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 1q2c_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 0.000 176.717 176.870 -0.255 0.000 1.165 49 L CA 0.000 54.700 54.840 -0.234 0.000 0.813 49 L CB 0.000 41.947 42.059 -0.187 0.000 0.961 50 D N 3.867 124.049 120.400 -0.364 0.000 2.433 50 D HA 0.546 5.182 4.640 -0.006 0.000 0.236 50 D C -0.956 175.036 176.300 -0.514 0.000 1.026 50 D CA -0.065 53.775 54.000 -0.268 0.000 0.884 50 D CB 2.218 42.949 40.800 -0.116 0.000 1.384 50 D HN 0.205 nan 8.370 nan 0.000 0.477 51 F N 1.362 121.310 119.950 -0.004 0.000 2.451 51 F HA 0.223 4.747 4.527 -0.005 0.000 0.367 51 F C 0.042 175.846 175.800 0.008 0.000 1.100 51 F CA -0.774 57.231 58.000 0.009 0.000 1.171 51 F CB 0.985 40.007 39.000 0.037 0.000 1.405 51 F HN -0.149 nan 8.300 nan 0.000 0.482 52 D N 2.565 123.014 120.400 0.082 0.000 2.198 52 D HA 0.336 4.973 4.640 -0.006 0.000 0.247 52 D C 0.189 176.517 176.300 0.046 0.000 1.010 52 D CA -0.379 53.653 54.000 0.054 0.000 0.880 52 D CB 2.520 43.330 40.800 0.016 0.000 1.209 52 D HN 0.091 nan 8.370 nan 0.000 0.451 53 I N 1.790 122.373 120.570 0.021 0.000 2.533 53 I HA 0.003 4.169 4.170 -0.006 0.000 0.284 53 I C 0.206 176.336 176.117 0.022 0.000 1.109 53 I CA -0.314 61.002 61.300 0.027 0.000 1.412 53 I CB 0.275 38.272 38.000 -0.005 0.000 1.396 53 I HN 0.168 nan 8.210 nan 0.000 0.543 54 L N 7.849 129.081 121.223 0.015 0.000 2.262 54 L HA 0.330 4.667 4.340 -0.006 0.000 0.288 54 L C 0.242 177.094 176.870 -0.029 0.000 1.035 54 L CA 0.089 54.920 54.840 -0.015 0.000 0.820 54 L CB 0.935 42.971 42.059 -0.039 0.000 1.204 54 L HN 0.529 nan 8.230 nan 0.000 0.424 55 T N 3.523 118.068 114.554 -0.016 0.000 2.832 55 T HA 0.108 4.454 4.350 -0.006 0.000 0.296 55 T C 0.471 175.157 174.700 -0.022 0.000 0.968 55 T CA -0.081 62.009 62.100 -0.016 0.000 1.107 55 T CB 0.262 69.130 68.868 0.001 0.000 0.916 55 T HN 0.514 nan 8.240 nan 0.000 0.517 56 N N 2.988 121.671 118.700 -0.028 0.000 3.124 56 N HA 0.040 4.777 4.740 -0.006 0.000 0.284 56 N C 0.241 175.759 175.510 0.012 0.000 1.209 56 N CA -0.797 52.248 53.050 -0.007 0.000 1.149 56 N CB 0.033 38.509 38.487 -0.018 0.000 1.434 56 N HN 0.545 nan 8.380 nan 0.000 0.529 57 D N 0.470 120.875 120.400 0.008 0.000 2.358 57 D HA 0.172 4.808 4.640 -0.006 0.000 0.224 57 D C 1.170 177.467 176.300 -0.006 0.000 1.123 57 D CA 0.001 54.002 54.000 0.002 0.000 0.833 57 D CB -0.533 40.267 40.800 0.000 0.000 0.946 57 D HN 0.350 nan 8.370 nan 0.000 0.505 58 G N 0.459 109.258 108.800 -0.001 0.000 2.155 58 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.257 58 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.257 58 G C 0.457 175.306 174.900 -0.085 0.000 0.983 58 G CA 0.734 45.814 45.100 -0.034 0.000 0.676 58 G HN 0.792 nan 8.290 nan 0.000 0.528 59 T N -3.065 111.455 114.554 -0.057 0.000 2.909 59 T HA 0.581 4.927 4.350 -0.006 0.000 0.286 59 T C 1.318 175.984 174.700 -0.057 0.000 1.002 59 T CA 0.022 62.080 62.100 -0.071 0.000 1.074 59 T CB 1.224 70.089 68.868 -0.005 0.000 0.984 59 T HN 0.233 nan 8.240 nan 0.000 0.495 60 H N 1.200 120.277 119.070 0.011 0.000 2.353 60 H HA -0.115 4.437 4.556 -0.006 0.000 0.298 60 H C 2.366 177.700 175.328 0.010 0.000 1.103 60 H CA 2.132 58.186 56.048 0.010 0.000 1.293 60 H CB -0.034 29.730 29.762 0.002 0.000 1.372 60 H HN 0.560 nan 8.280 nan 0.000 0.501 61 R N 1.327 121.906 120.500 0.131 0.000 2.088 61 R HA -0.085 4.252 4.340 -0.006 0.000 0.232 61 R C 1.997 178.322 176.300 0.042 0.000 1.136 61 R CA 1.986 58.127 56.100 0.067 0.000 0.926 61 R CB -0.606 29.722 30.300 0.045 0.000 0.837 61 R HN 0.406 nan 8.270 nan 0.000 0.429 62 N N -0.685 118.034 118.700 0.032 0.000 2.120 62 N HA -0.151 4.585 4.740 -0.006 0.000 0.188 62 N C 1.675 177.206 175.510 0.036 0.000 1.024 62 N CA 1.269 54.330 53.050 0.018 0.000 0.852 62 N CB -0.109 38.383 38.487 0.008 0.000 1.003 62 N HN 0.177 nan 8.380 nan 0.000 0.424 63 M N 1.583 121.222 119.600 0.066 0.000 2.106 63 M HA -0.175 4.301 4.480 -0.006 0.000 0.259 63 M C 2.169 178.546 176.300 0.128 0.000 1.068 63 M CA 1.484 56.861 55.300 0.128 0.000 1.100 63 M CB -0.793 31.859 32.600 0.087 0.000 1.351 63 M HN 0.109 nan 8.290 nan 0.000 0.404 64 K N 0.323 120.772 120.400 0.083 0.000 2.057 64 K HA -0.134 4.183 4.320 -0.006 0.000 0.207 64 K C 1.978 178.595 176.600 0.029 0.000 1.049 64 K CA 1.087 57.409 56.287 0.059 0.000 0.931 64 K CB -0.099 32.429 32.500 0.045 0.000 0.714 64 K HN 0.297 nan 8.250 nan 0.000 0.440 65 L N 0.923 122.150 121.223 0.007 0.000 2.046 65 L HA -0.195 4.141 4.340 -0.006 0.000 0.208 65 L C 2.420 179.252 176.870 -0.063 0.000 1.077 65 L CA 0.555 55.374 54.840 -0.034 0.000 0.747 65 L CB -0.454 41.581 42.059 -0.041 0.000 0.896 65 L HN 0.248 nan 8.230 nan 0.000 0.432 66 L N -0.214 120.980 121.223 -0.049 0.000 2.093 66 L HA -0.169 4.167 4.340 -0.006 0.000 0.208 66 L C 2.460 179.303 176.870 -0.045 0.000 1.085 66 L CA 1.847 56.601 54.840 -0.143 0.000 0.755 66 L CB -0.770 41.128 42.059 -0.269 0.000 0.904 66 L HN 0.257 nan 8.230 nan 0.000 0.435 67 I N -0.345 120.307 120.570 0.136 0.000 2.252 67 I HA -0.277 3.890 4.170 -0.006 0.000 0.245 67 I C 2.133 178.265 176.117 0.024 0.000 1.102 67 I CA 0.977 62.382 61.300 0.175 0.000 1.385 67 I CB -0.279 37.806 38.000 0.142 0.000 1.064 67 I HN 0.223 nan 8.210 nan 0.000 0.414 68 D N 0.834 121.219 120.400 -0.025 0.000 2.117 68 D HA -0.179 4.457 4.640 -0.006 0.000 0.197 68 D C 2.169 178.381 176.300 -0.146 0.000 0.987 68 D CA 1.046 55.005 54.000 -0.069 0.000 0.829 68 D CB -0.296 40.463 40.800 -0.069 0.000 0.961 68 D HN 0.211 nan 8.370 nan 0.000 0.460 69 L N 1.156 122.248 121.223 -0.219 0.000 2.046 69 L HA -0.146 4.190 4.340 -0.006 0.000 0.208 69 L C 2.138 