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 3ha4_1_A DATA FIRST_RESID 58 DATA SEQUENCE EELEAQRQRH NDPRRPPWPL LHQRVVLLRE GKGAPEDIAL MWEQTKHYYP DATA SEQUENCE ADWLIPLELT QVLKYSSGKY LQTYVADPDE MRKEVLMQLL NVKYGRVSDP DATA SEQUENCE NGGRVNKDVE EIISMAVDDL ENMDLNP 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 58 E HA 0.000 nan 4.350 nan 0.000 0.291 58 E C 0.000 176.592 176.600 -0.014 0.000 1.382 58 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 58 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 59 E N -0.607 119.583 120.200 -0.018 0.000 2.665 59 E HA 0.294 4.644 4.350 0.000 0.000 0.225 59 E C 0.901 177.484 176.600 -0.028 0.000 0.922 59 E CA 0.155 56.541 56.400 -0.024 0.000 1.242 59 E CB 0.398 30.085 29.700 -0.022 0.000 1.197 59 E HN 0.173 nan 8.360 nan 0.000 0.581 60 L N 1.123 122.332 121.223 -0.024 0.000 2.551 60 L HA 0.014 4.354 4.340 0.000 0.000 0.228 60 L C 1.777 178.633 176.870 -0.024 0.000 1.153 60 L CA 1.002 55.826 54.840 -0.027 0.000 0.851 60 L CB 0.144 42.190 42.059 -0.023 0.000 0.959 60 L HN 0.108 nan 8.230 nan 0.000 0.451 61 E N -0.516 119.672 120.200 -0.020 0.000 2.030 61 E HA 0.007 4.357 4.350 0.000 0.000 0.189 61 E C 2.270 178.860 176.600 -0.018 0.000 0.974 61 E CA 1.122 57.513 56.400 -0.014 0.000 0.807 61 E CB -0.381 29.313 29.700 -0.011 0.000 0.771 61 E HN 0.382 nan 8.360 nan 0.000 0.451 62 A N 1.253 124.056 122.820 -0.030 0.000 2.084 62 A HA -0.248 4.072 4.320 0.000 0.000 0.221 62 A C 2.030 179.580 177.584 -0.058 0.000 1.161 62 A CA 1.692 53.701 52.037 -0.046 0.000 0.653 62 A CB -0.472 18.490 19.000 -0.064 0.000 0.802 62 A HN 0.265 nan 8.150 nan 0.000 0.457 63 Q N -1.550 118.222 119.800 -0.046 0.000 2.212 63 Q HA 0.008 4.348 4.340 0.000 0.000 0.199 63 Q C 2.332 178.337 176.000 0.008 0.000 0.950 63 Q CA 0.588 56.367 55.803 -0.041 0.000 0.863 63 Q CB -0.055 28.653 28.738 -0.049 0.000 0.944 63 Q HN 0.608 nan 8.270 nan 0.000 0.465 64 R N 0.911 121.417 120.500 0.009 0.000 2.090 64 R HA -0.108 4.232 4.340 0.000 0.000 0.228 64 R C 1.940 178.292 176.300 0.087 0.000 1.110 64 R CA 1.217 57.344 56.100 0.046 0.000 0.973 64 R CB 0.168 30.481 30.300 0.021 0.000 0.869 64 R HN 0.348 nan 8.270 nan 0.000 0.440 65 Q N -0.330 119.499 119.800 0.049 0.000 2.046 65 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 65 Q C 2.102 178.151 176.000 0.082 0.000 0.975 65 Q CA 1.515 57.350 55.803 0.054 0.000 0.836 65 Q CB -0.043 28.712 28.738 0.028 0.000 0.896 65 Q HN 0.277 nan 8.270 nan 0.000 0.428 66 R N -0.351 120.189 120.500 0.068 0.000 2.148 66 R HA -0.078 4.262 4.340 0.000 0.000 0.223 66 R C 2.278 178.708 176.300 0.217 0.000 1.088 66 R CA 0.951 57.130 56.100 0.131 0.000 0.985 66 R CB -0.265 29.973 30.300 -0.105 0.000 0.880 66 R HN 0.384 nan 8.270 nan 0.000 0.451 67 H N 0.860 119.963 119.070 0.055 0.000 2.428 67 H HA 0.040 4.596 4.556 0.000 0.000 0.296 67 H C 0.957 176.305 175.328 0.034 0.000 1.062 67 H CA 0.976 57.046 56.048 0.037 0.000 1.350 67 H CB 0.361 30.133 29.762 0.017 0.000 1.403 67 H HN 0.092 nan 8.280 nan 0.000 0.533 68 N N 1.370 120.090 118.700 0.034 0.000 2.494 68 N HA -0.091 4.649 4.740 0.000 0.000 0.182 68 N C 0.008 175.502 175.510 -0.026 0.000 1.076 68 N CA 0.262 53.301 53.050 -0.019 0.000 0.908 68 N CB -0.443 38.076 38.487 0.053 0.000 0.967 68 N HN 0.382 nan 8.380 nan 0.000 0.449 69 D N 1.271 121.685 120.400 0.023 0.000 2.472 69 D HA -0.012 4.628 4.640 0.000 0.000 0.248 69 D C -1.534 174.750 176.300 -0.027 0.000 1.174 69 D CA -1.381 52.653 54.000 0.055 0.000 0.883 69 D CB 1.220 42.152 40.800 0.220 0.000 1.149 69 D HN 0.074 nan 8.370 nan 0.000 0.488 70 P HA -0.050 nan 4.420 nan 0.000 0.222 70 P C 0.767 178.037 177.300 -0.049 0.000 1.147 70 P CA 0.865 63.943 63.100 -0.037 0.000 0.790 70 P CB 0.217 31.908 31.700 -0.015 0.000 0.780 71 R N -0.440 120.042 120.500 -0.029 0.000 2.310 71 R HA 0.094 4.434 4.340 0.000 0.000 0.202 71 R C 1.088 177.308 176.300 -0.134 0.000 0.933 71 R CA -0.136 55.945 56.100 -0.032 0.000 1.054 71 R CB -0.343 29.977 30.300 0.034 0.000 0.985 71 R HN 0.229 nan 8.270 nan 0.000 0.489 72 R N 3.092 123.411 120.500 -0.301 0.000 2.401 72 R HA 0.130 4.470 4.340 0.000 0.000 0.299 72 R C -2.361 173.703 176.300 -0.394 0.000 1.064 72 R CA -1.434 54.208 56.100 -0.764 0.000 1.000 72 R CB 0.394 30.139 30.300 -0.925 0.000 0.973 72 R HN -0.178 nan 8.270 nan 0.000 0.438 73 P HA 0.171 nan 4.420 nan 0.000 0.271 73 P C -2.522 