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 1qsr_1_A DATA FIRST_RESID 49 DATA SEQUENCE LDFDILTNDG THRNMKLLID LKNIFSRQLP KMPKEYIVKL VFDRHHESMV DATA SEQUENCE ILKNKQKVIG GICFRQYKPQ RFAEVAFLAV TANEQVRGYG TRLMNKFKDH DATA SEQUENCE MQKQNIEYLL TYADNFAIGY FKKQGFTKEH RMPQEKWKGY IKDYDGGTLM DATA SEQUENCE ECYIHPYVDY GR 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 49 L HA 0.000 nan 4.340 nan 0.000 0.249 49 L C 0.000 176.737 176.870 -0.222 0.000 1.165 49 L CA 0.000 54.717 54.840 -0.205 0.000 0.813 49 L CB 0.000 41.949 42.059 -0.183 0.000 0.961 50 D N 3.744 123.954 120.400 -0.318 0.000 2.299 50 D HA 0.678 5.318 4.640 -0.000 0.000 0.243 50 D C -1.132 174.885 176.300 -0.472 0.000 0.982 50 D CA 0.154 54.022 54.000 -0.221 0.000 0.924 50 D CB 1.384 42.126 40.800 -0.096 0.000 1.238 50 D HN 0.218 nan 8.370 nan 0.000 0.484 51 F N 1.361 121.305 119.950 -0.009 0.000 2.443 51 F HA 0.310 4.837 4.527 -0.000 0.000 0.369 51 F C -0.434 175.369 175.800 0.004 0.000 1.090 51 F CA -0.846 57.155 58.000 0.002 0.000 1.129 51 F CB 0.895 39.911 39.000 0.027 0.000 1.367 51 F HN 0.008 nan 8.300 nan 0.000 0.465 52 D N 2.919 123.367 120.400 0.080 0.000 2.198 52 D HA 0.370 5.010 4.640 -0.000 0.000 0.247 52 D C 0.044 176.376 176.300 0.054 0.000 1.010 52 D CA -0.360 53.673 54.000 0.056 0.000 0.880 52 D CB 2.605 43.415 40.800 0.017 0.000 1.209 52 D HN 0.093 nan 8.370 nan 0.000 0.451 53 I N 1.894 122.486 120.570 0.037 0.000 2.396 53 I HA 0.084 4.254 4.170 -0.000 0.000 0.289 53 I C 0.175 176.313 176.117 0.036 0.000 1.056 53 I CA -0.342 60.989 61.300 0.050 0.000 1.365 53 I CB 0.275 38.286 38.000 0.018 0.000 1.407 53 I HN 0.154 nan 8.210 nan 0.000 0.509 54 L N 7.112 128.350 121.223 0.025 0.000 2.265 54 L HA 0.287 4.626 4.340 -0.000 0.000 0.288 54 L C 0.555 177.412 176.870 -0.021 0.000 1.058 54 L CA -0.112 54.724 54.840 -0.006 0.000 0.809 54 L CB 1.401 43.442 42.059 -0.030 0.000 1.179 54 L HN 0.644 nan 8.230 nan 0.000 0.429 55 T N 0.366 114.913 114.554 -0.011 0.000 2.795 55 T HA 0.213 4.562 4.350 -0.000 0.000 0.282 55 T C 0.343 175.036 174.700 -0.011 0.000 0.980 55 T CA -0.773 61.319 62.100 -0.013 0.000 1.012 55 T CB 1.030 69.900 68.868 0.003 0.000 0.936 55 T HN 0.571 nan 8.240 nan 0.000 0.457 56 N N 2.565 121.257 118.700 -0.014 0.000 2.895 56 N HA 0.025 4.765 4.740 -0.000 0.000 0.277 56 N C 0.143 175.665 175.510 0.021 0.000 1.185 56 N CA -0.603 52.459 53.050 0.020 0.000 1.106 56 N CB 0.169 38.678 38.487 0.036 0.000 1.422 56 N HN 0.711 nan 8.380 nan 0.000 0.521 57 D N 1.932 122.339 120.400 0.013 0.000 2.340 57 D HA 0.118 4.757 4.640 -0.000 0.000 0.217 57 D C 1.212 177.507 176.300 -0.009 0.000 1.081 57 D CA 0.122 54.123 54.000 0.002 0.000 0.842 57 D CB -0.018 40.782 40.800 0.000 0.000 0.934 57 D HN 0.507 nan 8.370 nan 0.000 0.511 58 G N 0.469 109.265 108.800 -0.006 0.000 2.148 58 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.254 58 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.254 58 G C 0.428 175.268 174.900 -0.099 0.000 0.981 58 G CA 0.635 45.709 45.100 -0.043 0.000 0.670 58 G HN 0.799 nan 8.290 nan 0.000 0.528 59 T N -3.224 111.287 114.554 -0.071 0.000 2.922 59 T HA 0.596 4.946 4.350 -0.000 0.000 0.285 59 T C 1.321 175.970 174.700 -0.084 0.000 1.005 59 T CA 0.033 62.076 62.100 -0.095 0.000 1.061 59 T CB 1.237 70.094 68.868 -0.018 0.000 1.007 59 T HN 0.206 nan 8.240 nan 0.000 0.502 60 H N 1.037 120.112 119.070 0.009 0.000 2.352 60 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 60 H C 2.388 177.721 175.328 0.008 0.000 1.097 60 H CA 2.055 58.107 56.048 0.007 0.000 1.311 60 H CB -0.006 29.756 29.762 -0.000 0.000 1.377 60 H HN 0.700 nan 8.280 nan 0.000 0.504 61 R N 1.052 121.627 120.500 0.125 0.000 2.070 61 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 61 R C 1.952 178.278 176.300 0.043 0.000 1.138 61 R CA 1.778 57.917 56.100 0.066 0.000 0.936 61 R CB -0.119 30.207 30.300 0.044 0.000 0.839 61 R HN 0.385 nan 8.270 nan 0.000 0.429 62 N N -0.209 118.512 118.700 0.034 0.000 2.188 62 N HA -0.186 4.553 4.740 -0.000 0.000 0.184 62 N C 1.821 177.359 175.510 0.046 0.000 1.018 62 N CA 1.204 54.268 53.050 0.024 0.000 0.858 62 N CB -0.111 38.385 38.487 0.016 0.000 0.989 62 N HN 0.175 nan 8.380 nan 0.000 0.426 63 M N 2.100 121.743 119.600 0.071 0.000 2.086 63 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 63 M C 1.969 178.344 176.300 0.125 0.000 1.067 63 M CA 1.628 57.005 55.300 0.127 0.000 1.116 63 M CB -0.268 32.382 32.600 0.083 0.000 1.348 63 M HN -0.090 nan 8.290 nan 0.000 0.407 64 K N -0.266 120.183 120.400 0.082 0.000 2.063 64 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 64 K C 1.861 178.480 176.600 0.031 0.000 1.048 64 K CA 1.690 58.011 56.287 0.057 0.000 0.928 64 K CB -0.362 32.162 32.500 0.039 0.000 0.713 64 K HN 0.459 nan 8.250 nan 0.000 0.442 65 L N 0.872 122.102 121.223 0.012 0.000 2.046 65 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 65 L C 2.433 179.274 176.870 -0.049 0.000 1.077 65 L CA 0.604 55.427 54.840 -0.029 0.000 0.747 65 L CB -0.440 41.597 42.059 -0.036 0.000 0.896 65 L HN 0.250 nan 8.230 nan 0.000 0.432 66 L N -0.271 120.938 121.223 -0.023 0.000 2.093 66 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 66 L C 2.465 179.333 176.870 -0.005 0.000 1.085 66 L CA 1.818 56.598 54.840 -0.100 0.000 0.755 66 L CB -0.755 41.182 42.059 -0.203 0.000 0.904 66 L HN 0.280 nan 8.230 nan 0.000 0.435 67 I N -0.278 120.390 120.570 0.164 0.000 2.252 67 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 67 I C 2.147 178.279 176.117 0.024 0.000 1.102 67 I CA 1.012 62.422 61.300 0.183 0.000 1.385 67 I CB -0.287 37.792 38.000 0.132 0.000 1.064 67 I HN 0.211 nan 8.210 nan 0.000 0.414 68 D N 0.869 121.253 120.400 -0.026 0.000 2.123 68 D HA -0.179 4.460 4.640 -0.000 0.000 0.196 68 D C 