178.660 176.870 -0.581 0.000 1.077 69 L CA 1.501 56.074 54.840 -0.445 0.000 0.747 69 L CB -0.398 41.383 42.059 -0.464 0.000 0.896 69 L HN -0.028 nan 8.230 nan 0.000 0.432 70 K N 0.753 120.979 120.400 -0.291 0.000 2.097 70 K HA -0.227 4.089 4.320 -0.006 0.000 0.206 70 K C 1.573 178.141 176.600 -0.054 0.000 1.049 70 K CA 2.067 58.294 56.287 -0.099 0.000 0.933 70 K CB -0.352 32.209 32.500 0.102 0.000 0.717 70 K HN 0.539 nan 8.250 nan 0.000 0.442 71 N N 0.243 118.905 118.700 -0.065 0.000 2.270 71 N HA -0.032 4.704 4.740 -0.006 0.000 0.181 71 N C 1.988 177.473 175.510 -0.041 0.000 1.016 71 N CA 0.855 53.884 53.050 -0.034 0.000 0.870 71 N CB 0.000 38.470 38.487 -0.028 0.000 0.979 71 N HN 0.154 nan 8.380 nan 0.000 0.431 72 I N 0.214 120.720 120.570 -0.106 0.000 2.315 72 I HA -0.241 3.925 4.170 -0.006 0.000 0.248 72 I C 1.555 177.702 176.117 0.051 0.000 1.117 72 I CA 1.096 62.355 61.300 -0.069 0.000 1.404 72 I CB -0.259 37.653 38.000 -0.147 0.000 1.071 72 I HN 0.164 nan 8.210 nan 0.000 0.419 73 F N 1.035 120.946 119.950 -0.065 0.000 2.095 73 F HA -0.294 4.230 4.527 -0.006 0.000 0.298 73 F C 3.011 178.737 175.800 -0.122 0.000 1.104 73 F CA 1.311 59.243 58.000 -0.114 0.000 1.232 73 F CB -0.383 38.464 39.000 -0.255 0.000 0.987 73 F HN 0.186 nan 8.300 nan 0.000 0.475 74 S N 0.202 115.952 115.700 0.084 0.000 2.383 74 S HA -0.213 4.253 4.470 -0.006 0.000 0.227 74 S C 1.836 176.454 174.600 0.030 0.000 1.026 74 S CA 0.926 59.139 58.200 0.021 0.000 0.981 74 S CB -0.512 62.693 63.200 0.007 0.000 0.818 74 S HN 0.213 nan 8.310 nan 0.000 0.472 75 R N 0.945 121.464 120.500 0.033 0.000 2.096 75 R HA 0.115 4.451 4.340 -0.006 0.000 0.235 75 R C 2.308 178.628 176.300 0.033 0.000 1.127 75 R CA 1.419 57.533 56.100 0.024 0.000 0.968 75 R CB -0.225 30.084 30.300 0.015 0.000 0.861 75 R HN 0.402 nan 8.270 nan 0.000 0.440 76 Q N -0.626 119.210 119.800 0.060 0.000 2.392 76 Q HA 0.156 4.492 4.340 -0.006 0.000 0.203 76 Q C -0.161 175.886 176.000 0.077 0.000 0.917 76 Q CA 0.519 56.363 55.803 0.069 0.000 0.939 76 Q CB 0.896 29.696 28.738 0.102 0.000 1.063 76 Q HN 0.300 nan 8.270 nan 0.000 0.516 77 L N 2.222 123.486 121.223 0.068 0.000 2.594 77 L HA 0.229 4.565 4.340 -0.006 0.000 0.245 77 L C -1.607 175.288 176.870 0.042 0.000 1.460 77 L CA -1.063 53.817 54.840 0.066 0.000 0.865 77 L CB 1.288 43.382 42.059 0.058 0.000 1.131 77 L HN -0.128 nan 8.230 nan 0.000 0.506 78 P HA -0.201 nan 4.420 nan 0.000 0.217 78 P C 0.917 178.230 177.300 0.022 0.000 1.148 78 P CA 1.219 64.333 63.100 0.023 0.000 0.828 78 P CB 0.313 32.022 31.700 0.015 0.000 0.783 79 K N -1.256 119.162 120.400 0.030 0.000 2.486 79 K HA 0.071 4.388 4.320 -0.006 0.000 0.194 79 K C 1.024 177.635 176.600 0.018 0.000 1.033 79 K CA 0.094 56.393 56.287 0.020 0.000 1.004 79 K CB -0.446 32.068 32.500 0.025 0.000 0.798 79 K HN 0.264 nan 8.250 nan 0.000 0.495 80 M N 1.869 121.491 119.600 0.037 0.000 2.144 80 M HA 0.208 4.685 4.480 -0.006 0.000 0.356 80 M C -2.483 173.849 176.300 0.053 0.000 1.217 80 M CA -2.599 52.737 55.300 0.060 0.000 1.087 80 M CB 1.153 33.806 32.600 0.089 0.000 1.609 80 M HN -0.258 nan 8.290 nan 0.000 0.467 81 P HA 0.040 nan 4.420 nan 0.000 0.263 81 P C -0.012 177.347 177.300 0.098 0.000 1.195 81 P CA 0.112 63.254 63.100 0.071 0.000 0.762 81 P CB 0.480 32.224 31.700 0.075 0.000 0.799 82 K N 4.185 124.617 120.400 0.053 0.000 2.103 82 K HA -0.224 4.093 4.320 -0.006 0.000 0.207 82 K C 1.704 178.337 176.600 0.054 0.000 1.048 82 K CA 1.437 57.745 56.287 0.034 0.000 0.930 82 K CB -0.010 32.502 32.500 0.021 0.000 0.716 82 K HN 0.494 nan 8.250 nan 0.000 0.444 83 E N 0.010 120.254 120.200 0.074 0.000 2.204 83 E HA -0.241 4.106 4.350 -0.006 0.000 0.194 83 E C 1.798 178.471 176.600 0.122 0.000 0.989 83 E CA 1.082 57.528 56.400 0.077 0.000 0.824 83 E CB -0.499 29.241 29.700 0.068 0.000 0.756 83 E HN 0.530 nan 8.360 nan 0.000 0.477 84 Y N 1.486 121.809 120.300 0.038 0.000 2.263 84 Y HA 0.008 4.554 4.550 -0.006 0.000 0.292 84 Y C 2.236 178.196 175.900 0.100 0.000 1.130 84 Y CA 1.280 59.425 58.100 0.075 0.000 1.179 84 Y CB -0.136 38.375 38.460 0.085 0.000 0.998 84 Y HN -0.070 nan 8.280 nan 0.000 0.532 85 I N -1.375 119.194 120.570 -0.002 0.000 2.252 85 I HA -0.277 3.889 4.170 -0.006 0.000 0.245 85 I C 2.251 178.346 176.117 -0.036 0.000 1.102 85 I CA 1.056 62.222 61.300 -0.223 0.000 1.385 85 I CB -0.610 37.175 38.000 -0.359 0.000 1.064 85 I HN 0.053 nan 8.210 nan 0.000 0.414 86 V N 1.236 121.185 119.914 0.058 0.000 2.255 86 V HA -0.356 3.761 4.120 -0.006 0.000 0.247 86 V C 2.601 178.823 176.094 0.213 0.000 1.051 86 V CA 2.198 64.618 62.300 0.199 0.000 1.018 86 V CB -0.654 31.215 31.823 0.078 0.000 0.641 86 V HN 0.420 nan 8.190 nan 0.000 0.445 87 K N -0.350 120.080 120.400 0.050 0.000 2.020 87 K HA -0.209 4.107 4.320 -0.006 0.000 0.212 87 K C 2.124 178.686 176.600 -0.063 0.000 1.050 87 K CA 1.922 58.211 56.287 0.004 0.000 0.929 87 K CB -0.257 32.222 32.500 -0.034 0.000 0.714 87 K HN 0.379 nan 8.250 nan 0.000 0.443 88 L N 0.443 121.528 121.223 -0.230 0.000 2.027 88 L HA -0.168 4.168 4.340 -0.006 0.000 0.206 88 L C 2.471 179.143 176.870 -0.330 0.000 1.074 88 L CA 0.980 55.542 54.840 -0.464 0.000 0.745 88 L CB -0.561 41.138 42.059 -0.600 0.000 0.898 88 L HN 0.084 nan 8.230 nan 0.000 0.433 89 V N -0.312 119.551 119.914 -0.086 0.000 2.324 89 V HA -0.295 3.821 4.120 -0.006 0.000 0.250 89 V C 1.925 177.832 176.094 -0.312 0.000 1.060 89 V CA 1.975 64.187 62.300 -0.146 0.000 1.042 89 V CB -0.608 31.095 31.823 -0.200 0.000 0.650 89 V HN 0.277 nan 8.190 nan 0.000 0.450 90 F N 0.153 120.082 119.950 -0.036 0.000 2.727 90 F HA 0.197 4.721 4.527 -0.005 0.000 0.302 90 F C 1.025 176.801 175.800 -0.040 