174.801 177.300 0.037 0.000 1.220 73 P CA -1.274 61.786 63.100 -0.067 0.000 0.768 73 P CB 0.520 32.230 31.700 0.018 0.000 0.848 74 P HA -0.036 nan 4.420 nan 0.000 0.269 74 P C 0.446 177.809 177.300 0.105 0.000 1.209 74 P CA -0.257 62.908 63.100 0.110 0.000 0.776 74 P CB 0.466 32.199 31.700 0.055 0.000 0.876 75 W N 5.925 127.140 121.300 -0.142 0.000 2.338 75 W HA -0.106 4.555 4.660 0.000 0.000 0.304 75 W C -1.178 175.222 176.519 -0.199 0.000 1.212 75 W CA 1.821 58.904 57.345 -0.437 0.000 1.264 75 W CB -1.864 27.108 29.460 -0.813 0.000 1.142 75 W HN 0.464 nan 8.180 nan 0.000 0.512 76 P HA -0.144 nan 4.420 nan 0.000 0.219 76 P C 1.717 178.897 177.300 -0.200 0.000 1.150 76 P CA 1.441 64.420 63.100 -0.201 0.000 0.814 76 P CB -0.292 31.425 31.700 0.028 0.000 0.787 77 L N -1.208 119.943 121.223 -0.121 0.000 2.179 77 L HA -0.014 4.326 4.340 0.000 0.000 0.208 77 L C 1.976 178.766 176.870 -0.133 0.000 1.096 77 L CA 1.398 56.180 54.840 -0.098 0.000 0.779 77 L CB -1.183 40.845 42.059 -0.051 0.000 0.922 77 L HN -0.156 nan 8.230 nan 0.000 0.443 78 L N -0.604 120.515 121.223 -0.172 0.000 2.056 78 L HA -0.219 4.121 4.340 0.000 0.000 0.207 78 L C 2.677 179.381 176.870 -0.276 0.000 1.078 78 L CA 2.081 56.816 54.840 -0.175 0.000 0.749 78 L CB -1.082 40.903 42.059 -0.124 0.000 0.901 78 L HN 0.532 nan 8.230 nan 0.000 0.433 79 H N -0.550 118.155 119.070 -0.608 0.000 2.353 79 H HA -0.205 4.351 4.556 0.000 0.000 0.300 79 H C 2.056 177.167 175.328 -0.362 0.000 1.090 79 H CA 2.030 57.698 56.048 -0.633 0.000 1.327 79 H CB 0.092 29.183 29.762 -1.117 0.000 1.383 79 H HN 0.580 nan 8.280 nan 0.000 0.508 80 Q N 0.561 120.231 119.800 -0.217 0.000 2.124 80 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 80 Q C 2.438 178.334 176.000 -0.174 0.000 0.977 80 Q CA 1.141 56.848 55.803 -0.160 0.000 0.850 80 Q CB 0.080 28.770 28.738 -0.080 0.000 0.901 80 Q HN 0.399 nan 8.270 nan 0.000 0.429 81 R N -0.887 119.518 120.500 -0.159 0.000 2.115 81 R HA -0.040 4.300 4.340 0.000 0.000 0.226 81 R C 2.190 178.412 176.300 -0.131 0.000 1.100 81 R CA 1.059 57.088 56.100 -0.118 0.000 0.980 81 R CB 0.154 30.404 30.300 -0.084 0.000 0.875 81 R HN 0.131 nan 8.270 nan 0.000 0.445 82 V N -0.010 119.794 119.914 -0.182 0.000 2.719 82 V HA -0.129 3.991 4.120 0.000 0.000 0.252 82 V C 1.935 177.911 176.094 -0.196 0.000 1.065 82 V CA 1.168 63.369 62.300 -0.166 0.000 1.086 82 V CB 0.217 31.934 31.823 -0.177 0.000 0.700 82 V HN 0.122 nan 8.190 nan 0.000 0.467 83 V N -0.459 119.284 119.914 -0.285 0.000 3.041 83 V HA -0.087 4.033 4.120 0.000 0.000 0.260 83 V C 2.177 178.187 176.094 -0.140 0.000 1.105 83 V CA 0.929 63.081 62.300 -0.247 0.000 1.125 83 V CB -0.121 31.504 31.823 -0.331 0.000 0.730 83 V HN 0.387 nan 8.190 nan 0.000 0.479 84 L N -0.651 120.501 121.223 -0.119 0.000 2.291 84 L HA 0.021 4.361 4.340 0.000 0.000 0.214 84 L C 2.035 178.868 176.870 -0.060 0.000 1.120 84 L CA 1.537 56.330 54.840 -0.078 0.000 0.799 84 L CB -0.697 41.320 42.059 -0.071 0.000 0.925 84 L HN 0.252 nan 8.230 nan 0.000 0.446 85 L N -1.295 119.891 121.223 -0.062 0.000 2.056 85 L HA -0.193 4.147 4.340 0.000 0.000 0.207 85 L C 2.531 179.381 176.870 -0.032 0.000 1.078 85 L CA 1.005 55.828 54.840 -0.030 0.000 0.749 85 L CB -0.360 41.688 42.059 -0.017 0.000 0.901 85 L HN 0.140 nan 8.230 nan 0.000 0.433 86 R N -0.113 120.357 120.500 -0.049 0.000 2.285 86 R HA -0.171 4.169 4.340 0.000 0.000 0.213 86 R C 1.631 177.890 176.300 -0.068 0.000 1.068 86 R CA 0.767 56.832 56.100 -0.058 0.000 1.004 86 R CB 0.133 30.412 30.300 -0.034 0.000 0.873 86 R HN 0.169 nan 8.270 nan 0.000 0.467 87 E N -0.893 119.273 120.200 -0.056 0.000 2.476 87 E HA 0.094 4.444 4.350 0.000 0.000 0.196 87 E C 0.305 176.884 176.600 -0.035 0.000 1.029 87 E CA 0.514 56.884 56.400 -0.049 0.000 0.896 87 E CB 0.592 30.266 29.700 -0.044 0.000 1.012 87 E HN 0.287 nan 8.360 nan 0.000 0.475 88 G N 1.781 110.565 108.800 -0.026 0.000 2.295 88 G HA2 -0.327 3.633 3.960 0.000 0.000 0.287 88 G HA3 -0.327 3.633 3.960 0.000 0.000 0.287 88 G C 0.638 175.546 174.900 0.012 0.000 1.055 88 G CA 0.695 45.804 45.100 0.015 0.000 0.922 88 G HN 0.314 nan 8.290 nan 0.000 0.503 89 K N -0.725 119.671 120.400 -0.008 0.000 2.483 89 K HA 0.270 4.590 4.320 0.000 0.000 0.206 89 K C 1.499 178.084 176.600 -0.025 0.000 1.086 89 K CA 0.339 56.618 56.287 -0.014 0.000 1.052 89 K CB 0.933 33.420 32.500 -0.021 0.000 0.904 89 K HN 0.417 