2.227 178.427 176.300 -0.166 0.000 0.992 68 D CA 1.100 55.051 54.000 -0.081 0.000 0.833 68 D CB -0.263 40.488 40.800 -0.081 0.000 0.954 68 D HN 0.241 nan 8.370 nan 0.000 0.455 69 L N 0.810 121.896 121.223 -0.228 0.000 2.017 69 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 69 L C 2.366 178.894 176.870 -0.570 0.000 1.073 69 L CA 1.319 55.885 54.840 -0.458 0.000 0.745 69 L CB -0.264 41.528 42.059 -0.444 0.000 0.894 69 L HN 0.007 nan 8.230 nan 0.000 0.432 70 K N 0.419 120.658 120.400 -0.268 0.000 2.074 70 K HA -0.244 4.076 4.320 -0.000 0.000 0.209 70 K C 1.629 178.185 176.600 -0.073 0.000 1.048 70 K CA 1.807 58.046 56.287 -0.080 0.000 0.926 70 K CB -0.308 32.245 32.500 0.087 0.000 0.713 70 K HN 0.410 nan 8.250 nan 0.000 0.444 71 N N 0.991 119.639 118.700 -0.086 0.000 2.244 71 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 71 N C 2.005 177.463 175.510 -0.087 0.000 1.016 71 N CA 0.975 53.987 53.050 -0.064 0.000 0.866 71 N CB -0.145 38.311 38.487 -0.051 0.000 0.980 71 N HN 0.305 nan 8.380 nan 0.000 0.430 72 I N -0.075 120.394 120.570 -0.168 0.000 2.252 72 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 72 I C 1.832 177.915 176.117 -0.058 0.000 1.102 72 I CA 0.871 62.077 61.300 -0.157 0.000 1.385 72 I CB -0.302 37.544 38.000 -0.258 0.000 1.064 72 I HN 0.015 nan 8.210 nan 0.000 0.414 73 F N 1.178 121.063 119.950 -0.109 0.000 2.095 73 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 73 F C 2.992 178.693 175.800 -0.165 0.000 1.104 73 F CA 1.338 59.243 58.000 -0.159 0.000 1.232 73 F CB -0.430 38.390 39.000 -0.300 0.000 0.987 73 F HN 0.172 nan 8.300 nan 0.000 0.475 74 S N 0.205 115.932 115.700 0.044 0.000 2.399 74 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 74 S C 1.959 176.552 174.600 -0.010 0.000 1.022 74 S CA 0.535 58.727 58.200 -0.013 0.000 0.983 74 S CB -0.361 62.827 63.200 -0.020 0.000 0.803 74 S HN 0.243 nan 8.310 nan 0.000 0.480 75 R N 1.020 121.514 120.500 -0.010 0.000 2.073 75 R HA 0.159 4.499 4.340 -0.000 0.000 0.229 75 R C 2.264 178.551 176.300 -0.021 0.000 1.120 75 R CA 1.091 57.179 56.100 -0.020 0.000 0.967 75 R CB -0.674 29.609 30.300 -0.029 0.000 0.862 75 R HN 0.499 nan 8.270 nan 0.000 0.436 76 Q N 0.073 119.872 119.800 -0.002 0.000 2.398 76 Q HA 0.154 4.494 4.340 -0.000 0.000 0.204 76 Q C 0.526 176.517 176.000 -0.015 0.000 0.932 76 Q CA 0.502 56.298 55.803 -0.012 0.000 0.916 76 Q CB 0.521 29.268 28.738 0.014 0.000 1.024 76 Q HN 0.262 nan 8.270 nan 0.000 0.504 77 L N 2.567 123.791 121.223 0.002 0.000 2.679 77 L HA 0.217 4.557 4.340 -0.000 0.000 0.238 77 L C -1.527 175.335 176.870 -0.013 0.000 1.330 77 L CA -1.114 53.725 54.840 -0.002 0.000 0.935 77 L CB 1.033 43.099 42.059 0.010 0.000 1.243 77 L HN -0.101 nan 8.230 nan 0.000 0.484 78 P HA -0.209 nan 4.420 nan 0.000 0.217 78 P C 0.921 178.213 177.300 -0.014 0.000 1.148 78 P CA 1.433 64.520 63.100 -0.022 0.000 0.828 78 P CB 0.341 32.023 31.700 -0.030 0.000 0.783 79 K N -1.643 118.751 120.400 -0.011 0.000 2.418 79 K HA 0.065 4.384 4.320 -0.000 0.000 0.195 79 K C 1.071 177.668 176.600 -0.005 0.000 1.035 79 K CA 0.006 56.288 56.287 -0.009 0.000 1.003 79 K CB -0.281 32.214 32.500 -0.008 0.000 0.793 79 K HN 0.119 nan 8.250 nan 0.000 0.494 80 M N 2.230 121.834 119.600 0.008 0.000 2.184 80 M HA 0.150 4.629 4.480 -0.000 0.000 0.351 80 M C -2.514 173.806 176.300 0.032 0.000 1.395 80 M CA -2.797 52.524 55.300 0.035 0.000 1.117 80 M CB 0.605 33.237 32.600 0.054 0.000 1.708 80 M HN -0.248 nan 8.290 nan 0.000 0.468 81 P HA 0.017 nan 4.420 nan 0.000 0.262 81 P C -0.095 177.254 177.300 0.083 0.000 1.199 81 P CA 0.208 63.340 63.100 0.055 0.000 0.763 81 P CB 0.406 32.137 31.700 0.052 0.000 0.790 82 K N 4.061 124.485 120.400 0.041 0.000 2.147 82 K HA -0.205 4.115 4.320 -0.000 0.000 0.205 82 K C 1.727 178.359 176.600 0.053 0.000 1.049 82 K CA 1.258 57.560 56.287 0.025 0.000 0.936 82 K CB 0.041 32.547 32.500 0.011 0.000 0.722 82 K HN 0.493 nan 8.250 nan 0.000 0.446 83 E N -0.021 120.225 120.200 0.077 0.000 2.204 83 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 83 E C 1.751 178.440 176.600 0.148 0.000 0.989 83 E CA 1.073 57.527 56.400 0.090 0.000 0.824 83 E CB -0.443 29.304 29.700 0.078 0.000 0.756 83 E HN 0.482 nan 8.360 nan 0.000 0.477 84 Y N 1.538 121.862 120.300 0.041 0.000 2.220 84 Y HA -0.014 4.536 4.550 -0.000 0.000 0.291 84 Y C 2.263 178.232 175.900 0.116 0.000 1.129 84 Y CA 1.318 59.468 58.100 0.082 0.000 1.161 84 Y CB -0.205 38.311 38.460 0.093 0.000 0.997 84 Y HN -0.069 nan 8.280 nan 0.000 0.522 85 I N -1.239 119.343 120.570 0.019 0.000 2.179 85 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 85 I C 2.245 178.336 176.117 -0.044 0.000 1.088 85 I CA 1.332 62.484 61.300 -0.246 0.000 1.357 85 I CB -0.682 37.087 38.000 -0.384 0.000 1.051 85 I HN 0.040 nan 8.210 nan 0.000 0.409 86 V N 1.117 121.068 119.914 0.062 0.000 2.287 86 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 86 V C 2.577 178.810 176.094 0.231 0.000 1.053 86 V CA 2.082 64.516 62.300 0.224 0.000 1.027 86 V CB -0.754 31.151 31.823 0.136 0.000 0.646 86 V HN 0.434 nan 8.190 nan 0.000 0.447 87 K N -0.092 120.355 120.400 0.079 0.000 2.020 87 K HA -0.207 4.112 4.320 -0.000 0.000 0.212 87 K C 2.121 178.689 176.600 -0.053 0.000 1.050 87 K CA 1.939 58.244 56.287 0.030 0.000 0.929 87 K CB -0.248 32.254 32.500 0.003 0.000 0.714 87 K HN 0.411 nan 8.250 nan 0.000 0.443 88 L N 0.590 121.677 121.223 -0.226 0.000 2.072 88 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 88 L C 2.503 179.162 176.870 -0.351 0.000 1.079 88 L CA 0.696 55.242 54.840 -0.489 0.000 0.752 88 L CB -0.499 41.152 42.059 -0.681 0.000 0.906 88 L HN 0.045 nan 8.230 nan 0.000 0.436 89 V N -0.319 119.516 119.914 -0.131 0.000 2.392 89 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 