0.000 1.097 90 F CA -0.852 57.129 58.000 -0.032 0.000 1.330 90 F CB -0.364 38.615 39.000 -0.034 0.000 1.084 90 F HN 0.322 nan 8.300 nan 0.000 0.578 91 D N -0.070 120.374 120.400 0.072 0.000 2.383 91 D HA 0.064 4.701 4.640 -0.006 0.000 0.248 91 D C 1.248 177.548 176.300 -0.000 0.000 1.170 91 D CA -0.473 53.549 54.000 0.037 0.000 0.977 91 D CB 0.618 41.437 40.800 0.032 0.000 1.120 91 D HN 0.077 nan 8.370 nan 0.000 0.481 92 R N -0.688 119.746 120.500 -0.111 0.000 2.152 92 R HA -0.116 4.220 4.340 -0.006 0.000 0.232 92 R C 1.664 177.837 176.300 -0.212 0.000 1.117 92 R CA 1.076 57.057 56.100 -0.198 0.000 0.981 92 R CB -0.326 29.795 30.300 -0.298 0.000 0.870 92 R HN 0.555 nan 8.270 nan 0.000 0.451 93 H N -0.924 118.180 119.070 0.056 0.000 2.465 93 H HA 0.090 4.643 4.556 -0.006 0.000 0.289 93 H C 0.294 175.535 175.328 -0.145 0.000 1.022 93 H CA 0.526 56.546 56.048 -0.047 0.000 1.340 93 H CB -0.043 29.675 29.762 -0.073 0.000 1.437 93 H HN 0.187 nan 8.280 nan 0.000 0.539 94 H N 0.862 119.913 119.070 -0.031 0.000 2.551 94 H HA 0.325 4.878 4.556 -0.005 0.000 0.358 94 H C 0.221 175.390 175.328 -0.265 0.000 1.151 94 H CA 0.017 55.976 56.048 -0.148 0.000 1.374 94 H CB 1.166 30.868 29.762 -0.100 0.000 1.473 94 H HN 0.215 nan 8.280 nan 0.000 0.574 95 E N 0.360 120.295 120.200 -0.442 0.000 2.369 95 E HA 0.580 4.926 4.350 -0.006 0.000 0.270 95 E C -0.922 175.324 176.600 -0.589 0.000 0.909 95 E CA -1.023 55.042 56.400 -0.559 0.000 0.775 95 E CB 2.329 31.569 29.700 -0.768 0.000 1.270 95 E HN 0.433 nan 8.360 nan 0.000 0.445 96 S N 1.403 116.977 115.700 -0.210 0.000 2.536 96 S HA 0.478 4.944 4.470 -0.006 0.000 0.287 96 S C -1.007 173.696 174.600 0.173 0.000 1.101 96 S CA -0.707 57.516 58.200 0.038 0.000 0.950 96 S CB 1.360 64.568 63.200 0.014 0.000 1.056 96 S HN 0.494 nan 8.310 nan 0.000 0.481 97 M N 4.355 124.134 119.600 0.299 0.000 2.227 97 M HA 0.611 5.088 4.480 -0.006 0.000 0.335 97 M C -1.072 175.325 176.300 0.162 0.000 1.053 97 M CA -0.737 54.703 55.300 0.234 0.000 0.973 97 M CB 0.815 33.593 32.600 0.297 0.000 1.623 97 M HN 0.584 nan 8.290 nan 0.000 0.434 98 V N 3.117 123.081 119.914 0.084 0.000 2.881 98 V HA 0.630 4.746 4.120 -0.006 0.000 0.316 98 V C -0.441 175.630 176.094 -0.039 0.000 1.070 98 V CA -0.821 61.486 62.300 0.012 0.000 0.976 98 V CB 1.775 33.562 31.823 -0.060 0.000 1.038 98 V HN 0.855 nan 8.190 nan 0.000 0.446 99 I N 3.402 123.899 120.570 -0.121 0.000 2.291 99 I HA 0.349 4.516 4.170 -0.006 0.000 0.290 99 I C -0.687 175.226 176.117 -0.339 0.000 1.050 99 I CA -0.294 60.786 61.300 -0.367 0.000 1.245 99 I CB 1.248 39.070 38.000 -0.296 0.000 1.405 99 I HN 0.415 nan 8.210 nan 0.000 0.478 100 L N 7.875 128.874 121.223 -0.373 0.000 2.282 100 L HA 0.391 4.728 4.340 -0.006 0.000 0.288 100 L C -0.100 176.605 176.870 -0.275 0.000 1.033 100 L CA -0.223 54.464 54.840 -0.255 0.000 0.807 100 L CB 1.137 43.088 42.059 -0.179 0.000 1.209 100 L HN 0.446 nan 8.230 nan 0.000 0.423 101 K N 4.419 124.689 120.400 -0.217 0.000 2.240 101 K HA 0.315 4.631 4.320 -0.006 0.000 0.271 101 K C -0.105 176.423 176.600 -0.121 0.000 1.018 101 K CA -0.318 55.856 56.287 -0.189 0.000 0.874 101 K CB 0.444 32.840 32.500 -0.174 0.000 1.098 101 K HN 0.674 nan 8.250 nan 0.000 0.458 102 N N 3.548 122.188 118.700 -0.100 0.000 2.735 102 N HA -0.183 4.554 4.740 -0.006 0.000 0.248 102 N C -0.985 174.488 175.510 -0.061 0.000 1.083 102 N CA 1.167 54.178 53.050 -0.066 0.000 0.703 102 N CB -0.877 37.580 38.487 -0.050 0.000 1.005 102 N HN 0.784 nan 8.380 nan 0.000 0.550 103 K N -1.365 118.990 120.400 -0.074 0.000 2.960 103 K HA -0.286 4.030 4.320 -0.006 0.000 0.259 103 K C 0.959 177.527 176.600 -0.053 0.000 1.025 103 K CA 1.806 58.056 56.287 -0.062 0.000 0.756 103 K CB -0.980 31.495 32.500 -0.041 0.000 1.221 103 K HN 0.697 nan 8.250 nan 0.000 0.483 104 Q N -1.952 117.811 119.800 -0.062 0.000 2.010 104 Q HA 0.127 4.463 4.340 -0.006 0.000 0.215 104 Q C -0.388 175.576 176.000 -0.058 0.000 0.697 104 Q CA -0.267 55.505 55.803 -0.051 0.000 0.855 104 Q CB 0.779 29.494 28.738 -0.039 0.000 1.235 104 Q HN 0.189 nan 8.270 nan 0.000 0.442 105 K N 1.673 122.029 120.400 -0.073 0.000 2.265 105 K HA 0.430 4.747 4.320 -0.006 0.000 0.267 105 K C -0.909 175.629 176.600 -0.103 0.000 0.994 105 K CA -0.328 55.913 56.287 -0.077 0.000 0.860 105 K CB 1.550 34.010 32.500 -0.067 0.000 1.099 105 K HN -0.175 nan 8.250 nan 0.000 0.448 106 V N 6.990 126.845 119.914 -0.099 0.000 2.488 106 V HA 0.111 4.228 4.120 -0.006 0.000 0.277 106 V C 0.986 177.010 176.094 -0.115 0.000 1.046 106 V CA -0.021 62.207 62.300 -0.121 0.000 0.986 106 V CB 0.779 32.528 31.823 -0.124 0.000 0.989 106 V HN 0.819 nan 8.190 nan 0.000 0.475 107 I N 1.501 121.993 120.570 -0.130 0.000 4.338 107 I HA 0.766 4.933 4.170 -0.006 0.000 0.329 107 I C 0.540 176.623 176.117 -0.056 0.000 1.378 107 I CA 0.048 61.294 61.300 -0.090 0.000 1.170 107 I CB 0.726 38.664 38.000 -0.104 0.000 1.206 107 I HN 0.667 nan 8.210 nan 0.000 0.432 108 G N -0.072 108.681 108.800 -0.079 0.000 2.322 108 G HA2 0.570 4.527 3.960 -0.006 0.000 0.295 108 G HA3 0.570 4.527 3.960 -0.006 0.000 0.295 108 G C -1.038 173.849 174.900 -0.022 0.000 1.369 108 G CA -0.152 44.938 45.100 -0.017 0.000 0.821 108 G HN 0.607 nan 8.290 nan 0.000 0.536 109 G N -1.475 107.378 108.800 0.088 0.000 2.316 109 G HA2 0.586 4.542 3.960 -0.006 0.000 0.296 109 G HA3 0.586 4.542 3.960 -0.006 0.000 0.296 109 G C -2.001 173.107 174.900 0.346 0.000 1.399 109 G CA 0.032 45.219 45.100 0.144 0.000 0.833 109 G HN 1.573 nan 8.290 nan 0.000 0.565 110 I N -0.263 120.510 120.570 0.337 0.000 2.534 110 I HA 0.605 4.771 4.170 -0.006 0.000 0.288 110 I C -0.686 175.664 176.117 0.388 0.000 1.077 110 I