nan 8.250 nan 0.000 0.557 90 G N 0.474 109.255 108.800 -0.032 0.000 2.736 90 G HA2 0.535 4.495 3.960 0.000 0.000 0.229 90 G HA3 0.535 4.495 3.960 0.000 0.000 0.229 90 G C -1.021 173.839 174.900 -0.066 0.000 1.380 90 G CA -0.468 44.602 45.100 -0.050 0.000 1.040 90 G HN 0.088 nan 8.290 nan 0.000 0.568 91 A N 0.694 123.464 122.820 -0.083 0.000 2.654 91 A HA 0.629 4.949 4.320 0.000 0.000 0.345 91 A C -1.345 176.130 177.584 -0.182 0.000 1.368 91 A CA -1.242 50.729 52.037 -0.109 0.000 0.895 91 A CB 1.111 20.070 19.000 -0.068 0.000 1.143 91 A HN 0.336 nan 8.150 nan 0.000 0.490 92 P HA -0.167 nan 4.420 nan 0.000 0.221 92 P C 1.062 178.001 177.300 -0.602 0.000 1.150 92 P CA 0.975 63.703 63.100 -0.619 0.000 0.800 92 P CB 0.248 31.199 31.700 -1.248 0.000 0.787 93 E N 0.274 120.232 120.200 -0.404 0.000 2.401 93 E HA -0.173 4.177 4.350 0.000 0.000 0.199 93 E C 0.268 176.863 176.600 -0.008 0.000 1.023 93 E CA 1.048 57.435 56.400 -0.022 0.000 0.859 93 E CB -0.777 28.960 29.700 0.062 0.000 0.780 93 E HN 0.213 nan 8.360 nan 0.000 0.523 94 D N 0.142 120.512 120.400 -0.050 0.000 2.395 94 D HA 0.250 4.890 4.640 0.000 0.000 0.213 94 D C 1.596 177.911 176.300 0.025 0.000 1.110 94 D CA -0.242 53.756 54.000 -0.003 0.000 0.835 94 D CB 0.082 40.877 40.800 -0.009 0.000 0.965 94 D HN 0.171 nan 8.370 nan 0.000 0.505 95 I N 1.203 121.782 120.570 0.015 0.000 2.127 95 I HA -0.304 3.866 4.170 0.000 0.000 0.241 95 I C 2.429 178.634 176.117 0.147 0.000 1.075 95 I CA 1.273 62.611 61.300 0.063 0.000 1.334 95 I CB -0.056 37.968 38.000 0.040 0.000 1.040 95 I HN -0.010 nan 8.210 nan 0.000 0.405 96 A N 0.531 123.435 122.820 0.140 0.000 1.892 96 A HA -0.239 4.081 4.320 0.000 0.000 0.218 96 A C 2.376 180.065 177.584 0.175 0.000 1.188 96 A CA 1.789 53.938 52.037 0.186 0.000 0.631 96 A CB -0.974 18.103 19.000 0.129 0.000 0.822 96 A HN 0.498 nan 8.150 nan 0.000 0.447 97 L N -1.164 120.126 121.223 0.112 0.000 2.056 97 L HA -0.127 4.213 4.340 0.000 0.000 0.207 97 L C 2.473 179.406 176.870 0.105 0.000 1.078 97 L CA 2.134 57.022 54.840 0.080 0.000 0.749 97 L CB -0.520 41.572 42.059 0.055 0.000 0.901 97 L HN 0.470 nan 8.230 nan 0.000 0.433 98 M N -1.377 118.301 119.600 0.130 0.000 2.175 98 M HA -0.278 4.202 4.480 0.000 0.000 0.264 98 M C 2.175 178.620 176.300 0.243 0.000 1.063 98 M CA 2.065 57.456 55.300 0.152 0.000 1.119 98 M CB -0.520 32.147 32.600 0.111 0.000 1.377 98 M HN 0.525 nan 8.290 nan 0.000 0.415 99 W N 1.212 122.551 121.300 0.065 0.000 2.379 99 W HA -0.248 4.412 4.660 0.001 0.000 0.307 99 W C 1.884 178.461 176.519 0.098 0.000 1.200 99 W CA 1.472 58.864 57.345 0.079 0.000 1.297 99 W CB -0.117 29.380 29.460 0.061 0.000 1.140 99 W HN 0.177 nan 8.180 nan 0.000 0.507 100 E N 0.884 121.013 120.200 -0.118 0.000 2.118 100 E HA -0.275 4.075 4.350 0.000 0.000 0.195 100 E C 2.147 178.651 176.600 -0.160 0.000 0.992 100 E CA 2.107 58.362 56.400 -0.242 0.000 0.804 100 E CB -0.699 28.946 29.700 -0.092 0.000 0.741 100 E HN 0.457 nan 8.360 nan 0.000 0.458 101 Q N -0.835 118.974 119.800 0.015 0.000 2.124 101 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 101 Q C 2.248 178.389 176.000 0.234 0.000 0.977 101 Q CA 1.949 57.871 55.803 0.197 0.000 0.850 101 Q CB -0.279 28.636 28.738 0.295 0.000 0.901 101 Q HN 0.484 nan 8.270 nan 0.000 0.429 102 T N -0.806 113.826 114.554 0.130 0.000 2.896 102 T HA -0.055 4.295 4.350 0.000 0.000 0.263 102 T C 1.681 176.359 174.700 -0.036 0.000 1.050 102 T CA 0.718 62.954 62.100 0.227 0.000 1.140 102 T CB 0.019 69.083 68.868 0.326 0.000 0.877 102 T HN 0.093 nan 8.240 nan 0.000 0.457 103 K N -0.076 120.051 120.400 -0.455 0.000 2.103 103 K HA -0.159 4.161 4.320 0.000 0.000 0.207 103 K C 2.429 178.894 176.600 -0.225 0.000 1.048 103 K CA 1.572 57.596 56.287 -0.439 0.000 0.930 103 K CB -0.362 31.746 32.500 -0.653 0.000 0.716 103 K HN 0.582 nan 8.250 nan 0.000 0.444 104 H N -0.635 118.237 119.070 -0.331 0.000 2.329 104 H HA -0.054 4.502 4.556 -0.000 0.000 0.306 104 H C 1.429 176.473 175.328 -0.473 0.000 1.062 104 H CA 1.464 57.256 56.048 -0.426 0.000 1.364 104 H CB 0.275 29.681 29.762 -0.593 0.000 1.409 104 H HN 0.160 nan 8.280 nan 0.000 0.519 105 Y N -0.816 119.326 120.300 -0.263 0.000 2.448 105 Y HA 0.007 4.557 4.550 -0.000 0.000 0.289 105 Y C 0.332 175.708 175.900 -0.874 0.000 1.114 105 Y CA 0.411 58.125 58.100 -0.643 0.000 1.235 105 Y CB 0.387 38.357 38.460 -0.818 0.000 1.045 105 Y