89 V C 1.857 177.696 176.094 -0.426 0.000 1.059 89 V CA 1.920 64.079 62.300 -0.234 0.000 1.051 89 V CB -0.564 31.069 31.823 -0.317 0.000 0.658 89 V HN 0.287 nan 8.190 nan 0.000 0.455 90 F N 0.190 120.123 119.950 -0.027 0.000 2.693 90 F HA 0.214 4.741 4.527 -0.000 0.000 0.303 90 F C 0.979 176.764 175.800 -0.024 0.000 1.097 90 F CA -0.891 57.096 58.000 -0.022 0.000 1.330 90 F CB -0.302 38.684 39.000 -0.023 0.000 1.067 90 F HN 0.350 nan 8.300 nan 0.000 0.565 91 D N -0.148 120.302 120.400 0.082 0.000 2.383 91 D HA 0.089 4.728 4.640 -0.000 0.000 0.248 91 D C 1.383 177.706 176.300 0.039 0.000 1.170 91 D CA -0.720 53.324 54.000 0.073 0.000 0.977 91 D CB 0.566 41.422 40.800 0.093 0.000 1.120 91 D HN 0.236 nan 8.370 nan 0.000 0.481 92 R N -0.198 120.264 120.500 -0.063 0.000 2.323 92 R HA -0.040 4.300 4.340 -0.000 0.000 0.198 92 R C 0.556 176.715 176.300 -0.235 0.000 0.988 92 R CA 0.631 56.631 56.100 -0.166 0.000 1.041 92 R CB -0.328 29.831 30.300 -0.235 0.000 0.926 92 R HN 0.493 nan 8.270 nan 0.000 0.476 93 H N -0.427 118.669 119.070 0.043 0.000 2.582 93 H HA 0.159 4.714 4.556 -0.000 0.000 0.269 93 H C -0.081 175.116 175.328 -0.218 0.000 0.962 93 H CA 0.215 56.212 56.048 -0.086 0.000 1.230 93 H CB 0.140 29.832 29.762 -0.116 0.000 1.445 93 H HN 0.283 nan 8.280 nan 0.000 0.528 94 H N 0.744 119.783 119.070 -0.053 0.000 2.472 94 H HA 0.356 4.912 4.556 -0.000 0.000 0.335 94 H C 0.111 175.268 175.328 -0.284 0.000 1.136 94 H CA -0.189 55.755 56.048 -0.174 0.000 1.264 94 H CB 1.410 31.094 29.762 -0.130 0.000 1.486 94 H HN 0.173 nan 8.280 nan 0.000 0.517 95 E N 0.496 120.419 120.200 -0.462 0.000 2.336 95 E HA 0.610 4.959 4.350 -0.000 0.000 0.267 95 E C -0.884 175.381 176.600 -0.559 0.000 0.906 95 E CA -1.069 54.999 56.400 -0.553 0.000 0.781 95 E CB 2.319 31.562 29.700 -0.762 0.000 1.261 95 E HN 0.404 nan 8.360 nan 0.000 0.436 96 S N 1.449 117.036 115.700 -0.188 0.000 2.557 96 S HA 0.415 4.885 4.470 -0.000 0.000 0.291 96 S C -0.972 173.736 174.600 0.181 0.000 1.116 96 S CA -0.687 57.546 58.200 0.055 0.000 0.992 96 S CB 1.200 64.420 63.200 0.035 0.000 1.028 96 S HN 0.496 nan 8.310 nan 0.000 0.484 97 M N 5.064 124.855 119.600 0.317 0.000 2.149 97 M HA 0.605 5.085 4.480 -0.000 0.000 0.342 97 M C -0.866 175.527 176.300 0.156 0.000 1.068 97 M CA -0.677 54.771 55.300 0.247 0.000 0.991 97 M CB 0.610 33.392 32.600 0.302 0.000 1.596 97 M HN 0.561 nan 8.290 nan 0.000 0.439 98 V N 3.351 123.310 119.914 0.074 0.000 2.881 98 V HA 0.628 4.748 4.120 -0.000 0.000 0.316 98 V C -0.468 175.577 176.094 -0.083 0.000 1.070 98 V CA -0.826 61.466 62.300 -0.013 0.000 0.976 98 V CB 1.810 33.588 31.823 -0.076 0.000 1.038 98 V HN 0.867 nan 8.190 nan 0.000 0.446 99 I N 3.281 123.742 120.570 -0.181 0.000 2.291 99 I HA 0.335 4.504 4.170 -0.000 0.000 0.290 99 I C -0.708 175.175 176.117 -0.390 0.000 1.050 99 I CA -0.305 60.730 61.300 -0.443 0.000 1.245 99 I CB 1.244 39.009 38.000 -0.392 0.000 1.405 99 I HN 0.423 nan 8.210 nan 0.000 0.478 100 L N 7.949 128.927 121.223 -0.408 0.000 2.272 100 L HA 0.368 4.708 4.340 -0.000 0.000 0.289 100 L C -0.027 176.671 176.870 -0.287 0.000 1.032 100 L CA -0.105 54.570 54.840 -0.276 0.000 0.810 100 L CB 0.996 42.941 42.059 -0.190 0.000 1.205 100 L HN 0.443 nan 8.230 nan 0.000 0.422 101 K N 4.185 124.447 120.400 -0.231 0.000 2.213 101 K HA 0.351 4.671 4.320 -0.000 0.000 0.270 101 K C 0.201 176.727 176.600 -0.123 0.000 1.002 101 K CA -0.177 55.993 56.287 -0.194 0.000 0.868 101 K CB 0.351 32.739 32.500 -0.185 0.000 1.093 101 K HN 0.729 nan 8.250 nan 0.000 0.454 102 N N 3.609 122.251 118.700 -0.097 0.000 2.741 102 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 102 N C -0.961 174.513 175.510 -0.061 0.000 1.112 102 N CA 0.839 53.851 53.050 -0.064 0.000 0.750 102 N CB -0.696 37.760 38.487 -0.052 0.000 1.119 102 N HN 0.797 nan 8.380 nan 0.000 0.561 103 K N -1.825 118.530 120.400 -0.075 0.000 3.193 103 K HA -0.323 3.996 4.320 -0.000 0.000 0.294 103 K C 0.735 177.301 176.600 -0.056 0.000 1.185 103 K CA 1.703 57.953 56.287 -0.062 0.000 0.866 103 K CB -0.969 31.506 32.500 -0.040 0.000 1.227 103 K HN 0.706 nan 8.250 nan 0.000 0.467 104 Q N -0.271 119.490 119.800 -0.066 0.000 2.010 104 Q HA 0.110 4.450 4.340 -0.000 0.000 0.215 104 Q C -0.636 175.325 176.000 -0.066 0.000 0.697 104 Q CA -0.253 55.517 55.803 -0.056 0.000 0.855 104 Q CB 0.817 29.530 28.738 -0.042 0.000 1.235 104 Q HN 0.189 nan 8.270 nan 0.000 0.442 105 K N 1.672 122.023 120.400 -0.082 0.000 2.240 105 K HA 0.400 4.719 4.320 -0.000 0.000 0.271 105 K C -1.013 175.515 176.600 -0.120 0.000 1.018 105 K CA -0.340 55.894 56.287 -0.089 0.000 0.874 105 K CB 1.563 34.015 32.500 -0.080 0.000 1.098 105 K HN -0.061 nan 8.250 nan 0.000 0.458 106 V N 7.232 127.075 119.914 -0.119 0.000 2.455 106 V HA 0.092 4.211 4.120 -0.000 0.000 0.273 106 V C 1.007 177.012 176.094 -0.149 0.000 1.045 106 V CA -0.039 62.173 62.300 -0.147 0.000 0.976 106 V CB 0.706 32.441 31.823 -0.148 0.000 0.993 106 V HN 0.794 nan 8.190 nan 0.000 0.475 107 I N 1.819 122.286 120.570 -0.172 0.000 4.154 107 I HA 0.767 4.937 4.170 -0.000 0.000 0.334 107 I C 0.622 176.668 176.117 -0.118 0.000 1.371 107 I CA 0.077 61.293 61.300 -0.140 0.000 1.110 107 I CB 0.604 38.512 38.000 -0.153 0.000 1.085 107 I HN 0.655 nan 8.210 nan 0.000 0.398 108 G N -0.156 108.558 108.800 -0.144 0.000 2.313 108 G HA2 0.537 4.497 3.960 -0.000 0.000 0.296 108 G HA3 0.537 4.497 3.960 -0.000 0.000 0.296 108 G C -1.044 173.802 174.900 -0.091 0.000 1.356 108 G CA -0.146 44.894 45.100 -0.101 0.000 0.833 108 G HN 0.579 nan 8.290 nan 0.000 0.552 109 G N -1.491 107.313 108.800 0.007 0.000 2.322 109 G HA2 0.589 4.549 3.960 -0.000 0.000 0.295 109 G HA3 0.589 4.549 3.960 -0.000 0.000 0.295 109 G C -1.901 173.183 174.900 0.306 0.000 1.369 109 G