CA -0.845 60.642 61.300 0.312 0.000 1.051 110 I CB 1.522 39.505 38.000 -0.029 0.000 1.234 110 I HN 0.795 nan 8.210 nan 0.000 0.425 111 C N 8.515 128.045 119.300 0.382 0.000 2.295 111 C HA 0.788 5.245 4.460 -0.006 0.000 0.331 111 C C -0.432 174.696 174.990 0.229 0.000 1.280 111 C CA -0.404 58.795 59.018 0.302 0.000 1.746 111 C CB -0.418 27.563 27.740 0.401 0.000 2.328 111 C HN 0.665 nan 8.230 nan 0.000 0.521 112 F N 3.518 123.522 119.950 0.091 0.000 2.664 112 F HA 0.764 5.288 4.527 -0.006 0.000 0.317 112 F C -0.712 175.079 175.800 -0.015 0.000 1.108 112 F CA -1.245 56.792 58.000 0.063 0.000 0.957 112 F CB 1.221 40.308 39.000 0.144 0.000 1.365 112 F HN 0.579 nan 8.300 nan 0.000 0.475 113 R N 1.775 122.315 120.500 0.067 0.000 2.502 113 R HA 0.367 4.704 4.340 -0.006 0.000 0.298 113 R C -1.540 174.777 176.300 0.028 0.000 1.018 113 R CA -0.493 55.468 56.100 -0.231 0.000 0.899 113 R CB 1.790 31.717 30.300 -0.622 0.000 1.181 113 R HN 0.952 nan 8.270 nan 0.000 0.444 114 Q N 2.855 122.646 119.800 -0.015 0.000 2.259 114 Q HA 0.190 4.526 4.340 -0.006 0.000 0.246 114 Q C -1.140 174.659 176.000 -0.335 0.000 0.920 114 Q CA -0.252 55.558 55.803 0.012 0.000 0.895 114 Q CB 1.492 30.274 28.738 0.074 0.000 1.220 114 Q HN 0.540 nan 8.270 nan 0.000 0.439 115 Y N 1.563 121.713 120.300 -0.250 0.000 2.837 115 Y HA 0.158 4.705 4.550 -0.006 0.000 0.356 115 Y C 0.716 176.352 175.900 -0.440 0.000 1.035 115 Y CA -0.628 57.204 58.100 -0.446 0.000 1.165 115 Y CB 0.514 38.403 38.460 -0.952 0.000 1.147 115 Y HN 0.509 nan 8.280 nan 0.000 0.628 116 K N 1.056 121.356 120.400 -0.168 0.000 2.015 116 K HA -0.175 4.141 4.320 -0.006 0.000 0.216 116 K C -0.744 175.777 176.600 -0.131 0.000 1.052 116 K CA 1.830 58.044 56.287 -0.123 0.000 0.937 116 K CB -1.422 31.032 32.500 -0.076 0.000 0.719 116 K HN 0.436 nan 8.250 nan 0.000 0.446 117 P HA -0.151 nan 4.420 nan 0.000 0.216 117 P C 1.151 178.365 177.300 -0.144 0.000 1.153 117 P CA 1.511 64.553 63.100 -0.097 0.000 0.858 117 P CB 0.017 31.682 31.700 -0.059 0.000 0.789 118 Q N -1.547 118.083 119.800 -0.284 0.000 2.378 118 Q HA 0.075 4.411 4.340 -0.006 0.000 0.205 118 Q C 0.180 176.074 176.000 -0.177 0.000 0.954 118 Q CA 0.386 55.995 55.803 -0.323 0.000 0.901 118 Q CB -0.365 27.933 28.738 -0.733 0.000 0.981 118 Q HN 0.112 nan 8.270 nan 0.000 0.483 119 R N -0.237 120.144 120.500 -0.198 0.000 3.322 119 R HA -0.158 4.179 4.340 -0.006 0.000 0.266 119 R C -1.185 175.176 176.300 0.101 0.000 1.072 119 R CA 0.762 56.831 56.100 -0.053 0.000 0.715 119 R CB -2.649 27.659 30.300 0.014 0.000 1.199 119 R HN 0.306 nan 8.270 nan 0.000 0.421 120 F N -2.782 117.216 119.950 0.079 0.000 2.668 120 F HA 0.853 5.377 4.527 -0.006 0.000 0.309 120 F C -1.209 174.690 175.800 0.164 0.000 1.117 120 F CA -1.106 56.954 58.000 0.100 0.000 0.951 120 F CB 1.333 40.381 39.000 0.079 0.000 1.323 120 F HN 0.020 nan 8.300 nan 0.000 0.451 121 A N 1.163 124.304 122.820 0.535 0.000 2.498 121 A HA 0.698 5.014 4.320 -0.006 0.000 0.298 121 A C -1.575 176.289 177.584 0.467 0.000 1.075 121 A CA -0.699 51.644 52.037 0.510 0.000 0.714 121 A CB 1.818 21.040 19.000 0.370 0.000 1.299 121 A HN 0.988 nan 8.150 nan 0.000 0.407 122 E N 1.221 121.697 120.200 0.459 0.000 2.171 122 E HA 0.546 4.893 4.350 -0.006 0.000 0.271 122 E C -1.360 175.385 176.600 0.241 0.000 0.916 122 E CA -0.569 55.999 56.400 0.280 0.000 0.774 122 E CB 1.586 31.450 29.700 0.273 0.000 1.128 122 E HN 0.403 nan 8.360 nan 0.000 0.403 123 V N 4.512 124.504 119.914 0.131 0.000 2.455 123 V HA 0.191 4.307 4.120 -0.006 0.000 0.273 123 V C 0.893 176.939 176.094 -0.080 0.000 1.045 123 V CA 0.477 62.806 62.300 0.049 0.000 0.976 123 V CB 0.663 32.470 31.823 -0.027 0.000 0.993 123 V HN 0.913 nan 8.190 nan 0.000 0.475 124 A N 5.284 128.007 122.820 -0.162 0.000 1.871 124 A HA 0.430 4.746 4.320 -0.006 0.000 0.211 124 A C 0.451 177.424 177.584 -1.018 0.000 1.207 124 A CA 0.833 52.515 52.037 -0.592 0.000 0.620 124 A CB 0.152 18.786 19.000 -0.609 0.000 0.860 124 A HN 0.611 nan 8.150 nan 0.000 0.450 125 F N -1.782 118.025 119.950 -0.238 0.000 2.601 125 F HA 0.639 5.163 4.527 -0.004 0.000 0.309 125 F C -0.803 174.741 175.800 -0.427 0.000 1.089 125 F CA -1.016 56.641 58.000 -0.572 0.000 0.940 125 F CB 2.191 40.317 39.000 -1.458 0.000 1.273 125 F HN 0.113 nan 8.300 nan 0.000 0.450 126 L N 2.605 123.808 121.223 -0.034 0.000 2.464 126 L HA 0.995 5.331 4.340 -0.006 0.000 0.266 126 L C -1.343 175.668 176.870 0.235 0.000 0.965 126 L CA -0.457 54.485 54.840 0.170 0.000 0.833 126 L CB 1.756 43.903 42.059 0.147 0.000 1.296 126 L HN 0.879 nan 8.230 nan 0.000 0.405 127 A N 3.448 126.487 122.820 0.365 0.000 2.590 127 A HA 0.748 5.065 4.320 -0.006 0.000 0.294 127 A C -2.088 175.611 177.584 0.191 0.000 1.046 127 A CA -0.452 51.744 52.037 0.265 0.000 0.684 127 A CB 1.298 20.524 19.000 0.376 0.000 1.279 127 A HN 0.718 nan 8.150 nan 0.000 0.415 128 V N 0.783 120.770 119.914 0.122 0.000 2.656 128 V HA 0.628 4.745 4.120 -0.006 0.000 0.307 128 V C 0.712 176.850 176.094 0.074 0.000 1.051 128 V CA -0.310 62.053 62.300 0.106 0.000 0.893 128 V CB 1.917 33.824 31.823 0.140 0.000 0.999 128 V HN 1.141 nan 8.190 nan 0.000 0.426 129 T N 3.269 117.854 114.554 0.051 0.000 2.946 129 T HA 0.253 4.599 4.350 -0.006 0.000 0.311 129 T C 1.457 176.180 174.700 0.040 0.000 1.063 129 T CA 0.557 62.676 62.100 0.031 0.000 1.139 129 T CB 1.005 69.878 68.868 0.009 0.000 0.994 129 T HN 1.015 nan 8.240 nan 0.000 0.547 130 A N 4.949 127.783 122.820 0.024 0.000 1.881 130 A HA -0.209 4.108 4.320 -0.006 0.000 0.219 130 A C 2.035 179.631 177.584 0.020 0.000 1.215 130 A CA 2.251 54.297 52.037 0.015 0.000 0.648 130 A CB -0.838 18.164 19.000 0.004 0.000 0.832 