HN 0.167 nan 8.280 nan 0.000 0.554 106 Y N -0.659 119.736 120.300 0.158 0.000 2.501 106 Y HA 0.342 4.892 4.550 0.000 0.000 0.331 106 Y C -2.066 173.881 175.900 0.077 0.000 0.950 106 Y CA -3.028 55.151 58.100 0.132 0.000 1.120 106 Y CB 0.184 38.795 38.460 0.253 0.000 1.154 106 Y HN -0.065 nan 8.280 nan 0.000 0.630 107 P HA -0.079 nan 4.420 nan 0.000 0.230 107 P C 1.185 178.557 177.300 0.119 0.000 1.158 107 P CA 1.306 64.443 63.100 0.061 0.000 0.769 107 P CB 0.427 32.119 31.700 -0.013 0.000 0.807 108 A N -0.869 122.030 122.820 0.131 0.000 2.267 108 A HA 0.080 4.400 4.320 0.000 0.000 0.213 108 A C 0.805 178.496 177.584 0.179 0.000 1.192 108 A CA 0.044 52.163 52.037 0.136 0.000 0.851 108 A CB -0.793 18.262 19.000 0.090 0.000 0.881 108 A HN 0.097 nan 8.150 nan 0.000 0.494 109 D N -0.579 119.936 120.400 0.192 0.000 2.345 109 D HA 0.196 4.836 4.640 0.000 0.000 0.247 109 D C 1.045 177.492 176.300 0.244 0.000 1.108 109 D CA -0.191 53.898 54.000 0.147 0.000 0.894 109 D CB 0.347 41.255 40.800 0.180 0.000 1.203 109 D HN 0.472 nan 8.370 nan 0.000 0.430 110 W N 3.580 124.983 121.300 0.172 0.000 2.901 110 W HA 0.082 4.742 4.660 -0.000 0.000 0.281 110 W C 0.861 177.501 176.519 0.201 0.000 1.167 110 W CA -0.335 57.109 57.345 0.164 0.000 1.506 110 W CB -0.762 28.757 29.460 0.098 0.000 0.985 110 W HN 0.314 nan 8.180 nan 0.000 0.590 111 L N 2.305 123.139 121.223 -0.648 0.000 1.994 111 L HA -0.080 4.260 4.340 0.000 0.000 0.208 111 L C 2.380 179.252 176.870 0.003 0.000 1.071 111 L CA 1.971 56.502 54.840 -0.516 0.000 0.745 111 L CB -1.104 40.658 42.059 -0.495 0.000 0.892 111 L HN -0.116 nan 8.230 nan 0.000 0.431 112 I N -0.334 120.314 120.570 0.130 0.000 2.179 112 I HA -0.203 3.967 4.170 0.000 0.000 0.242 112 I C -0.331 175.875 176.117 0.149 0.000 1.088 112 I CA 1.121 62.503 61.300 0.137 0.000 1.357 112 I CB -1.450 36.657 38.000 0.179 0.000 1.051 112 I HN 0.242 nan 8.210 nan 0.000 0.409 113 P HA -0.186 nan 4.420 nan 0.000 0.216 113 P C 1.820 179.178 177.300 0.097 0.000 1.150 113 P CA 1.157 64.352 63.100 0.159 0.000 0.837 113 P CB 0.026 31.884 31.700 0.264 0.000 0.786 114 L N 0.115 121.437 121.223 0.165 0.000 2.012 114 L HA -0.187 4.153 4.340 0.000 0.000 0.210 114 L C 2.261 179.180 176.870 0.083 0.000 1.073 114 L CA 2.077 57.014 54.840 0.161 0.000 0.748 114 L CB -1.234 40.993 42.059 0.281 0.000 0.891 114 L HN -0.171 nan 8.230 nan 0.000 0.431 115 E N -0.737 119.496 120.200 0.055 0.000 2.051 115 E HA -0.189 4.161 4.350 0.000 0.000 0.192 115 E C 2.059 178.646 176.600 -0.022 0.000 0.991 115 E CA 1.176 57.577 56.400 0.001 0.000 0.799 115 E CB -0.367 29.290 29.700 -0.072 0.000 0.748 115 E HN 0.306 nan 8.360 nan 0.000 0.449 116 L N 0.567 121.766 121.223 -0.039 0.000 2.079 116 L HA -0.165 4.175 4.340 0.000 0.000 0.210 116 L C 2.246 179.053 176.870 -0.104 0.000 1.081 116 L CA 1.899 56.685 54.840 -0.091 0.000 0.752 116 L CB -1.415 40.536 42.059 -0.179 0.000 0.896 116 L HN 0.207 nan 8.230 nan 0.000 0.433 117 T N -1.009 113.495 114.554 -0.083 0.000 2.720 117 T HA -0.205 4.145 4.350 0.000 0.000 0.268 117 T C 1.838 176.477 174.700 -0.101 0.000 1.037 117 T CA 1.152 63.199 62.100 -0.089 0.000 1.144 117 T CB -0.070 68.771 68.868 -0.045 0.000 0.864 117 T HN 0.314 nan 8.240 nan 0.000 0.444 118 Q N 0.731 120.505 119.800 -0.043 0.000 2.124 118 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 118 Q C 2.641 178.642 176.000 0.002 0.000 0.977 118 Q CA 0.881 56.684 55.803 0.000 0.000 0.850 118 Q CB -1.234 27.592 28.738 0.146 0.000 0.901 118 Q HN 0.418 nan 8.270 nan 0.000 0.429 119 V N 1.369 121.275 119.914 -0.013 0.000 2.287 119 V HA -0.257 3.863 4.120 0.000 0.000 0.248 119 V C 2.440 178.511 176.094 -0.038 0.000 1.053 119 V CA 1.626 63.918 62.300 -0.013 0.000 1.027 119 V CB -0.733 31.086 31.823 -0.006 0.000 0.646 119 V HN 0.255 nan 8.190 nan 0.000 0.447 120 L N -0.507 120.670 121.223 -0.076 0.000 2.046 120 L HA -0.203 4.137 4.340 0.000 0.000 0.208 120 L C 2.557 179.347 176.870 -0.134 0.000 1.077 120 L CA 1.818 56.607 54.840 -0.084 0.000 0.747 120 L CB -0.678 41.317 42.059 -0.107 0.000 0.896 120 L HN 0.294 nan 8.230 nan 0.000 0.432 121 K N -0.136 120.117 120.400 -0.244 0.000 1.991 121 K HA -0.206 4.114 4.320 0.000 0.000 0.212 121 K C 1.918 178.264 176.600 -0.425 0.000 1.049 121 K CA 1.946 57.961 56.287 -0.454 0.000 0.932 121 K CB -0.133 31.857 32.500 -0.849 0.000 0.717 121 K HN 0.154 nan 8.250 nan 0.000 