CA -0.492 44.665 45.100 0.096 0.000 0.821 109 G HN 1.032 nan 8.290 nan 0.000 0.536 110 I N -0.006 120.743 120.570 0.298 0.000 2.499 110 I HA 0.430 4.599 4.170 -0.000 0.000 0.288 110 I C -0.486 175.845 176.117 0.356 0.000 1.048 110 I CA -0.734 60.725 61.300 0.265 0.000 1.062 110 I CB 2.173 40.114 38.000 -0.098 0.000 1.238 110 I HN 0.624 nan 8.210 nan 0.000 0.426 111 C N 8.258 127.757 119.300 0.332 0.000 2.281 111 C HA 0.776 5.236 4.460 -0.000 0.000 0.325 111 C C -0.311 174.799 174.990 0.200 0.000 1.282 111 C CA -0.522 58.648 59.018 0.253 0.000 1.640 111 C CB -0.729 27.193 27.740 0.304 0.000 2.288 111 C HN 0.660 nan 8.230 nan 0.000 0.507 112 F N 3.590 123.584 119.950 0.074 0.000 2.640 112 F HA 0.783 5.310 4.527 -0.000 0.000 0.324 112 F C -0.595 175.226 175.800 0.034 0.000 1.077 112 F CA -1.258 56.788 58.000 0.078 0.000 0.965 112 F CB 1.215 40.305 39.000 0.150 0.000 1.351 112 F HN 0.581 nan 8.300 nan 0.000 0.487 113 R N 1.755 122.324 120.500 0.115 0.000 2.483 113 R HA 0.340 4.680 4.340 -0.000 0.000 0.303 113 R C -1.516 174.804 176.300 0.033 0.000 0.987 113 R CA -0.487 55.485 56.100 -0.213 0.000 0.881 113 R CB 1.593 31.522 30.300 -0.618 0.000 1.177 113 R HN 0.923 nan 8.270 nan 0.000 0.451 114 Q N 3.202 123.010 119.800 0.012 0.000 2.288 114 Q HA 0.150 4.489 4.340 -0.000 0.000 0.254 114 Q C -1.118 174.731 176.000 -0.251 0.000 0.932 114 Q CA -0.137 55.700 55.803 0.056 0.000 0.902 114 Q CB 1.419 30.223 28.738 0.110 0.000 1.203 114 Q HN 0.544 nan 8.270 nan 0.000 0.415 115 Y N 1.821 122.045 120.300 -0.127 0.000 2.919 115 Y HA 0.174 4.723 4.550 -0.001 0.000 0.341 115 Y C 0.841 176.504 175.900 -0.394 0.000 1.045 115 Y CA -0.491 57.410 58.100 -0.330 0.000 1.218 115 Y CB 0.506 38.564 38.460 -0.671 0.000 1.137 115 Y HN 0.571 nan 8.280 nan 0.000 0.577 116 K N 1.064 121.376 120.400 -0.146 0.000 2.034 116 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 116 K C -0.784 175.732 176.600 -0.139 0.000 1.051 116 K CA 2.003 58.220 56.287 -0.117 0.000 0.931 116 K CB -1.081 31.378 32.500 -0.069 0.000 0.715 116 K HN 0.416 nan 8.250 nan 0.000 0.446 117 P HA -0.129 nan 4.420 nan 0.000 0.217 117 P C 0.847 178.039 177.300 -0.181 0.000 1.150 117 P CA 1.232 64.261 63.100 -0.118 0.000 0.832 117 P CB 0.118 31.773 31.700 -0.076 0.000 0.787 118 Q N -1.168 118.418 119.800 -0.357 0.000 2.378 118 Q HA 0.093 4.433 4.340 -0.000 0.000 0.205 118 Q C 0.277 176.077 176.000 -0.333 0.000 0.954 118 Q CA 0.317 55.829 55.803 -0.485 0.000 0.901 118 Q CB -0.390 27.657 28.738 -1.151 0.000 0.981 118 Q HN 0.095 nan 8.270 nan 0.000 0.483 119 R N -0.363 119.974 120.500 -0.271 0.000 3.531 119 R HA -0.165 4.175 4.340 -0.000 0.000 0.280 119 R C -1.140 175.202 176.300 0.069 0.000 1.130 119 R CA 0.796 56.844 56.100 -0.087 0.000 0.757 119 R CB -2.661 27.637 30.300 -0.005 0.000 1.218 119 R HN 0.305 nan 8.270 nan 0.000 0.454 120 F N -2.660 117.337 119.950 0.077 0.000 2.626 120 F HA 0.881 5.408 4.527 -0.000 0.000 0.311 120 F C -0.799 175.105 175.800 0.174 0.000 1.088 120 F CA -1.327 56.737 58.000 0.106 0.000 0.949 120 F CB 1.473 40.525 39.000 0.088 0.000 1.322 120 F HN -0.017 nan 8.300 nan 0.000 0.461 121 A N 1.112 124.241 122.820 0.515 0.000 2.449 121 A HA 0.652 4.972 4.320 -0.000 0.000 0.302 121 A C -1.453 176.392 177.584 0.436 0.000 1.048 121 A CA -0.696 51.638 52.037 0.495 0.000 0.708 121 A CB 1.666 20.894 19.000 0.380 0.000 1.274 121 A HN 0.955 nan 8.150 nan 0.000 0.410 122 E N 1.469 121.939 120.200 0.450 0.000 2.191 122 E HA 0.529 4.879 4.350 -0.000 0.000 0.278 122 E C -1.331 175.429 176.600 0.268 0.000 0.972 122 E CA -0.535 56.037 56.400 0.285 0.000 0.804 122 E CB 1.450 31.319 29.700 0.282 0.000 1.110 122 E HN 0.376 nan 8.360 nan 0.000 0.394 123 V N 4.986 125.003 119.914 0.172 0.000 2.353 123 V HA 0.176 4.296 4.120 -0.000 0.000 0.264 123 V C 0.929 177.007 176.094 -0.028 0.000 1.049 123 V CA 0.331 62.694 62.300 0.106 0.000 0.896 123 V CB 0.432 32.307 31.823 0.088 0.000 1.025 123 V HN 0.902 nan 8.190 nan 0.000 0.475 124 A N 5.430 128.180 122.820 -0.117 0.000 1.855 124 A HA 0.307 4.627 4.320 -0.000 0.000 0.213 124 A C 0.562 177.642 177.584 -0.840 0.000 1.195 124 A CA 1.069 52.801 52.037 -0.509 0.000 0.610 124 A CB 0.079 18.692 19.000 -0.645 0.000 0.837 124 A HN 0.593 nan 8.150 nan 0.000 0.444 125 F N -2.014 117.789 119.950 -0.246 0.000 2.588 125 F HA 0.645 5.172 4.527 -0.000 0.000 0.310 125 F C -0.805 174.736 175.800 -0.432 0.000 1.082 125 F CA -1.093 56.556 58.000 -0.585 0.000 0.929 125 F CB 2.306 40.418 39.000 -1.481 0.000 1.254 125 F HN 0.083 nan 8.300 nan 0.000 0.455 126 L N 2.668 123.878 121.223 -0.022 0.000 2.526 126 L HA 0.943 5.283 4.340 -0.000 0.000 0.263 126 L C -1.508 175.496 176.870 0.223 0.000 0.943 126 L CA -0.537 54.419 54.840 0.194 0.000 0.859 126 L CB 1.508 43.669 42.059 0.170 0.000 1.313 126 L HN 0.854 nan 8.230 nan 0.000 0.406 127 A N 3.465 126.473 122.820 0.313 0.000 2.583 127 A HA 0.798 5.118 4.320 -0.000 0.000 0.292 127 A C -2.056 175.569 177.584 0.068 0.000 1.045 127 A CA -0.422 51.707 52.037 0.154 0.000 0.672 127 A CB 1.438 20.592 19.000 0.256 0.000 1.283 127 A HN 0.738 nan 8.150 nan 0.000 0.419 128 V N 0.702 120.619 119.914 0.005 0.000 2.656 128 V HA 0.624 4.744 4.120 -0.000 0.000 0.307 128 V C 0.718 176.808 176.094 -0.007 0.000 1.051 128 V CA -0.336 61.969 62.300 0.009 0.000 0.893 128 V CB 1.864 33.712 31.823 0.043 0.000 0.999 128 V HN 1.117 nan 8.190 nan 0.000 0.426 129 T N 3.200 117.743 114.554 -0.019 0.000 2.937 129 T HA 0.253 4.603 4.350 -0.000 0.000 0.316 129 T C 1.455 176.150 174.700 -0.008 0.000 1.079 129 T CA 0.517 62.601 62.100 -0.027 0.000 1.131 129 T CB 1.047 69.891 68.868 -0.041 0.000 1.000 129 T HN 1.001 nan 8.240 nan 0.000 0.549 130 A N 4.752 127.560 122.820 -0.019 0.000 1.903 130 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 