130 A HN 0.996 nan 8.150 nan 0.000 0.455 131 N N -0.633 118.081 118.700 0.022 0.000 2.626 131 N HA -0.077 4.659 4.740 -0.006 0.000 0.193 131 N C 0.294 175.834 175.510 0.050 0.000 1.213 131 N CA 1.006 54.072 53.050 0.026 0.000 0.914 131 N CB -0.057 38.442 38.487 0.020 0.000 0.994 131 N HN 0.583 nan 8.380 nan 0.000 0.447 132 E N -0.153 120.092 120.200 0.075 0.000 2.715 132 E HA 0.123 4.469 4.350 -0.006 0.000 0.224 132 E C -0.160 176.510 176.600 0.115 0.000 0.962 132 E CA -0.129 56.359 56.400 0.146 0.000 1.145 132 E CB 0.713 30.550 29.700 0.229 0.000 1.083 132 E HN 0.514 nan 8.360 nan 0.000 0.506 133 Q N 0.232 120.063 119.800 0.052 0.000 2.396 133 Q HA 0.223 4.559 4.340 -0.006 0.000 0.221 133 Q C 0.538 176.515 176.000 -0.039 0.000 1.025 133 Q CA -0.199 55.616 55.803 0.019 0.000 0.946 133 Q CB 1.435 30.181 28.738 0.013 0.000 1.224 133 Q HN -0.148 nan 8.270 nan 0.000 0.539 134 V N 0.701 120.589 119.914 -0.042 0.000 5.767 134 V HA -0.297 3.819 4.120 -0.006 0.000 0.311 134 V C 0.316 176.337 176.094 -0.121 0.000 0.532 134 V CA 1.577 63.844 62.300 -0.055 0.000 0.659 134 V CB -1.998 29.803 31.823 -0.036 0.000 0.353 134 V HN 0.899 nan 8.190 nan 0.000 1.082 135 R N -0.652 119.710 120.500 -0.229 0.000 2.519 135 R HA 0.461 4.797 4.340 -0.006 0.000 0.375 135 R C 1.487 177.537 176.300 -0.417 0.000 0.926 135 R CA 0.394 56.256 56.100 -0.396 0.000 1.166 135 R CB 1.397 31.287 30.300 -0.685 0.000 1.626 135 R HN 1.039 nan 8.270 nan 0.000 0.529 136 G N 0.796 109.476 108.800 -0.200 0.000 2.176 136 G HA2 -0.372 3.584 3.960 -0.006 0.000 0.253 136 G HA3 -0.372 3.584 3.960 -0.006 0.000 0.253 136 G C 0.665 175.639 174.900 0.123 0.000 0.979 136 G CA 0.419 45.498 45.100 -0.034 0.000 0.641 136 G HN 0.418 nan 8.290 nan 0.000 0.530 137 Y N 0.380 120.765 120.300 0.142 0.000 2.114 137 Y HA -0.025 4.521 4.550 -0.006 0.000 0.284 137 Y C 3.150 179.184 175.900 0.223 0.000 1.143 137 Y CA 0.887 59.113 58.100 0.209 0.000 1.135 137 Y CB -0.459 38.096 38.460 0.160 0.000 0.980 137 Y HN 0.301 nan 8.280 nan 0.000 0.499 138 G N -0.435 108.564 108.800 0.331 0.000 2.469 138 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.219 138 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.219 138 G C 1.620 176.682 174.900 0.271 0.000 1.150 138 G CA 1.782 47.042 45.100 0.266 0.000 0.763 138 G HN 0.312 nan 8.290 nan 0.000 0.561 139 T N 0.064 114.757 114.554 0.231 0.000 2.857 139 T HA 0.002 4.348 4.350 -0.006 0.000 0.266 139 T C 2.494 177.263 174.700 0.115 0.000 1.048 139 T CA 0.853 63.052 62.100 0.166 0.000 1.139 139 T CB -0.064 68.872 68.868 0.113 0.000 0.874 139 T HN 0.239 nan 8.240 nan 0.000 0.455 140 R N 0.302 120.874 120.500 0.119 0.000 2.092 140 R HA 0.026 4.363 4.340 -0.006 0.000 0.231 140 R C 2.322 178.481 176.300 -0.233 0.000 1.119 140 R CA 0.800 56.882 56.100 -0.030 0.000 0.970 140 R CB -0.454 29.890 30.300 0.072 0.000 0.864 140 R HN 0.228 nan 8.270 nan 0.000 0.440 141 L N 0.507 121.736 121.223 0.009 0.000 1.994 141 L HA -0.155 4.181 4.340 -0.006 0.000 0.208 141 L C 2.228 179.154 176.870 0.094 0.000 1.071 141 L CA 1.784 56.665 54.840 0.068 0.000 0.745 141 L CB -0.493 41.758 42.059 0.320 0.000 0.892 141 L HN 0.099 nan 8.230 nan 0.000 0.431 142 M N 0.155 119.853 119.600 0.164 0.000 2.149 142 M HA -0.223 4.254 4.480 -0.006 0.000 0.261 142 M C 1.911 178.323 176.300 0.186 0.000 1.064 142 M CA 1.717 57.158 55.300 0.235 0.000 1.102 142 M CB -0.809 31.933 32.600 0.236 0.000 1.369 142 M HN 0.392 nan 8.290 nan 0.000 0.408 143 N N -0.020 118.730 118.700 0.083 0.000 2.142 143 N HA -0.121 4.615 4.740 -0.006 0.000 0.186 143 N C 1.589 177.102 175.510 0.004 0.000 1.023 143 N CA 1.085 54.168 53.050 0.055 0.000 0.852 143 N CB -0.334 38.169 38.487 0.027 0.000 0.998 143 N HN 0.382 nan 8.380 nan 0.000 0.424 144 K N 0.562 120.911 120.400 -0.084 0.000 2.097 144 K HA -0.065 4.252 4.320 -0.006 0.000 0.205 144 K C 1.940 178.569 176.600 0.049 0.000 1.050 144 K CA 0.401 56.635 56.287 -0.088 0.000 0.938 144 K CB -0.552 31.783 32.500 -0.275 0.000 0.718 144 K HN 0.241 nan 8.250 nan 0.000 0.442 145 F N 2.263 122.177 119.950 -0.060 0.000 2.146 145 F HA -0.189 4.335 4.527 -0.005 0.000 0.298 145 F C 2.116 177.846 175.800 -0.116 0.000 1.096 145 F CA 1.436 59.393 58.000 -0.071 0.000 1.275 145 F CB 0.148 39.114 39.000 -0.057 0.000 1.008 145 F HN -0.091 nan 8.300 nan 0.000 0.480 146 K N -0.037 120.204 120.400 -0.264 0.000 2.057 146 K HA -0.237 4.080 4.320 -0.006 0.000 0.207 146 K C 1.707 178.017 176.600 -0.484 0.000 1.049 146 K CA 1.890 57.853 56.287 -0.539 0.000 0.931 146 K CB -0.467 31.679 32.500 -0.590 0.000 0.714 146 K HN 0.355 nan 8.250 nan 0.000 0.440 147 D N 0.325 120.599 120.400 -0.209 0.000 2.117 147 D HA -0.220 4.416 4.640 -0.006 0.000 0.197 147 D C 1.997 178.224 176.300 -0.121 0.000 0.987 147 D CA 1.124 55.074 54.000 -0.084 0.000 0.829 147 D CB 0.049 40.860 40.800 0.018 0.000 0.961 147 D HN 0.258 nan 8.370 nan 0.000 0.460 148 H N -0.464 118.480 119.070 -0.210 0.000 2.353 148 H HA -0.094 4.459 4.556 -0.006 0.000 0.300 148 H C 1.802 176.957 175.328 -0.289 0.000 1.090 148 H CA 1.166 57.100 56.048 -0.189 0.000 1.327 148 H CB 0.053 29.738 29.762 -0.129 0.000 1.383 148 H HN 0.192 nan 8.280 nan 0.000 0.508 149 M N 0.762 120.018 119.600 -0.575 0.000 2.159 149 M HA -0.162 4.315 4.480 -0.006 0.000 0.263 149 M C 2.429 178.455 176.300 -0.458 0.000 1.063 149 M CA 1.258 56.183 55.300 -0.625 0.000 1.110 149 M CB -1.087 31.030 32.600 -0.804 0.000 1.374 149 M HN 0.442 nan 8.290 nan 0.000 0.411 150 Q N 0.628 120.184 119.800 -0.407 0.000 2.084 150 Q HA -0.180 4.156 4.340 -0.006 0.000 0.202 150 Q C 1.841 177.703 176.000 -0.229 0.000 0.978 150 Q CA 1.535 57.160 55.803 -0.297 0.000 0.844 