 0.486 142 V N -0.357 119.573 119.914 0.027 0.000 2.680 142 V HA 0.835 5.001 4.120 0.076 0.000 0.309 142 V C 0.744 176.863 176.094 0.041 0.000 1.052 142 V CA -0.329 61.989 62.300 0.031 0.000 0.908 142 V CB 1.752 33.588 31.823 0.021 0.000 1.001 142 V HN 0.423 nan 8.190 nan 0.000 0.431 143 G N 2.669 111.501 108.800 0.054 0.000 2.342 143 G HA2 0.044 4.050 3.960 0.076 0.000 0.220 143 G HA3 0.044 4.050 3.960 0.076 0.000 0.220 143 G C -0.827 174.140 174.900 0.113 0.000 1.243 143 G CA -0.154 44.990 45.100 0.073 0.000 1.083 143 G HN 1.017 nan 8.290 nan 0.000 0.500 144 c N -0.033 118.658 118.600 0.153 0.000 2.994 144 c HA 0.857 5.473 4.570 0.076 0.000 0.304 144 c C -0.395 173.828 174.090 0.222 0.000 1.273 144 c CA -0.668 55.790 56.329 0.215 0.000 1.537 144 c CB 1.458 44.176 42.510 0.346 0.000 2.001 144 c HN 1.000 nan 8.230 nan 0.000 0.471 145 E N 0.892 121.221 120.200 0.215 0.000 2.266 145 E HA 0.652 5.047 4.350 0.076 0.000 0.268 145 E C -0.726 175.977 176.600 0.172 0.000 0.879 145 E CA -0.616 55.906 56.400 0.202 0.000 0.762 145 E CB 1.555 31.314 29.700 0.098 0.000 1.199 145 E HN 0.834 nan 8.360 nan 0.000 0.422 146 A N 3.277 126.152 122.820 0.093 0.000 2.580 146 A HA 0.162 4.528 4.320 0.076 0.000 0.244 146 A C -0.877 176.611 177.584 -0.161 0.000 1.045 146 A CA 0.377 52.232 52.037 -0.304 0.000 0.761 146 A CB -0.385 18.492 19.000 -0.204 0.000 0.962 146 A HN 0.650 nan 8.150 nan 0.000 0.512 147 F N 0.000 119.673 119.950 -0.461 0.000 2.286 147 F HA 0.000 4.573 4.527 0.077 0.000 0.279 147 F CA 0.000 57.748 58.000 -0.421 0.000 1.383 147 F CB 0.000 38.638 39.000 -0.603 0.000 1.145 147 F HN 0.000 nan 8.300 nan 0.000 0.574