130 A C 2.070 179.651 177.584 -0.005 0.000 1.191 130 A CA 2.166 54.193 52.037 -0.018 0.000 0.638 130 A CB -0.711 18.274 19.000 -0.025 0.000 0.823 130 A HN 0.987 nan 8.150 nan 0.000 0.451 131 N N -0.831 117.868 118.700 -0.000 0.000 2.571 131 N HA -0.072 4.668 4.740 -0.000 0.000 0.189 131 N C 0.225 175.753 175.510 0.031 0.000 1.154 131 N CA 0.881 53.936 53.050 0.008 0.000 0.907 131 N CB -0.016 38.473 38.487 0.004 0.000 0.977 131 N HN 0.521 nan 8.380 nan 0.000 0.449 132 E N 0.209 120.440 120.200 0.052 0.000 2.714 132 E HA 0.140 4.490 4.350 -0.000 0.000 0.219 132 E C -0.139 176.516 176.600 0.092 0.000 0.979 132 E CA -0.115 56.358 56.400 0.123 0.000 1.092 132 E CB 0.692 30.517 29.700 0.209 0.000 1.049 132 E HN 0.515 nan 8.360 nan 0.000 0.487 133 Q N 0.141 119.957 119.800 0.028 0.000 2.317 133 Q HA 0.244 4.583 4.340 -0.000 0.000 0.229 133 Q C 0.655 176.629 176.000 -0.044 0.000 0.984 133 Q CA -0.297 55.504 55.803 -0.002 0.000 0.911 133 Q CB 1.580 30.312 28.738 -0.010 0.000 1.217 133 Q HN -0.141 nan 8.270 nan 0.000 0.501 134 V N 0.203 120.089 119.914 -0.047 0.000 5.117 134 V HA -0.303 3.817 4.120 -0.000 0.000 0.285 134 V C 0.376 176.401 176.094 -0.116 0.000 0.490 134 V CA 1.677 63.945 62.300 -0.054 0.000 0.728 134 V CB -2.110 29.697 31.823 -0.027 0.000 0.597 134 V HN 0.882 nan 8.190 nan 0.000 1.265 135 R N -0.454 119.911 120.500 -0.226 0.000 2.572 135 R HA 0.487 4.827 4.340 -0.000 0.000 0.370 135 R C 1.556 177.584 176.300 -0.454 0.000 1.005 135 R CA 0.388 56.248 56.100 -0.399 0.000 1.146 135 R CB 1.302 31.211 30.300 -0.652 0.000 1.390 135 R HN 0.956 nan 8.270 nan 0.000 0.553 136 G N 0.750 109.421 108.800 -0.216 0.000 2.176 136 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.253 136 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.253 136 G C 0.690 175.647 174.900 0.096 0.000 0.979 136 G CA 0.347 45.413 45.100 -0.057 0.000 0.641 136 G HN 0.454 nan 8.290 nan 0.000 0.530 137 Y N 0.430 120.797 120.300 0.111 0.000 2.181 137 Y HA 0.008 4.557 4.550 -0.000 0.000 0.288 137 Y C 3.108 179.112 175.900 0.173 0.000 1.146 137 Y CA 0.785 58.982 58.100 0.161 0.000 1.164 137 Y CB -0.346 38.180 38.460 0.109 0.000 0.982 137 Y HN 0.316 nan 8.280 nan 0.000 0.515 138 G N -0.379 108.580 108.800 0.264 0.000 2.469 138 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 138 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 138 G C 1.645 176.726 174.900 0.302 0.000 1.150 138 G CA 1.722 46.938 45.100 0.194 0.000 0.763 138 G HN 0.289 nan 8.290 nan 0.000 0.561 139 T N 0.196 114.909 114.554 0.266 0.000 2.812 139 T HA -0.011 4.338 4.350 -0.000 0.000 0.264 139 T C 2.502 177.289 174.700 0.144 0.000 1.042 139 T CA 0.879 63.099 62.100 0.199 0.000 1.140 139 T CB -0.095 68.852 68.868 0.132 0.000 0.870 139 T HN 0.229 nan 8.240 nan 0.000 0.445 140 R N 0.359 120.950 120.500 0.152 0.000 2.096 140 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 140 R C 2.356 178.576 176.300 -0.133 0.000 1.127 140 R CA 0.981 57.095 56.100 0.024 0.000 0.968 140 R CB -0.532 29.862 30.300 0.157 0.000 0.861 140 R HN 0.233 nan 8.270 nan 0.000 0.440 141 L N 0.460 121.763 121.223 0.133 0.000 2.017 141 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 141 L C 2.254 179.213 176.870 0.148 0.000 1.073 141 L CA 1.767 56.723 54.840 0.194 0.000 0.745 141 L CB -0.428 41.828 42.059 0.330 0.000 0.894 141 L HN 0.099 nan 8.230 nan 0.000 0.432 142 M N -0.024 119.692 119.600 0.194 0.000 2.117 142 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 142 M C 1.913 178.307 176.300 0.156 0.000 1.065 142 M CA 1.616 57.057 55.300 0.235 0.000 1.114 142 M CB -0.751 31.988 32.600 0.231 0.000 1.361 142 M HN 0.349 nan 8.290 nan 0.000 0.408 143 N N 0.168 118.911 118.700 0.072 0.000 2.120 143 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 143 N C 1.586 177.087 175.510 -0.015 0.000 1.024 143 N CA 1.130 54.203 53.050 0.039 0.000 0.852 143 N CB -0.360 38.144 38.487 0.029 0.000 1.003 143 N HN 0.354 nan 8.380 nan 0.000 0.424 144 K N 0.472 120.813 120.400 -0.099 0.000 2.097 144 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 144 K C 1.989 178.606 176.600 0.028 0.000 1.049 144 K CA 0.490 56.708 56.287 -0.116 0.000 0.933 144 K CB -0.660 31.637 32.500 -0.339 0.000 0.717 144 K HN 0.252 nan 8.250 nan 0.000 0.442 145 F N 2.313 122.218 119.950 -0.074 0.000 2.146 145 F HA -0.190 4.336 4.527 -0.000 0.000 0.298 145 F C 2.111 177.830 175.800 -0.135 0.000 1.096 145 F CA 1.443 59.390 58.000 -0.088 0.000 1.275 145 F CB 0.144 39.102 39.000 -0.071 0.000 1.008 145 F HN -0.074 nan 8.300 nan 0.000 0.480 146 K N -0.056 120.172 120.400 -0.286 0.000 2.057 146 K HA -0.242 4.077 4.320 -0.000 0.000 0.207 146 K C 1.706 178.001 176.600 -0.508 0.000 1.049 146 K CA 1.892 57.818 56.287 -0.602 0.000 0.931 146 K CB -0.483 31.522 32.500 -0.824 0.000 0.714 146 K HN 0.332 nan 8.250 nan 0.000 0.440 147 D N 0.313 120.587 120.400 -0.210 0.000 2.117 147 D HA -0.216 4.423 4.640 -0.000 0.000 0.197 147 D C 1.967 178.214 176.300 -0.088 0.000 0.987 147 D CA 1.156 55.131 54.000 -0.041 0.000 0.829 147 D CB 0.066 40.892 40.800 0.042 0.000 0.961 147 D HN 0.263 nan 8.370 nan 0.000 0.460 148 H N -0.477 118.464 119.070 -0.214 0.000 2.321 148 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 148 H C 1.935 177.085 175.328 -0.296 0.000 1.087 148 H CA 1.247 57.174 56.048 -0.202 0.000 1.319 148 H CB 0.034 29.695 29.762 -0.168 0.000 1.379 148 H HN 0.181 nan 8.280 nan 0.000 0.501 149 M N 0.761 120.034 119.600 -0.545 0.000 2.108 149 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 149 M C 2.445 178.502 176.300 -0.405 0.000 1.066 149 M CA 1.369 56.324 55.300 -0.575 0.000 1.107 149 M CB -1.146 31.016 32.600 -0.729 0.000 1.356 149 M HN 0.449 nan 8.290 nan 0.000 0.406 150 Q N 0.737 120.331 