150 Q CB 0.087 28.702 28.738 -0.206 0.000 0.898 150 Q HN 0.438 nan 8.270 nan 0.000 0.426 151 K N -0.245 120.018 120.400 -0.228 0.000 2.211 151 K HA -0.088 4.229 4.320 -0.006 0.000 0.203 151 K C 1.679 178.148 176.600 -0.218 0.000 1.050 151 K CA 0.789 56.967 56.287 -0.182 0.000 0.945 151 K CB 0.193 32.608 32.500 -0.143 0.000 0.732 151 K HN 0.220 nan 8.250 nan 0.000 0.451 152 Q N 0.710 120.315 119.800 -0.324 0.000 2.282 152 Q HA -0.013 4.323 4.340 -0.006 0.000 0.205 152 Q C -0.257 175.629 176.000 -0.190 0.000 0.915 152 Q CA 0.120 55.758 55.803 -0.275 0.000 0.949 152 Q CB 0.009 28.526 28.738 -0.369 0.000 1.035 152 Q HN 0.256 nan 8.270 nan 0.000 0.484 153 N N 0.349 118.941 118.700 -0.180 0.000 2.735 153 N HA -0.170 4.567 4.740 -0.006 0.000 0.248 153 N C -1.055 174.367 175.510 -0.146 0.000 1.083 153 N CA 0.233 53.197 53.050 -0.144 0.000 0.703 153 N CB -0.698 37.728 38.487 -0.101 0.000 1.005 153 N HN 0.147 nan 8.380 nan 0.000 0.550 154 I N 0.777 121.232 120.570 -0.192 0.000 2.353 154 I HA 0.134 4.300 4.170 -0.006 0.000 0.293 154 I C 1.531 177.526 176.117 -0.203 0.000 0.992 154 I CA 0.011 61.215 61.300 -0.160 0.000 1.268 154 I CB 1.518 39.407 38.000 -0.185 0.000 1.387 154 I HN 0.318 nan 8.210 nan 0.000 0.478 155 E N 4.741 124.869 120.200 -0.121 0.000 2.251 155 E HA 0.032 4.378 4.350 -0.006 0.000 0.194 155 E C -0.694 175.646 176.600 -0.435 0.000 0.964 155 E CA 0.619 56.862 56.400 -0.261 0.000 0.868 155 E CB 0.556 30.196 29.700 -0.100 0.000 0.828 155 E HN 0.549 nan 8.360 nan 0.000 0.481 156 Y N -0.476 119.823 120.300 -0.003 0.000 2.553 156 Y HA 0.452 4.998 4.550 -0.006 0.000 0.347 156 Y C -0.624 175.237 175.900 -0.065 0.000 1.019 156 Y CA -0.929 57.146 58.100 -0.041 0.000 1.032 156 Y CB 1.620 40.072 38.460 -0.013 0.000 1.284 156 Y HN -0.168 nan 8.280 nan 0.000 0.466 157 L N 3.757 124.971 121.223 -0.015 0.000 2.341 157 L HA 0.642 4.978 4.340 -0.006 0.000 0.278 157 L C -1.028 175.808 176.870 -0.058 0.000 1.005 157 L CA -0.617 54.218 54.840 -0.007 0.000 0.818 157 L CB 1.646 43.657 42.059 -0.079 0.000 1.259 157 L HN 0.447 nan 8.230 nan 0.000 0.418 158 L N 1.997 123.211 121.223 -0.014 0.000 2.354 158 L HA 0.788 5.125 4.340 -0.006 0.000 0.269 158 L C -0.362 176.422 176.870 -0.143 0.000 1.005 158 L CA -0.408 54.309 54.840 -0.205 0.000 0.819 158 L CB 2.450 44.230 42.059 -0.466 0.000 1.311 158 L HN 0.537 nan 8.230 nan 0.000 0.423 159 T N 0.281 114.647 114.554 -0.314 0.000 3.047 159 T HA 0.405 4.752 4.350 -0.006 0.000 0.340 159 T C -1.575 172.823 174.700 -0.502 0.000 1.421 159 T CA -0.408 61.450 62.100 -0.404 0.000 1.090 159 T CB 0.757 69.225 68.868 -0.667 0.000 1.292 159 T HN 0.275 nan 8.240 nan 0.000 0.480 160 Y N 1.923 122.067 120.300 -0.260 0.000 2.304 160 Y HA 0.640 5.186 4.550 -0.006 0.000 0.328 160 Y C 0.705 176.485 175.900 -0.199 0.000 1.123 160 Y CA -0.039 57.950 58.100 -0.185 0.000 1.218 160 Y CB 1.437 39.828 38.460 -0.114 0.000 1.207 160 Y HN 0.836 nan 8.280 nan 0.000 0.495 161 A N 2.682 125.520 122.820 0.029 0.000 2.435 161 A HA 0.626 4.943 4.320 -0.006 0.000 0.304 161 A C -1.749 175.869 177.584 0.057 0.000 1.064 161 A CA -0.610 51.446 52.037 0.032 0.000 0.727 161 A CB 1.689 20.716 19.000 0.046 0.000 1.284 161 A HN 0.614 nan 8.150 nan 0.000 0.415 162 D N 0.252 120.672 120.400 0.034 0.000 2.732 162 D HA 0.466 5.102 4.640 -0.006 0.000 0.229 162 D C 0.603 176.932 176.300 0.048 0.000 1.152 162 D CA 0.206 54.233 54.000 0.045 0.000 0.854 162 D CB 1.072 41.900 40.800 0.047 0.000 1.590 162 D HN 0.787 nan 8.370 nan 0.000 0.468 163 N N 0.047 118.794 118.700 0.078 0.000 1.194 163 N HA -0.411 4.326 4.740 -0.006 0.000 0.131 163 N C 1.398 176.987 175.510 0.132 0.000 0.688 163 N CA 2.068 55.193 53.050 0.124 0.000 0.927 163 N CB -1.072 37.528 38.487 0.188 0.000 1.224 163 N HN 0.533 nan 8.380 nan 0.000 0.529 164 F N 0.684 120.663 119.950 0.049 0.000 2.065 164 F HA -0.050 4.473 4.527 -0.006 0.000 0.298 164 F C 2.369 178.213 175.800 0.073 0.000 1.112 164 F CA 1.743 59.772 58.000 0.048 0.000 1.212 164 F CB -0.941 38.074 39.000 0.026 0.000 0.975 164 F HN 0.414 nan 8.300 nan 0.000 0.476 165 A N 1.970 124.116 122.820 -1.123 0.000 1.944 165 A HA -0.314 4.002 4.320 -0.006 0.000 0.222 165 A C 2.292 179.763 177.584 -0.188 0.000 1.237 165 A CA 3.014 54.547 52.037 -0.841 0.000 0.668 165 A CB -1.679 17.086 19.000 -0.391 0.000 0.830 165 A HN 0.679 nan 8.150 nan 0.000 0.471 166 I N -0.719 119.830 120.570 -0.035 0.000 2.145 166 I HA -0.301 3.865 4.170 -0.006 0.000 0.244 166 I C 2.718 178.871 176.117 0.060 0.000 1.075 166 I CA 1.454 62.799 61.300 0.075 0.000 1.332 166 I CB -1.012 37.024 38.000 0.060 0.000 1.033 166 I HN 0.447 nan 8.210 nan 0.000 0.410 167 G N -0.254 108.561 108.800 0.026 0.000 2.442 167 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.219 167 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.219 167 G C 1.613 176.510 174.900 -0.006 0.000 1.141 167 G CA 0.773 45.896 45.100 0.038 0.000 0.763 167 G HN 0.377 nan 8.290 nan 0.000 0.554 168 Y N 0.739 120.915 120.300 -0.207 0.000 2.163 168 Y HA -0.003 4.544 4.550 -0.005 0.000 0.288 168 Y C 2.337 178.004 175.900 -0.388 0.000 1.136 168 Y CA 1.357 59.252 58.100 -0.342 0.000 1.147 168 Y CB -0.361 37.731 38.460 -0.614 0.000 0.987 168 Y HN 0.192 nan 8.280 nan 0.000 0.509 169 F N 0.270 120.070 119.950 -0.251 0.000 2.293 169 F HA -0.101 4.422 4.527 -0.006 0.000 0.300 169 F C 2.232 177.961 175.800 -0.118 0.000 1.086 169 F CA 1.215 58.984 58.000 -0.385 0.000 1.375 169 F CB -0.255 38.411 39.000 -0.556 0.000 1.045 169 F HN -0.073 nan 8.300 nan 0.000 0.516 170 K N 0.516 120.962 120.400 0.076 0.000 2.097 170 K HA -0.159 4.157 4.320 -0.006 0.000 0.205 170 K C 1.822 178.441 176.600 0.033 