0.441 122 Y N 0.151 120.421 120.300 -0.049 0.000 2.478 122 Y HA 0.253 4.803 4.550 -0.000 0.000 0.261 122 Y C 0.846 176.686 175.900 -0.101 0.000 1.127 122 Y CA -0.295 57.766 58.100 -0.065 0.000 1.288 122 Y CB 0.325 38.744 38.460 -0.068 0.000 1.084 122 Y HN -0.123 nan 8.280 nan 0.000 0.530 123 S N 0.292 115.984 115.700 -0.013 0.000 2.603 123 S HA 0.264 4.734 4.470 0.000 0.000 0.268 123 S C 0.464 175.053 174.600 -0.019 0.000 1.317 123 S CA -0.607 57.523 58.200 -0.118 0.000 1.012 123 S CB 0.706 63.818 63.200 -0.147 0.000 0.926 123 S HN 0.370 nan 8.310 nan 0.000 0.539 124 S N 1.124 116.824 115.700 -0.001 0.000 2.617 124 S HA 0.429 4.899 4.470 0.000 0.000 0.269 124 S C 1.520 176.183 174.600 0.106 0.000 1.292 124 S CA -0.319 57.915 58.200 0.057 0.000 1.010 124 S CB 0.899 64.138 63.200 0.065 0.000 0.944 124 S HN 0.781 nan 8.310 nan 0.000 0.536 125 G N 1.963 110.804 108.800 0.070 0.000 2.476 125 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 125 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 125 G C 1.301 176.246 174.900 0.075 0.000 1.164 125 G CA 1.072 46.210 45.100 0.063 0.000 0.768 125 G HN 0.720 nan 8.290 nan 0.000 0.560 126 K N -0.528 119.917 120.400 0.075 0.000 2.026 126 K HA -0.038 4.282 4.320 0.000 0.000 0.208 126 K C 2.063 178.703 176.600 0.067 0.000 1.048 126 K CA 1.104 57.422 56.287 0.052 0.000 0.929 126 K CB -0.689 31.837 32.500 0.043 0.000 0.713 126 K HN 0.470 nan 8.250 nan 0.000 0.439 127 Y N 1.051 121.357 120.300 0.010 0.000 2.097 127 Y HA -0.262 4.289 4.550 0.000 0.000 0.282 127 Y C 1.639 177.593 175.900 0.090 0.000 1.152 127 Y CA 1.666 59.800 58.100 0.057 0.000 1.136 127 Y CB -0.172 38.352 38.460 0.108 0.000 0.975 127 Y HN -0.054 nan 8.280 nan 0.000 0.498 128 L N -0.099 121.317 121.223 0.321 0.000 2.017 128 L HA -0.287 4.053 4.340 0.000 0.000 0.208 128 L C 2.521 179.423 176.870 0.053 0.000 1.073 128 L CA 1.856 56.817 54.840 0.202 0.000 0.745 128 L CB -0.720 41.440 42.059 0.169 0.000 0.894 128 L HN 0.286 nan 8.230 nan 0.000 0.432 129 Q N -0.845 118.965 119.800 0.018 0.000 2.291 129 Q HA -0.160 4.180 4.340 0.000 0.000 0.206 129 Q C 2.107 178.046 176.000 -0.103 0.000 0.976 129 Q CA 1.789 57.576 55.803 -0.027 0.000 0.875 129 Q CB -0.078 28.649 28.738 -0.018 0.000 0.927 129 Q HN 0.453 nan 8.270 nan 0.000 0.450 130 T N -0.775 113.649 114.554 -0.216 0.000 2.777 130 T HA -0.130 4.220 4.350 0.000 0.000 0.266 130 T C 0.716 175.146 174.700 -0.450 0.000 1.040 130 T CA 1.244 63.087 62.100 -0.428 0.000 1.141 130 T CB -0.113 68.286 68.868 -0.781 0.000 0.868 130 T HN 0.328 nan 8.240 nan 0.000 0.444 131 Y N -0.012 120.190 120.300 -0.163 0.000 2.462 131 Y HA 0.406 4.956 4.550 -0.000 0.000 0.253 131 Y C 0.494 176.352 175.900 -0.070 0.000 1.095 131 Y CA -0.688 57.325 58.100 -0.145 0.000 1.283 131 Y CB 0.611 38.923 38.460 -0.246 0.000 1.138 131 Y HN -0.082 nan 8.280 nan 0.000 0.522 132 V N 0.075 120.035 119.914 0.077 0.000 2.444 132 V HA 0.506 4.626 4.120 0.000 0.000 0.294 132 V C 0.851 176.967 176.094 0.036 0.000 1.022 132 V CA -0.581 61.758 62.300 0.065 0.000 0.850 132 V CB 1.134 32.997 31.823 0.067 0.000 0.992 132 V HN 0.211 nan 8.190 nan 0.000 0.426 133 A N 3.174 126.017 122.820 0.039 0.000 1.859 133 A HA -0.122 4.198 4.320 0.000 0.000 0.217 133 A C 0.971 178.570 177.584 0.025 0.000 1.198 133 A CA 1.995 54.047 52.037 0.026 0.000 0.629 133 A CB -0.158 18.862 19.000 0.032 0.000 0.830 133 A HN 0.783 nan 8.150 nan 0.000 0.446 134 D N -2.702 117.720 120.400 0.036 0.000 2.549 134 D HA 0.476 5.116 4.640 0.000 0.000 0.251 134 D C -2.330 173.990 176.300 0.033 0.000 1.153 134 D CA -1.887 52.133 54.000 0.032 0.000 0.861 134 D CB 1.831 42.652 40.800 0.036 0.000 1.207 134 D HN -0.095 nan 8.370 nan 0.000 0.543 135 P HA 0.071 nan 4.420 nan 0.000 0.220 135 P C 0.674 177.973 177.300 -0.002 0.000 1.154 135 P CA 0.393 63.500 63.100 0.011 0.000 0.830 135 P CB 0.643 32.353 31.700 0.017 0.000 0.803 136 D N -0.942 119.461 120.400 0.005 0.000 2.269 136 D HA -0.150 4.490 4.640 0.000 0.000 0.208 136 D C 1.871 178.177 176.300 0.011 0.000 0.963 136 D CA 0.704 54.705 54.000 0.002 0.000 0.864 136 D CB -0.010 40.793 40.800 0.005 0.000 0.936 136 D HN -0.095 nan 8.370 nan 0.000 0.505 137 E N -0.332 119.883 120.200 0.026 0.000 2.158 137 E HA -0.055 4.295 4.350 0.000 0.000 0.191 137 E C 1.880 178.517 176.600 0.062 0.000 0.982 137 E CA 0.526 56.955 56.400 0.048 0.000 0.823 137 E CB -0.198 