119.800 -0.342 0.000 2.096 150 Q HA -0.194 4.145 4.340 -0.000 0.000 0.204 150 Q C 1.843 177.736 176.000 -0.178 0.000 0.982 150 Q CA 1.658 57.330 55.803 -0.217 0.000 0.850 150 Q CB 0.051 28.741 28.738 -0.080 0.000 0.901 150 Q HN 0.461 nan 8.270 nan 0.000 0.422 151 K N -0.373 119.912 120.400 -0.191 0.000 2.211 151 K HA -0.086 4.233 4.320 -0.000 0.000 0.203 151 K C 1.808 178.285 176.600 -0.204 0.000 1.050 151 K CA 0.790 56.979 56.287 -0.163 0.000 0.945 151 K CB 0.195 32.613 32.500 -0.136 0.000 0.732 151 K HN 0.241 nan 8.250 nan 0.000 0.451 152 Q N 0.567 120.185 119.800 -0.304 0.000 2.365 152 Q HA -0.019 4.321 4.340 -0.000 0.000 0.203 152 Q C -0.209 175.688 176.000 -0.173 0.000 0.929 152 Q CA 0.145 55.794 55.803 -0.257 0.000 0.948 152 Q CB 0.053 28.588 28.738 -0.338 0.000 1.043 152 Q HN 0.258 nan 8.270 nan 0.000 0.505 153 N N 0.412 119.012 118.700 -0.167 0.000 2.758 153 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 153 N C -1.201 174.228 175.510 -0.136 0.000 1.076 153 N CA 0.193 53.163 53.050 -0.133 0.000 0.696 153 N CB -0.840 37.592 38.487 -0.092 0.000 0.979 153 N HN 0.109 nan 8.380 nan 0.000 0.550 154 I N 0.895 121.358 120.570 -0.178 0.000 2.331 154 I HA 0.140 4.309 4.170 -0.000 0.000 0.292 154 I C 1.527 177.523 176.117 -0.201 0.000 0.998 154 I CA -0.049 61.163 61.300 -0.147 0.000 1.267 154 I CB 1.464 39.367 38.000 -0.163 0.000 1.386 154 I HN 0.347 nan 8.210 nan 0.000 0.476 155 E N 4.971 125.093 120.200 -0.130 0.000 2.216 155 E HA 0.024 4.374 4.350 -0.000 0.000 0.192 155 E C -0.695 175.620 176.600 -0.475 0.000 0.973 155 E CA 0.685 56.910 56.400 -0.293 0.000 0.851 155 E CB 0.554 30.196 29.700 -0.097 0.000 0.804 155 E HN 0.554 nan 8.360 nan 0.000 0.477 156 Y N -0.536 119.752 120.300 -0.020 0.000 2.534 156 Y HA 0.434 4.984 4.550 -0.001 0.000 0.345 156 Y C -0.660 175.215 175.900 -0.041 0.000 1.031 156 Y CA -0.959 57.116 58.100 -0.042 0.000 1.022 156 Y CB 1.647 40.108 38.460 0.003 0.000 1.292 156 Y HN -0.178 nan 8.280 nan 0.000 0.459 157 L N 3.848 125.093 121.223 0.037 0.000 2.346 157 L HA 0.688 5.028 4.340 -0.000 0.000 0.274 157 L C -1.067 175.801 176.870 -0.003 0.000 1.007 157 L CA -0.779 54.102 54.840 0.068 0.000 0.818 157 L CB 1.928 44.042 42.059 0.092 0.000 1.284 157 L HN 0.449 nan 8.230 nan 0.000 0.424 158 L N 1.687 122.911 121.223 0.002 0.000 2.401 158 L HA 0.752 5.092 4.340 -0.000 0.000 0.266 158 L C -0.512 176.276 176.870 -0.136 0.000 0.991 158 L CA -0.329 54.390 54.840 -0.201 0.000 0.818 158 L CB 2.521 44.286 42.059 -0.490 0.000 1.321 158 L HN 0.558 nan 8.230 nan 0.000 0.413 159 T N 0.468 114.853 114.554 -0.282 0.000 2.942 159 T HA 0.453 4.803 4.350 -0.000 0.000 0.327 159 T C -1.741 172.689 174.700 -0.450 0.000 1.360 159 T CA -0.378 61.526 62.100 -0.328 0.000 1.055 159 T CB 0.884 69.444 68.868 -0.514 0.000 1.261 159 T HN 0.268 nan 8.240 nan 0.000 0.485 160 Y N 2.283 122.448 120.300 -0.226 0.000 2.367 160 Y HA 0.630 5.180 4.550 -0.000 0.000 0.342 160 Y C 0.719 176.514 175.900 -0.174 0.000 0.979 160 Y CA -0.378 57.624 58.100 -0.163 0.000 1.161 160 Y CB 1.163 39.554 38.460 -0.116 0.000 1.155 160 Y HN 0.790 nan 8.280 nan 0.000 0.503 161 A N 2.776 125.564 122.820 -0.054 0.000 2.306 161 A HA 0.504 4.824 4.320 -0.000 0.000 0.330 161 A C -0.797 176.857 177.584 0.117 0.000 1.146 161 A CA -0.933 51.121 52.037 0.028 0.000 0.827 161 A CB 0.381 19.401 19.000 0.034 0.000 1.178 161 A HN 0.799 nan 8.150 nan 0.000 0.490 162 D N 0.985 121.483 120.400 0.165 0.000 2.304 162 D HA 0.145 4.785 4.640 -0.000 0.000 0.250 162 D C 0.630 177.039 176.300 0.183 0.000 1.107 162 D CA -0.607 53.484 54.000 0.151 0.000 0.885 162 D CB 0.563 41.450 40.800 0.144 0.000 1.192 162 D HN 0.362 nan 8.370 nan 0.000 0.436 163 N N 1.420 120.210 118.700 0.149 0.000 2.139 163 N HA -0.272 4.467 4.740 -0.000 0.000 0.199 163 N C 1.064 176.666 175.510 0.153 0.000 1.003 163 N CA 1.175 54.303 53.050 0.130 0.000 0.892 163 N CB -0.412 38.137 38.487 0.103 0.000 1.039 163 N HN 0.547 nan 8.380 nan 0.000 0.461 164 F N 0.877 120.867 119.950 0.067 0.000 2.325 164 F HA 0.097 4.624 4.527 -0.000 0.000 0.299 164 F C 2.180 178.029 175.800 0.083 0.000 1.090 164 F CA 0.754 58.791 58.000 0.062 0.000 1.392 164 F CB -0.101 38.925 39.000 0.045 0.000 1.053 164 F HN 0.023 nan 8.300 nan 0.000 0.521 165 A N -0.162 122.879 122.820 0.369 0.000 2.081 165 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 165 A C 2.178 179.971 177.584 0.349 0.000 1.158 165 A CA 0.638 52.878 52.037 0.338 0.000 0.724 165 A CB -0.888 18.331 19.000 0.363 0.000 0.826 165 A HN 0.379 nan 8.150 nan 0.000 0.463 166 I N 0.260 120.996 120.570 0.277 0.000 2.143 166 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 166 I C 2.668 178.898 176.117 0.189 0.000 1.068 166 I CA 1.507 62.948 61.300 0.235 0.000 1.326 166 I CB -0.709 37.370 38.000 0.132 0.000 1.028 166 I HN 0.395 nan 8.210 nan 0.000 0.412 167 G N -0.287 108.583 108.800 0.117 0.000 2.442 167 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.219 167 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.219 167 G C 1.589 176.526 174.900 0.062 0.000 1.141 167 G CA 0.955 46.095 45.100 0.067 0.000 0.763 167 G HN 0.450 nan 8.290 nan 0.000 0.554 168 Y N 0.724 120.996 120.300 -0.047 0.000 2.163 168 Y HA -0.006 4.544 4.550 -0.000 0.000 0.288 168 Y C 2.352 178.106 175.900 -0.244 0.000 1.136 168 Y CA 1.364 59.359 58.100 -0.176 0.000 1.147 168 Y CB -0.419 37.853 38.460 -0.314 0.000 0.987 168 Y HN 0.177 nan 8.280 nan 0.000 0.509 169 F N 0.649 120.462 119.950 -0.228 0.000 2.134 169 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 169 F C 2.389 178.117 175.800 -0.120 0.000 1.097 169 F CA 1.711 59.468 58.000 -0.406 0.000 1.264 169 F CB -0.356 38.375 39.000 -0.448 0.000 1.001 169 F HN -0.085 nan 8.300 nan 0.000 0.479 170 K N 0.168 120.644 