0.000 1.050 170 K CA 1.276 57.621 56.287 0.096 0.000 0.938 170 K CB -0.159 32.381 32.500 0.067 0.000 0.718 170 K HN 0.175 nan 8.250 nan 0.000 0.442 171 K N 0.366 120.718 120.400 -0.081 0.000 2.288 171 K HA -0.055 4.261 4.320 -0.006 0.000 0.201 171 K C 1.499 178.027 176.600 -0.121 0.000 1.048 171 K CA 0.734 56.955 56.287 -0.111 0.000 0.956 171 K CB 0.276 32.677 32.500 -0.165 0.000 0.746 171 K HN 0.018 nan 8.250 nan 0.000 0.461 172 Q N -0.598 119.115 119.800 -0.145 0.000 2.280 172 Q HA 0.131 4.467 4.340 -0.006 0.000 0.202 172 Q C 0.728 176.889 176.000 0.269 0.000 0.903 172 Q CA 0.546 56.351 55.803 0.003 0.000 0.948 172 Q CB 1.150 29.840 28.738 -0.079 0.000 1.058 172 Q HN 0.462 nan 8.270 nan 0.000 0.493 173 G N 0.467 109.398 108.800 0.219 0.000 2.141 173 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.242 173 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.242 173 G C -0.246 174.779 174.900 0.208 0.000 0.982 173 G CA -0.329 44.886 45.100 0.190 0.000 0.662 173 G HN 0.232 nan 8.290 nan 0.000 0.527 174 F N 1.607 121.598 119.950 0.069 0.000 2.379 174 F HA 0.691 5.214 4.527 -0.006 0.000 0.332 174 F C 1.093 176.923 175.800 0.050 0.000 1.096 174 F CA 0.096 58.131 58.000 0.058 0.000 1.105 174 F CB 1.770 40.814 39.000 0.073 0.000 1.189 174 F HN 0.242 nan 8.300 nan 0.000 0.515 175 T N -1.528 113.139 114.554 0.189 0.000 2.916 175 T HA 0.419 4.765 4.350 -0.006 0.000 0.292 175 T C 0.458 175.251 174.700 0.156 0.000 1.055 175 T CA -0.970 61.216 62.100 0.144 0.000 1.009 175 T CB 2.050 70.981 68.868 0.105 0.000 1.118 175 T HN 0.574 nan 8.240 nan 0.000 0.497 176 K N -0.003 120.476 120.400 0.132 0.000 2.167 176 K HA 0.067 4.384 4.320 -0.006 0.000 0.203 176 K C 0.886 177.564 176.600 0.130 0.000 1.052 176 K CA 0.640 57.002 56.287 0.125 0.000 0.956 176 K CB 0.135 32.673 32.500 0.064 0.000 0.735 176 K HN 0.672 nan 8.250 nan 0.000 0.451 177 E N 1.531 121.797 120.200 0.111 0.000 2.223 177 E HA 0.033 4.379 4.350 -0.006 0.000 0.282 177 E C -1.010 175.710 176.600 0.200 0.000 1.046 177 E CA -0.155 56.286 56.400 0.069 0.000 0.857 177 E CB 0.451 30.174 29.700 0.038 0.000 1.055 177 E HN 0.228 nan 8.360 nan 0.000 0.409 178 H N 3.102 122.155 119.070 -0.027 0.000 2.481 178 H HA 0.224 4.776 4.556 -0.006 0.000 0.339 178 H C 0.928 176.222 175.328 -0.056 0.000 1.131 178 H CA -0.638 55.378 56.048 -0.054 0.000 1.301 178 H CB 1.459 31.181 29.762 -0.067 0.000 1.476 178 H HN 0.568 nan 8.280 nan 0.000 0.529 179 R N 2.199 122.729 120.500 0.050 0.000 2.373 179 R HA 0.174 4.511 4.340 -0.006 0.000 0.221 179 R C 0.273 176.522 176.300 -0.085 0.000 0.893 179 R CA -0.139 55.959 56.100 -0.002 0.000 1.049 179 R CB 0.594 30.897 30.300 0.004 0.000 1.119 179 R HN 0.442 nan 8.270 nan 0.000 0.535 180 M N 3.124 122.567 119.600 -0.262 0.000 2.162 180 M HA 0.347 4.823 4.480 -0.006 0.000 0.356 180 M C -2.183 174.012 176.300 -0.174 0.000 1.303 180 M CA -2.069 52.947 55.300 -0.473 0.000 1.116 180 M CB 1.070 33.047 32.600 -1.038 0.000 1.632 180 M HN -0.122 nan 8.290 nan 0.000 0.469 181 P HA -0.075 nan 4.420 nan 0.000 0.260 181 P C 0.024 177.252 177.300 -0.120 0.000 1.185 181 P CA 0.356 63.403 63.100 -0.089 0.000 0.763 181 P CB 0.399 32.054 31.700 -0.075 0.000 0.776 182 Q N 4.194 123.917 119.800 -0.128 0.000 2.096 182 Q HA -0.274 4.063 4.340 -0.006 0.000 0.208 182 Q C 1.547 177.156 176.000 -0.652 0.000 0.993 182 Q CA 1.756 57.360 55.803 -0.332 0.000 0.862 182 Q CB -0.043 28.546 28.738 -0.248 0.000 0.915 182 Q HN 0.511 nan 8.270 nan 0.000 0.416 183 E N 0.014 119.991 120.200 -0.371 0.000 2.510 183 E HA -0.186 4.160 4.350 -0.006 0.000 0.202 183 E C 1.152 177.627 176.600 -0.209 0.000 1.072 183 E CA 0.711 56.929 56.400 -0.304 0.000 0.883 183 E CB -0.003 29.597 29.700 -0.166 0.000 0.818 183 E HN 0.273 nan 8.360 nan 0.000 0.548 184 K N 0.761 121.038 120.400 -0.206 0.000 2.116 184 K HA -0.040 4.276 4.320 -0.006 0.000 0.203 184 K C 2.048 178.685 176.600 0.061 0.000 1.052 184 K CA 1.372 57.636 56.287 -0.038 0.000 0.952 184 K CB -0.454 32.039 32.500 -0.012 0.000 0.729 184 K HN 0.525 nan 8.250 nan 0.000 0.446 185 W N 1.169 122.383 121.300 -0.144 0.000 2.812 185 W HA 0.272 4.929 4.660 -0.006 0.000 0.263 185 W C 0.058 176.601 176.519 0.041 0.000 1.284 185 W CA -0.706 56.493 57.345 -0.244 0.000 1.430 185 W CB -0.367 28.696 29.460 -0.661 0.000 1.088 185 W HN -0.238 nan 8.180 nan 0.000 0.623 186 K N 1.678 121.759 120.400 -0.532 0.000 2.491 186 K HA 0.202 4.518 4.320 -0.006 0.000 0.279 186 K C 1.136 177.705 176.600 -0.051 0.000 1.026 186 K CA 2.292 58.291 56.287 -0.479 0.000 1.070 186 K CB 0.104 32.235 32.500 -0.615 0.000 0.887 186 K HN 0.376 nan 8.250 nan 0.000 0.481 187 G N 2.443 111.221 108.800 -0.037 0.000 2.241 187 G HA2 -0.314 3.642 3.960 -0.006 0.000 0.244 187 G HA3 -0.314 3.642 3.960 -0.006 0.000 0.244 187 G C 0.535 175.291 174.900 -0.240 0.000 0.998 187 G CA 0.434 45.445 45.100 -0.148 0.000 0.621 187 G HN 0.597 nan 8.290 nan 0.000 0.519 188 Y N -0.049 120.298 120.300 0.078 0.000 2.594 188 Y HA 0.538 5.085 4.550 -0.006 0.000 0.283 188 Y C 1.670 177.590 175.900 0.033 0.000 1.140 188 Y CA -0.006 58.124 58.100 0.050 0.000 1.261 188 Y CB 0.524 38.959 38.460 -0.042 0.000 1.358 188 Y HN 0.216 nan 8.280 nan 0.000 0.513 189 I N 1.660 122.391 120.570 0.268 0.000 2.321 189 I HA 0.163 4.329 4.170 -0.006 0.000 0.291 189 I C -0.060 176.224 176.117 0.278 0.000 0.998 189 I CA -0.853 60.577 61.300 0.216 0.000 1.227 189 I CB 1.370 39.391 38.000 0.036 0.000 1.368 189 I HN -0.026 nan 8.210 nan 0.000 0.466 190 K N 3.992 124.484 120.400 0.154 0.000 2.485 190 K HA -0.074 4.242 4.320 -0.006 0.000 0.277 190 K C -0.272 176.267 176.600 -0.103 0.000 0.990 190 K CA 0.205 56.433 56.287 -0.100 