29.539 29.700 0.061 0.000 0.766 137 E HN 0.332 nan 8.360 nan 0.000 0.468 138 M N -0.177 119.441 119.600 0.031 0.000 2.175 138 M HA -0.154 4.326 4.480 0.000 0.000 0.264 138 M C 2.313 178.525 176.300 -0.148 0.000 1.063 138 M CA 1.411 56.686 55.300 -0.041 0.000 1.119 138 M CB -0.037 32.497 32.600 -0.110 0.000 1.377 138 M HN -0.004 nan 8.290 nan 0.000 0.415 139 R N 0.525 120.964 120.500 -0.101 0.000 2.091 139 R HA -0.191 4.149 4.340 0.000 0.000 0.238 139 R C 1.897 178.169 176.300 -0.047 0.000 1.136 139 R CA 1.877 57.918 56.100 -0.098 0.000 0.959 139 R CB -0.172 30.094 30.300 -0.056 0.000 0.856 139 R HN 0.405 nan 8.270 nan 0.000 0.437 140 K N -0.025 120.378 120.400 0.005 0.000 2.148 140 K HA -0.120 4.200 4.320 0.000 0.000 0.204 140 K C 1.979 178.636 176.600 0.096 0.000 1.050 140 K CA 1.534 57.848 56.287 0.046 0.000 0.942 140 K CB 0.070 32.601 32.500 0.052 0.000 0.724 140 K HN 0.369 nan 8.250 nan 0.000 0.446 141 E N 0.216 120.504 120.200 0.146 0.000 2.076 141 E HA -0.108 4.242 4.350 0.000 0.000 0.190 141 E C 2.001 178.828 176.600 0.378 0.000 0.979 141 E CA 0.836 57.428 56.400 0.320 0.000 0.807 141 E CB 0.110 30.151 29.700 0.568 0.000 0.761 141 E HN -0.008 nan 8.360 nan 0.000 0.454 142 V N 1.825 121.770 119.914 0.051 0.000 2.343 142 V HA -0.253 3.867 4.120 0.000 0.000 0.247 142 V C 2.343 178.482 176.094 0.075 0.000 1.051 142 V CA 1.457 63.690 62.300 -0.111 0.000 1.036 142 V CB -0.487 31.061 31.823 -0.459 0.000 0.654 142 V HN 0.227 nan 8.190 nan 0.000 0.451 143 L N -0.125 121.127 121.223 0.048 0.000 1.989 143 L HA -0.226 4.114 4.340 0.000 0.000 0.211 143 L C 2.372 179.317 176.870 0.125 0.000 1.071 143 L CA 2.472 57.357 54.840 0.074 0.000 0.749 143 L CB -0.708 41.380 42.059 0.049 0.000 0.890 143 L HN 0.301 nan 8.230 nan 0.000 0.431 144 M N -0.955 118.730 119.600 0.142 0.000 2.082 144 M HA -0.326 4.154 4.480 0.000 0.000 0.258 144 M C 2.415 178.826 176.300 0.185 0.000 1.069 144 M CA 2.476 57.868 55.300 0.154 0.000 1.102 144 M CB -0.223 32.467 32.600 0.149 0.000 1.336 144 M HN 0.619 nan 8.290 nan 0.000 0.404 145 Q N 0.183 120.131 119.800 0.248 0.000 2.079 145 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 145 Q C 1.885 178.025 176.000 0.233 0.000 0.974 145 Q CA 1.556 57.515 55.803 0.261 0.000 0.840 145 Q CB -0.222 28.744 28.738 0.381 0.000 0.898 145 Q HN 0.627 nan 8.270 nan 0.000 0.430 146 L N 0.243 121.599 121.223 0.222 0.000 2.046 146 L HA -0.199 4.141 4.340 0.000 0.000 0.208 146 L C 2.388 179.348 176.870 0.150 0.000 1.077 146 L CA 0.908 55.862 54.840 0.190 0.000 0.747 146 L CB -0.326 41.828 42.059 0.157 0.000 0.896 146 L HN 0.349 nan 8.230 nan 0.000 0.432 147 L N -0.518 120.806 121.223 0.168 0.000 2.093 147 L HA -0.204 4.136 4.340 0.000 0.000 0.208 147 L C 2.336 179.362 176.870 0.260 0.000 1.085 147 L CA 0.896 55.873 54.840 0.227 0.000 0.755 147 L CB -0.604 41.594 42.059 0.232 0.000 0.904 147 L HN 0.361 nan 8.230 nan 0.000 0.435 148 N N -0.240 118.577 118.700 0.195 0.000 2.120 148 N HA -0.146 4.594 4.740 0.000 0.000 0.188 148 N C 1.855 177.451 175.510 0.144 0.000 1.024 148 N CA 1.194 54.345 53.050 0.168 0.000 0.852 148 N CB -0.397 38.170 38.487 0.134 0.000 1.003 148 N HN 0.117 nan 8.380 nan 0.000 0.424 149 V N 1.436 121.429 119.914 0.133 0.000 2.358 149 V HA -0.182 3.938 4.120 0.000 0.000 0.246 149 V C 2.423 178.520 176.094 0.004 0.000 1.047 149 V CA 1.456 63.816 62.300 0.099 0.000 1.035 149 V CB -0.442 31.478 31.823 0.161 0.000 0.658 149 V HN 0.349 nan 8.190 nan 0.000 0.452 150 K N -0.451 119.913 120.400 -0.060 0.000 2.097 150 K HA -0.190 4.130 4.320 0.000 0.000 0.206 150 K C 1.653 178.013 176.600 -0.400 0.000 1.049 150 K CA 1.875 57.993 56.287 -0.282 0.000 0.933 150 K CB -0.192 32.066 32.500 -0.404 0.000 0.717 150 K HN 0.524 nan 8.250 nan 0.000 0.442 151 Y N -0.162 120.146 120.300 0.013 0.000 2.524 151 Y HA 0.277 4.827 4.550 -0.000 0.000 0.266 151 Y C 1.054 176.960 175.900 0.011 0.000 1.180 151 Y CA 0.130 58.235 58.100 0.009 0.000 1.244 151 Y CB 0.865 39.333 38.460 0.013 0.000 1.125 151 Y HN 0.316 nan 8.280 nan 0.000 0.524 152 G N 0.743 109.599 108.800 0.092 0.000 2.179 152 G HA2 -0.376 3.584 3.960 0.000 0.000 0.257 152 G HA3 -0.376 3.584 3.960 0.000 0.000 0.257 152 G C 1.349 176.296 174.900 0.077 0.000 1.010 152 G CA 0.516 45.656 45.100 0.067 0.000 0.736 152 G HN 0.458 nan 8.290 nan 0.000 0.513 153 R N -1.353 119.208 120.500 0.101 0.000 2.237 153 R HA 0.313 