120.400 0.128 0.000 2.103 170 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 170 K C 1.992 178.630 176.600 0.063 0.000 1.048 170 K CA 1.405 57.768 56.287 0.127 0.000 0.930 170 K CB -0.174 32.380 32.500 0.090 0.000 0.716 170 K HN -0.012 nan 8.250 nan 0.000 0.444 171 K N 0.656 121.036 120.400 -0.034 0.000 2.147 171 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 171 K C 1.526 178.089 176.600 -0.063 0.000 1.049 171 K CA 1.194 57.443 56.287 -0.064 0.000 0.936 171 K CB 0.229 32.657 32.500 -0.119 0.000 0.722 171 K HN 0.015 nan 8.250 nan 0.000 0.446 172 Q N -0.930 118.810 119.800 -0.100 0.000 2.322 172 Q HA 0.197 4.537 4.340 -0.000 0.000 0.203 172 Q C 0.709 176.845 176.000 0.227 0.000 0.923 172 Q CA 0.756 56.575 55.803 0.026 0.000 0.949 172 Q CB 0.847 29.548 28.738 -0.062 0.000 1.039 172 Q HN 0.480 nan 8.270 nan 0.000 0.496 173 G N 0.308 109.224 108.800 0.193 0.000 2.157 173 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.239 173 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.239 173 G C -0.170 174.821 174.900 0.153 0.000 0.982 173 G CA -0.369 44.819 45.100 0.147 0.000 0.650 173 G HN 0.256 nan 8.290 nan 0.000 0.527 174 F N 0.803 120.793 119.950 0.068 0.000 2.382 174 F HA 0.706 5.233 4.527 -0.000 0.000 0.331 174 F C 0.947 176.782 175.800 0.059 0.000 1.121 174 F CA 0.463 58.504 58.000 0.069 0.000 1.183 174 F CB 1.768 40.828 39.000 0.100 0.000 1.207 174 F HN 0.056 nan 8.300 nan 0.000 0.555 175 T N 0.770 115.446 114.554 0.204 0.000 2.896 175 T HA 0.317 4.667 4.350 -0.000 0.000 0.297 175 T C 0.543 175.341 174.700 0.164 0.000 1.108 175 T CA -0.752 61.440 62.100 0.153 0.000 1.004 175 T CB 1.436 70.371 68.868 0.112 0.000 1.159 175 T HN 0.649 nan 8.240 nan 0.000 0.499 176 K N 0.743 121.223 120.400 0.133 0.000 2.228 176 K HA 0.124 4.444 4.320 -0.000 0.000 0.202 176 K C 0.804 177.467 176.600 0.105 0.000 1.051 176 K CA 0.363 56.720 56.287 0.116 0.000 0.960 176 K CB 0.212 32.746 32.500 0.057 0.000 0.743 176 K HN 0.575 nan 8.250 nan 0.000 0.458 177 E N 1.265 121.531 120.200 0.110 0.000 2.283 177 E HA 0.054 4.403 4.350 -0.000 0.000 0.278 177 E C -1.051 175.692 176.600 0.239 0.000 1.027 177 E CA -0.214 56.229 56.400 0.071 0.000 0.843 177 E CB 0.604 30.331 29.700 0.045 0.000 1.062 177 E HN 0.206 nan 8.360 nan 0.000 0.401 178 H N 3.309 122.370 119.070 -0.015 0.000 2.457 178 H HA 0.210 4.766 4.556 -0.000 0.000 0.335 178 H C 0.610 175.912 175.328 -0.043 0.000 1.115 178 H CA -0.785 55.241 56.048 -0.037 0.000 1.219 178 H CB 1.758 31.500 29.762 -0.033 0.000 1.471 178 H HN 0.486 nan 8.280 nan 0.000 0.491 179 R N 2.912 123.445 120.500 0.055 0.000 2.280 179 R HA 0.116 4.456 4.340 -0.000 0.000 0.195 179 R C 0.068 176.312 176.300 -0.094 0.000 0.935 179 R CA 0.130 56.235 56.100 0.008 0.000 1.033 179 R CB 0.443 30.780 30.300 0.062 0.000 0.964 179 R HN 0.550 nan 8.270 nan 0.000 0.489 180 M N 2.921 122.385 119.600 -0.226 0.000 2.180 180 M HA 0.392 4.872 4.480 -0.000 0.000 0.350 180 M C -2.263 174.005 176.300 -0.053 0.000 1.125 180 M CA -2.369 52.739 55.300 -0.320 0.000 1.031 180 M CB 1.619 33.791 32.600 -0.712 0.000 1.623 180 M HN -0.163 nan 8.290 nan 0.000 0.451 181 P HA -0.022 nan 4.420 nan 0.000 0.268 181 P C -0.376 176.853 177.300 -0.118 0.000 1.204 181 P CA 0.148 63.220 63.100 -0.047 0.000 0.768 181 P CB 0.792 32.453 31.700 -0.065 0.000 0.842 182 Q N 2.995 122.698 119.800 -0.161 0.000 2.096 182 Q HA -0.253 4.087 4.340 -0.000 0.000 0.208 182 Q C 1.856 177.359 176.000 -0.828 0.000 0.993 182 Q CA 2.559 58.037 55.803 -0.543 0.000 0.862 182 Q CB -0.180 28.352 28.738 -0.343 0.000 0.915 182 Q HN 0.628 nan 8.270 nan 0.000 0.416 183 E N 0.182 120.129 120.200 -0.422 0.000 2.219 183 E HA -0.273 4.076 4.350 -0.000 0.000 0.198 183 E C 1.921 178.375 176.600 -0.243 0.000 0.998 183 E CA 1.439 57.655 56.400 -0.306 0.000 0.818 183 E CB -0.291 29.311 29.700 -0.162 0.000 0.741 183 E HN 0.323 nan 8.360 nan 0.000 0.477 184 K N 0.833 121.099 120.400 -0.224 0.000 2.057 184 K HA -0.127 4.192 4.320 -0.000 0.000 0.206 184 K C 1.958 178.622 176.600 0.106 0.000 1.050 184 K CA 1.770 58.041 56.287 -0.026 0.000 0.935 184 K CB -0.192 32.318 32.500 0.017 0.000 0.715 184 K HN 0.558 nan 8.250 nan 0.000 0.439 185 W N 1.317 122.573 121.300 -0.073 0.000 2.996 185 W HA 0.195 4.854 4.660 -0.001 0.000 0.270 185 W C 0.099 176.672 176.519 0.091 0.000 1.280 185 W CA -0.631 56.625 57.345 -0.147 0.000 1.549 185 W CB -0.402 28.636 29.460 -0.704 0.000 1.079 185 W HN -0.181 nan 8.180 nan 0.000 0.629 186 K N 2.432 122.572 120.400 -0.434 0.000 2.472 186 K HA 0.205 4.524 4.320 -0.000 0.000 0.280 186 K C 0.977 177.530 176.600 -0.079 0.000 1.028 186 K CA 1.892 57.969 56.287 -0.350 0.000 1.045 186 K CB 0.152 32.335 32.500 -0.528 0.000 0.902 186 K HN 0.382 nan 8.250 nan 0.000 0.478 187 G N 3.011 111.773 108.800 -0.063 0.000 2.232 187 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.226 187 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.226 187 G C 0.518 175.234 174.900 -0.306 0.000 0.996 187 G CA 0.312 45.282 45.100 -0.216 0.000 0.626 187 G HN 0.596 nan 8.290 nan 0.000 0.509 188 Y N -0.001 120.350 120.300 0.085 0.000 2.576 188 Y HA 0.558 5.108 4.550 -0.000 0.000 0.282 188 Y C 1.617 177.499 175.900 -0.029 0.000 1.139 188 Y CA -0.054 58.060 58.100 0.022 0.000 1.265 188 Y CB 0.555 38.953 38.460 -0.102 0.000 1.376 188 Y HN 0.198 nan 8.280 nan 0.000 0.511 189 I N 1.715 122.414 120.570 0.216 0.000 2.359 189 I HA 0.174 4.344 4.170 -0.000 0.000 0.294 189 I C -0.099 176.188 176.117 0.283 0.000 0.987 189 I CA -0.942 60.471 61.300 0.188 0.000 1.225 189 I CB 1.549 39.552 38.000 0.004 0.000 1.366 189 I HN -0.018 nan 8.210 nan 0.000 0.466 190 K N 4.385 124.886 120.400 0.168 0.000 2.448 190 K HA -0.047 4.273 4.320 -0.000 0.000 0.278 190 K C -0.312 176.271 176.600 -0.029 0.000 1.009 190 K CA 0.011 56.263 56.287 -0.058 0.000 0.995 190 K CB 0.444 32.731 32.500 -0.355 0.000 0.917 190 K HN 0.425 nan 8.250 nan 0.000 0.481 191 D N 4.260 124.640 120.400 -0.033 0.000 2.456 191 D HA 0.111 4.751 4.640 -0.000 0.000 0.219 191 D C -1.408 174.831 176.300 -0.102 0.000 1.126 191 D CA -0.217 53.886 54.000 0.170 0.000 0.890 191 D CB -0.027 40.915 40.800 0.237 0.000 1.025 191 D HN 0.322 nan 8.370 nan 0.000 0.511 192 Y N 1.881 122.238 120.300 0.095 0.000 2.326 192 Y HA 0.206 4.755 4.550 -0.000 0.000 0.337 192 Y C 1.141 177.090 175.900 0.081 0.000 1.023 192 Y CA -0.704 57.370 58.100 -0.042 0.000 1.143 192 Y CB 1.499 39.752 38.460 -0.346 0.000 1.183 192 Y HN 0.270 nan 8.280 nan 0.000 0.485 193 D N 1.642 122.155 120.400 0.187 0.000 2.363 193 D HA 0.046 4.686 4.640 -0.000 0.000 0.226 193 D C 1.385 177.764 176.300 0.132 0.000 1.020 193 D CA 0.660 54.747 54.000 0.144 0.000 0.892 193 D CB 0.320 41.173 40.800 0.089 0.000 0.900 193 D HN 0.793 nan 8.370 nan 0.000 0.531 194 G N -0.353 108.529 108.800 0.137 0.000 4.331 194 G HA2 0.532 4.492 3.960 -0.000 0.000 0.299 194 G HA3 0.532 4.492 3.960 -0.000 0.000 0.299 194 G C 0.182 175.127 174.900 0.074 0.000 1.158 194 G CA -0.305 44.845 45.100 0.085 0.000 0.916 194 G HN 0.263 nan 8.290 nan 0.000 0.553 195 G N -0.961 107.934 108.800 0.157 0.000 2.708 195 G HA2 0.518 4.477 3.960 -0.000 0.000 0.289 195 G HA3 0.518 4.477 3.960 -0.000 0.000 0.289 195 G C -1.181 173.876 174.900 0.262 0.000 1.416 195 G CA -0.455 44.766 45.100 0.202 0.000 0.829 195 G HN 0.029 nan 8.290 nan 0.000 0.480 196 T N 1.450 116.122 114.554 0.196 0.000 2.853 196 T HA 0.328 4.678 4.350 -0.000 0.000 0.317 196 T C -0.293 174.362 174.700 -0.075 0.000 1.059 196 T CA -0.243 61.904 62.100 0.079 0.000 0.954 196 T CB 0.937 69.839 68.868 0.055 0.000 0.994 196 T HN 0.385 nan 8.240 nan 0.000 0.479 197 L N 5.435 126.535 121.223 -0.205 0.000 2.433 197 L HA 0.420 4.760 4.340 -0.000 0.000 0.275 197 L C -0.267 176.514 176.870 -0.148 0.000 1.128 197 L CA 0.495 55.023 54.840 -0.520 0.000 0.875 197 L CB -0.239 41.489 42.059 -0.553 0.000 1.171 197 L HN 0.613 nan 8.230 nan 0.000 0.463 198 M N 4.702 124.154 119.600 -0.247 0.000 2.508 198 M HA 0.463 4.943 4.480 -0.000 0.000 0.327 198 M C -0.384 175.838 176.300 -0.129 0.000 1.160 198 M CA -0.455 54.808 55.300 -0.062 0.000 0.980 198 M CB 2.048 34.637 32.600 -0.017 0.000 1.693 198 M HN 0.557 nan 8.290 nan 0.000 0.452 199 E N 1.122 121.249 120.200 -0.122 0.000 2.288 199 E HA 0.530 4.879 4.350 -0.000 0.000 0.268 199 E C -2.064 174.363 176.600 -0.288 0.000 0.885 199 E CA -0.683 55.554 56.400 -0.271 0.000 0.767 199 E CB 2.681 32.078 29.700 -0.504 0.000 1.220 199 E HN 0.836 nan 8.360 nan 0.000 0.427 200 C N 5.010 124.012 119.300 -0.497 0.000 2.446 200 C HA 0.437 4.897 4.460 -0.000 0.000 0.329 200 C C -1.212 173.628 174.990 -0.250 0.000 1.166 200 C CA -0.607 58.035 59.018 -0.626 0.000 1.341 200 C CB -0.041 26.733 27.740 -1.610 0.000 1.970 200 C HN 0.818 nan 8.230 nan 0.000 0.452 201 Y N 6.868 127.026 120.300 -0.237 0.000 2.319 201 Y HA 0.625 5.175 4.550 -0.001 0.000 0.328 201 Y C -0.124 175.582 175.900 -0.322 0.000 1.133 201 Y CA -0.626 57.251 58.100 -0.371 0.000 1.265 201 Y CB 0.499 38.798 38.460 -0.269 0.000 1.218 201 Y HN 0.557 nan 8.280 nan 0.000 0.508 202 I N 7.167 127.131 120.570 -1.010 0.000 2.330 202 I HA 0.088 4.258 4.170 -0.000 0.000 0.286 202 I C -0.236 175.288 176.117 -0.987 0.000 1.025 202 I CA -0.502 60.339 61.300 -0.765 0.000 1.197 202 I CB 0.048 37.678 38.000 -0.616 0.000 1.358 202 I HN 0.733 nan 8.210 nan 0.000 0.467 203 H N 9.092 127.756 119.070 -0.678 0.000 2.803 203 H HA 0.157 4.713 4.556 -0.000 0.000 0.330 203 H C -1.233 173.889 175.328 -0.344 0.000 1.057 203 H CA -0.655 55.056 56.048 -0.563 0.000 1.458 203 H CB 1.310 30.910 29.762 -0.270 0.000 1.470 203 H HN 0.348 nan 8.280 nan 0.000 0.560 204 P HA -0.192 nan 4.420 nan 0.000 0.219 204 P C -0.469 176.867 177.300 0.060 0.000 1.146 204 P CA 1.434 64.417 63.100 -0.196 0.000 0.808 204 P CB 0.025 31.600 31.700 -0.208 0.000 0.779 205 Y N -2.986 117.479 120.300 0.275 0.000 2.658 205 Y HA 0.615 5.165 4.550 -0.000 0.000 0.273 205 Y C -0.509 175.394 175.900 0.005 0.000 0.992 205 Y CA -1.519 56.661 58.100 0.134 0.000 1.105 205 Y CB -0.348 38.167 38.460 0.092 0.000 1.188 205 Y HN -0.389 nan 8.280 nan 0.000 0.616 206 V N 1.538 121.404 119.914 -0.080 0.000 2.483 206 V HA 0.239 4.359 4.120 -0.000 0.000 0.295 206 V C -0.520 175.287 176.094 -0.479 0.000 1.035 206 V CA -0.571 61.492 62.300 -0.396 0.000 0.896 206 V CB 1.842 33.266 31.823 -0.665 0.000 0.986 206 V HN 0.370 nan 8.190 nan 0.000 0.447 207 D N 3.694 123.863 120.400 -0.385 0.000 2.365 207 D HA 0.215 4.855 4.640 -0.000 0.000 0.237 207 D C -0.643 175.449 176.300 -0.348 0.000 1.190 207 D CA 0.221 54.063 54.000 -0.264 0.000 0.867 207 D CB 0.076 40.794 40.800 -0.136 0.000 1.050 207 D HN 0.385 nan 8.370 nan 0.000 0.491 208 Y N 1.042 121.313 120.300 -0.049 0.000 2.392 208 Y HA 0.380 4.930 4.550 -0.000 0.000 0.323 208 Y C 1.951 177.821 175.900 -0.050 0.000 1.291 208 Y CA -0.441 57.626 58.100 -0.055 0.000 1.345 208 Y CB 1.362 39.778 38.460 -0.074 0.000 1.320 208 Y HN 0.512 nan 8.280 nan 0.000 0.518 209 G N 1.192 110.072 108.800 0.134 0.000 2.402 209 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.300 209 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.300 209 G C 0.180 175.084 174.900 0.007 0.000 0.987 209 G CA 0.662 45.778 45.100 0.028 0.000 0.881 209 G HN 0.703 nan 8.290 nan 0.000 0.512 210 R N 0.000 120.504 120.500 0.007 0.000 2.786 210 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 210 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 210 R CB 0.000 30.285 30.300 -0.026 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535