0.000 0.994 190 K CB 0.376 32.630 32.500 -0.410 0.000 0.906 190 K HN 0.424 nan 8.250 nan 0.000 0.488 191 D N 3.858 124.207 120.400 -0.085 0.000 2.443 191 D HA 0.121 4.758 4.640 -0.006 0.000 0.221 191 D C -1.404 174.816 176.300 -0.135 0.000 1.097 191 D CA -0.222 53.855 54.000 0.129 0.000 0.865 191 D CB 0.039 41.008 40.800 0.281 0.000 1.034 191 D HN 0.258 nan 8.370 nan 0.000 0.511 192 Y N 2.012 122.332 120.300 0.033 0.000 2.326 192 Y HA 0.225 4.772 4.550 -0.006 0.000 0.337 192 Y C 1.452 177.350 175.900 -0.004 0.000 1.023 192 Y CA -0.780 57.254 58.100 -0.111 0.000 1.143 192 Y CB 1.456 39.669 38.460 -0.412 0.000 1.183 192 Y HN 0.274 nan 8.280 nan 0.000 0.485 193 D N 2.477 122.966 120.400 0.149 0.000 2.277 193 D HA -0.067 4.570 4.640 -0.006 0.000 0.208 193 D C 1.917 178.274 176.300 0.095 0.000 0.962 193 D CA 0.921 54.990 54.000 0.115 0.000 0.865 193 D CB 0.072 40.919 40.800 0.077 0.000 0.939 193 D HN 0.944 nan 8.370 nan 0.000 0.510 194 G N 0.182 109.026 108.800 0.074 0.000 2.920 194 G HA2 0.211 4.167 3.960 -0.006 0.000 0.208 194 G HA3 0.211 4.167 3.960 -0.006 0.000 0.208 194 G C 0.723 175.633 174.900 0.017 0.000 1.159 194 G CA 0.279 45.395 45.100 0.027 0.000 0.784 194 G HN 0.298 nan 8.290 nan 0.000 0.535 195 G N -1.167 107.668 108.800 0.058 0.000 2.533 195 G HA2 0.484 4.441 3.960 -0.006 0.000 0.304 195 G HA3 0.484 4.441 3.960 -0.006 0.000 0.304 195 G C -0.984 174.080 174.900 0.273 0.000 1.263 195 G CA -0.425 44.751 45.100 0.126 0.000 0.964 195 G HN -0.032 nan 8.290 nan 0.000 0.479 196 T N 1.554 116.238 114.554 0.216 0.000 2.728 196 T HA 0.276 4.622 4.350 -0.006 0.000 0.296 196 T C -0.110 174.622 174.700 0.053 0.000 0.940 196 T CA -0.168 62.012 62.100 0.134 0.000 1.013 196 T CB 1.035 69.949 68.868 0.077 0.000 0.912 196 T HN 0.328 nan 8.240 nan 0.000 0.484 197 L N 5.741 126.928 121.223 -0.061 0.000 2.315 197 L HA 0.479 4.815 4.340 -0.006 0.000 0.283 197 L C -0.378 176.417 176.870 -0.126 0.000 1.089 197 L CA 0.304 54.897 54.840 -0.412 0.000 0.833 197 L CB -0.090 41.660 42.059 -0.515 0.000 1.170 197 L HN 0.632 nan 8.230 nan 0.000 0.442 198 M N 4.920 124.367 119.600 -0.254 0.000 2.598 198 M HA 0.531 5.007 4.480 -0.006 0.000 0.317 198 M C -0.592 175.598 176.300 -0.184 0.000 1.179 198 M CA -0.607 54.637 55.300 -0.094 0.000 0.936 198 M CB 2.249 34.849 32.600 -0.000 0.000 1.713 198 M HN 0.647 nan 8.290 nan 0.000 0.460 199 E N 0.507 120.602 120.200 -0.174 0.000 2.367 199 E HA 0.651 4.997 4.350 -0.006 0.000 0.273 199 E C -1.769 174.627 176.600 -0.339 0.000 0.903 199 E CA -1.033 55.189 56.400 -0.297 0.000 0.764 199 E CB 2.332 31.731 29.700 -0.502 0.000 1.252 199 E HN 0.690 nan 8.360 nan 0.000 0.446 200 C N 3.429 122.364 119.300 -0.609 0.000 2.381 200 C HA 0.478 4.934 4.460 -0.006 0.000 0.328 200 C C -1.191 173.632 174.990 -0.277 0.000 1.190 200 C CA -0.591 58.026 59.018 -0.668 0.000 1.369 200 C CB -0.197 26.639 27.740 -1.506 0.000 2.029 200 C HN 0.796 nan 8.230 nan 0.000 0.448 201 Y N 6.884 127.042 120.300 -0.237 0.000 2.359 201 Y HA 0.575 5.121 4.550 -0.006 0.000 0.330 201 Y C -0.087 175.625 175.900 -0.314 0.000 1.143 201 Y CA -0.590 57.316 58.100 -0.323 0.000 1.318 201 Y CB 0.470 38.806 38.460 -0.206 0.000 1.234 201 Y HN 0.561 nan 8.280 nan 0.000 0.522 202 I N 7.363 127.362 120.570 -0.951 0.000 2.388 202 I HA 0.078 4.244 4.170 -0.006 0.000 0.281 202 I C -0.323 175.161 176.117 -1.055 0.000 1.046 202 I CA -0.527 60.276 61.300 -0.829 0.000 1.187 202 I CB -0.194 37.402 38.000 -0.672 0.000 1.351 202 I HN 0.705 nan 8.210 nan 0.000 0.472 203 H N 9.269 127.799 119.070 -0.900 0.000 2.764 203 H HA 0.180 4.732 4.556 -0.006 0.000 0.341 203 H C -1.278 173.814 175.328 -0.393 0.000 1.072 203 H CA -0.660 54.943 56.048 -0.742 0.000 1.444 203 H CB 1.265 30.778 29.762 -0.414 0.000 1.458 203 H HN 0.321 nan 8.280 nan 0.000 0.572 204 P HA -0.209 nan 4.420 nan 0.000 0.218 204 P C -0.417 176.808 177.300 -0.124 0.000 1.146 204 P CA 1.591 64.453 63.100 -0.397 0.000 0.813 204 P CB -0.016 31.474 31.700 -0.351 0.000 0.778 205 Y N -3.016 117.247 120.300 -0.063 0.000 2.658 205 Y HA 0.612 5.158 4.550 -0.006 0.000 0.273 205 Y C -0.488 175.465 175.900 0.087 0.000 0.992 205 Y CA -1.511 56.618 58.100 0.047 0.000 1.105 205 Y CB -0.372 38.102 38.460 0.024 0.000 1.188 205 Y HN -0.385 nan 8.280 nan 0.000 0.616 206 V N 1.489 121.439 119.914 0.060 0.000 2.532 206 V HA 0.234 4.350 4.120 -0.006 0.000 0.295 206 V C -0.414 175.482 176.094 -0.330 0.000 1.041 206 V CA -0.573 61.603 62.300 -0.207 0.000 0.926 206 V CB 1.828 33.365 31.823 -0.476 0.000 0.992 206 V HN 0.393 nan 8.190 nan 0.000 0.457 207 D N 3.171 123.378 120.400 -0.320 0.000 2.347 207 D HA 0.227 4.863 4.640 -0.006 0.000 0.235 207 D C -1.257 174.843 176.300 -0.334 0.000 1.149 207 D CA -0.077 53.793 54.000 -0.216 0.000 0.850 207 D CB 0.475 41.214 40.800 -0.102 0.000 1.061 207 D HN 0.404 nan 8.370 nan 0.000 0.487 208 Y N 2.707 122.980 120.300 -0.046 0.000 2.342 208 Y HA 0.423 4.969 4.550 -0.006 0.000 0.338 208 Y C 1.622 177.495 175.900 -0.045 0.000 0.965 208 Y CA -0.096 57.974 58.100 -0.051 0.000 1.159 208 Y CB 1.716 40.132 38.460 -0.074 0.000 1.157 208 Y HN 0.615 nan 8.280 nan 0.000 0.486 209 G N 3.086 111.932 108.800 0.076 0.000 2.698 209 G HA2 -0.345 3.611 3.960 -0.006 0.000 0.337 209 G HA3 -0.345 3.611 3.960 -0.006 0.000 0.337 209 G C 0.108 175.019 174.900 0.018 0.000 1.196 209 G CA 1.165 46.282 45.100 0.027 0.000 0.965 209 G HN 0.817 nan 8.290 nan 0.000 0.550 210 R N 0.000 120.509 120.500 0.015 0.000 2.786 210 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 210 R CA 0.000 56.113 56.100 0.022 0.000 0.921 210 R CB 0.000 30.312 30.300 0.020 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535