4.653 4.340 0.000 0.000 0.219 153 R C 0.882 177.218 176.300 0.060 0.000 1.080 153 R CA 1.180 57.328 56.100 0.079 0.000 0.995 153 R CB 0.250 30.605 30.300 0.092 0.000 0.875 153 R HN 0.430 nan 8.270 nan 0.000 0.462 154 V N -0.245 119.707 119.914 0.065 0.000 3.087 154 V HA 0.420 4.540 4.120 0.000 0.000 0.306 154 V C -1.302 174.824 176.094 0.054 0.000 1.187 154 V CA -0.545 61.788 62.300 0.055 0.000 0.999 154 V CB 2.473 34.337 31.823 0.069 0.000 1.049 154 V HN 0.242 nan 8.190 nan 0.000 0.431 155 S N 2.263 117.987 115.700 0.041 0.000 2.638 155 S HA 0.751 5.221 4.470 0.000 0.000 0.274 155 S C -0.749 173.868 174.600 0.028 0.000 1.157 155 S CA 0.121 58.342 58.200 0.036 0.000 0.826 155 S CB 1.947 65.161 63.200 0.022 0.000 1.139 155 S HN 1.055 nan 8.310 nan 0.000 0.474 156 D N 0.243 120.657 120.400 0.024 0.000 2.798 156 D HA -0.040 4.600 4.640 0.000 0.000 0.237 156 D C -2.843 173.459 176.300 0.003 0.000 1.092 156 D CA 0.341 54.344 54.000 0.005 0.000 0.727 156 D CB -1.177 39.615 40.800 -0.012 0.000 1.087 156 D HN 0.503 nan 8.370 nan 0.000 0.437 157 P HA 0.127 nan 4.420 nan 0.000 0.268 157 P C 0.581 177.816 177.300 -0.108 0.000 1.204 157 P CA -0.098 63.042 63.100 0.066 0.000 0.768 157 P CB 0.621 32.508 31.700 0.313 0.000 0.842 158 N N 1.655 120.144 118.700 -0.352 0.000 2.223 158 N HA -0.106 4.634 4.740 0.000 0.000 0.185 158 N C 1.933 176.914 175.510 -0.881 0.000 1.016 158 N CA 1.537 54.072 53.050 -0.859 0.000 0.863 158 N CB -0.573 36.890 38.487 -1.707 0.000 0.983 158 N HN 0.555 nan 8.380 nan 0.000 0.429 159 G N -0.906 107.516 108.800 -0.631 0.000 2.679 159 G HA2 0.338 4.298 3.960 0.000 0.000 0.212 159 G HA3 0.338 4.298 3.960 0.000 0.000 0.212 159 G C 0.605 175.509 174.900 0.007 0.000 1.137 159 G CA 0.525 45.300 45.100 -0.540 0.000 0.787 159 G HN 0.611 nan 8.290 nan 0.000 0.534 160 G N -0.318 108.528 108.800 0.078 0.000 2.498 160 G HA2 -0.029 3.931 3.960 0.000 0.000 0.651 160 G HA3 -0.029 3.931 3.960 0.000 0.000 0.651 160 G C -0.230 174.827 174.900 0.261 0.000 1.284 160 G CA -0.576 44.620 45.100 0.159 0.000 0.950 160 G HN 0.777 nan 8.290 nan 0.000 0.511 161 R N -0.739 119.834 120.500 0.122 0.000 2.491 161 R HA 0.452 4.792 4.340 0.000 0.000 0.283 161 R C 0.290 176.584 176.300 -0.010 0.000 1.072 161 R CA -0.525 55.606 56.100 0.053 0.000 1.048 161 R CB 0.942 31.251 30.300 0.014 0.000 0.983 161 R HN 0.438 nan 8.270 nan 0.000 0.450 162 V N 4.572 124.443 119.914 -0.071 0.000 1.956 162 V HA -0.089 4.031 4.120 0.000 0.000 0.248 162 V C 0.616 176.627 176.094 -0.138 0.000 1.615 162 V CA -0.339 61.848 62.300 -0.190 0.000 1.558 162 V CB -1.936 29.765 31.823 -0.203 0.000 1.529 162 V HN 0.838 nan 8.190 nan 0.000 0.505 163 N N 3.169 121.800 118.700 -0.115 0.000 2.253 163 N HA -0.030 4.710 4.740 0.000 0.000 0.250 163 N C 0.829 176.264 175.510 -0.126 0.000 1.292 163 N CA 0.338 53.333 53.050 -0.091 0.000 0.871 163 N CB 0.431 38.878 38.487 -0.066 0.000 1.013 163 N HN 0.300 nan 8.380 nan 0.000 0.457 164 K N -1.856 118.482 120.400 -0.103 0.000 2.308 164 K HA 0.176 4.496 4.320 0.000 0.000 0.197 164 K C 1.014 177.543 176.600 -0.118 0.000 1.049 164 K CA 0.344 56.568 56.287 -0.105 0.000 0.991 164 K CB 0.185 32.642 32.500 -0.072 0.000 0.836 164 K HN 0.377 nan 8.250 nan 0.000 0.500 165 D N 0.614 120.947 120.400 -0.112 0.000 2.144 165 D HA -0.088 4.552 4.640 0.000 0.000 0.200 165 D C 1.767 177.960 176.300 -0.178 0.000 0.978 165 D CA 0.984 54.918 54.000 -0.110 0.000 0.833 165 D CB 0.203 40.957 40.800 -0.077 0.000 0.961 165 D HN -0.091 nan 8.370 nan 0.000 0.470 166 V N 1.135 120.889 119.914 -0.266 0.000 2.515 166 V HA -0.183 3.937 4.120 0.000 0.000 0.250 166 V C 2.352 178.165 176.094 -0.468 0.000 1.058 166 V CA 1.599 63.598 62.300 -0.501 0.000 1.064 166 V CB -0.312 31.098 31.823 -0.689 0.000 0.675 166 V HN 0.230 nan 8.190 nan 0.000 0.461 167 E N -0.031 119.976 120.200 -0.321 0.000 2.347 167 E HA -0.198 4.152 4.350 0.000 0.000 0.196 167 E C 1.975 178.454 176.600 -0.202 0.000 1.008 167 E CA 1.063 57.302 56.400 -0.269 0.000 0.852 167 E CB 0.014 29.582 29.700 -0.220 0.000 0.783 167 E HN 0.698 nan 8.360 nan 0.000 0.505 168 E N 0.403 120.501 120.200 -0.168 0.000 2.086 168 E HA -0.035 4.315 4.350 0.000 0.000 0.190 168 E C 2.075 178.620 176.600 -0.092 0.000 0.975 168 E CA 0.518 56.851 56.400 -0.111 0.000 0.813 168 E CB 0.025 29.674 29.700 -0.084 0.000 0.768 168 E HN 0.330 nan 8.360 nan 0.000 0.457 169 I N 1.169 121.672 120.570 -0.112 0.000 2.361 169 I HA -0.244 3.926 4.170 0.000 0.000 0.251 169 I C 1.932 178.027 176.117 -0.037 0.000 1.133 169 I CA 0.976 62.239 61.300 -0.061 0.000 1.413 169 I CB 0.125 38.092 38.000 -0.055 0.000 1.073 169 I HN 0.140 nan 8.210 nan 0.000 0.424 170 I N -0.509 120.003 120.570 -0.097 0.000 2.439 170 I HA -0.221 3.949 4.170 0.000 0.000 0.251 170 I C 2.440 178.538 176.117 -0.032 0.000 1.139 170 I CA 0.801 62.073 61.300 -0.047 0.000 1.438 170 I CB -0.209 37.721 38.000 -0.117 0.000 1.085 170 I HN 0.090 nan 8.210 nan 0.000 0.427 171 S N 0.563 116.227 115.700 -0.060 0.000 2.402 171 S HA -0.164 4.306 4.470 0.000 0.000 0.229 171 S C 1.977 176.570 174.600 -0.011 0.000 1.021 171 S CA 1.287 59.465 58.200 -0.037 0.000 0.974 171 S CB -0.198 62.971 63.200 -0.052 0.000 0.800 171 S HN 0.408 nan 8.310 nan 0.000 0.484 172 M N 1.448 121.042 119.600 -0.010 0.000 2.132 172 M HA -0.054 4.426 4.480 0.000 0.000 0.263 172 M C 2.066 178.373 176.300 0.011 0.000 1.065 172 M CA 1.522 56.824 55.300 0.003 0.000 1.122 172 M CB -0.302 32.303 32.600 0.008 0.000 1.365 172 M HN 0.326 nan 8.290 nan 0.000 0.411 173 A N -0.439 122.395 122.820 0.022 0.000 1.930 173 A HA -0.076 4.244 4.320 0.000 0.000 0.217 173 A C 2.041 179.635 177.584 0.018 0.000 1.175 173 A CA 1.619 53.672 52.037 0.027 0.000 0.627 173 A CB -1.061 17.977 19.000 0.063 0.000 0.815 173 A HN 0.406 nan 8.150 nan 0.000 0.443 174 V N 0.641 120.570 119.914 0.025 0.000 2.287 174 V HA -0.277 3.843 4.120 0.000 0.000 0.248 174 V C 2.253 178.359 176.094 0.020 0.000 1.053 174 V CA 2.428 64.747 62.300 0.031 0.000 1.027 174 V CB -0.838 31.011 31.823 0.043 0.000 0.646 174 V HN 0.495 nan 8.190 nan 0.000 0.447 175 D N -0.014 120.394 120.400 0.013 0.000 2.106 175 D HA -0.181 4.459 4.640 0.000 0.000 0.191 175 D C 1.972 178.269 176.300 -0.005 0.000 0.997 175 D CA 1.551 55.555 54.000 0.007 0.000 0.834 175 D CB -0.449 40.354 40.800 0.005 0.000 0.956 175 D HN 0.404 nan 8.370 nan 0.000 0.448 176 D N 0.027 120.419 120.400 -0.014 0.000 2.116 176 D HA -0.134 4.506 4.640 0.000 0.000 0.193 176 D C 2.387 178.662 176.300 -0.043 0.000 0.998 176 D CA 0.574 54.551 54.000 -0.038 0.000 0.836 176 D CB -0.406 40.361 40.800 -0.056 0.000 0.951 176 D HN 0.229 nan 8.370 nan 0.000 0.449 177 L N 0.983 122.187 121.223 -0.031 0.000 1.994 177 L HA -0.157 4.183 4.340 0.000 0.000 0.208 177 L C 2.468 179.328 176.870 -0.018 0.000 1.071 177 L CA 1.088 55.909 54.840 -0.031 0.000 0.745 177 L CB -0.428 41.619 42.059 -0.020 0.000 0.892 177 L HN -0.041 nan 8.230 nan 0.000 0.431 178 E N 0.222 120.421 120.200 -0.003 0.000 2.130 178 E HA -0.231 4.119 4.350 0.000 0.000 0.196 178 E C 1.697 178.294 176.600 -0.004 0.000 0.998 178 E CA 1.147 57.549 56.400 0.003 0.000 0.806 178 E CB -0.433 29.275 29.700 0.013 0.000 0.738 178 E HN 0.480 nan 8.360 nan 0.000 0.459 179 N N -0.040 118.653 118.700 -0.011 0.000 2.521 179 N HA -0.001 4.739 4.740 0.000 0.000 0.188 179 N C 0.468 175.966 175.510 -0.021 0.000 1.146 179 N CA 0.183 53.225 53.050 -0.014 0.000 0.893 179 N CB 0.154 38.631 38.487 -0.015 0.000 0.975 179 N HN 0.204 nan 8.380 nan 0.000 0.451 180 M N 0.502 120.086 119.600 -0.027 0.000 2.300 180 M HA 0.142 4.622 4.480 0.000 0.000 0.348 180 M C -1.292 174.995 176.300 -0.022 0.000 1.151 180 M CA -0.468 54.812 55.300 -0.034 0.000 1.046 180 M CB 1.250 33.820 32.600 -0.051 0.000 1.647 180 M HN -0.232 nan 8.290 nan 0.000 0.451 181 D N 4.575 124.964 120.400 -0.018 0.000 2.593 181 D HA 0.329 4.969 4.640 0.000 0.000 0.251 181 D C -0.580 175.714 176.300 -0.010 0.000 1.140 181 D CA -0.272 53.721 54.000 -0.011 0.000 0.855 181 D CB 1.335 42.132 40.800 -0.006 0.000 1.267 181 D HN 0.675 nan 8.370 nan 0.000 0.532 182 L N 2.653 123.872 121.223 -0.008 0.000 2.857 182 L HA 0.267 4.607 4.340 0.000 0.000 0.249 182 L C 0.702 177.574 176.870 0.003 0.000 1.172 182 L CA -0.461 54.377 54.840 -0.003 0.000 0.980 182 L CB -0.007 42.047 42.059 -0.007 0.000 1.299 182 L HN 0.180 nan 8.230 nan 0.000 0.535 183 N N 1.642 120.343 118.700 0.003 0.000 2.508 183 N HA 0.201 4.941 4.740 0.000 0.000 0.264 183 N C -1.866 173.647 175.510 0.005 0.000 1.216 183 N CA -0.749 52.303 53.050 0.005 0.000 0.943 183 N CB 0.423 38.913 38.487 0.005 0.000 1.113 183 N HN -0.071 nan 8.380 nan 0.000 0.447 184 P HA 0.000 nan 4.420 nan 0.000 0.216 184 P CA 0.000 63.103 63.100 0.005 0.000 0.800 184 P CB 0.000 31.702 31.700 0.003 0.000 0.726