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 2qgz_1_A DATA FIRST_RESID 100 DATA SEQUENCE QKQAAISERI QLVSLPKSYR HIHLSDIDVN NASRMEAFSA ILDFVEQYPS DATA SEQUENCE AEQKGLYLYG DMGIGKSYLL AAMAHELSEK KGVSTTLLHF PSFAIDVKNA DATA SEQUENCE ISXXXXKEEI DAVKNVPVLI LDDIGAXXXX XXVRDEVLQV ILQYRMLEEL DATA SEQUENCE PTFFTSNYSF ADLERKWAXX XXXXXXWQAK RVMERVRYLA REFHLEGANR DATA SEQUENCE R 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 100 Q HA 0.000 nan 4.340 nan 0.000 0.214 100 Q C 0.000 176.010 176.000 0.016 0.000 1.003 100 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 100 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 101 K N 0.592 121.001 120.400 0.014 0.000 3.358 101 K HA -0.017 4.302 4.320 -0.002 0.000 0.297 101 K C 0.489 177.100 176.600 0.020 0.000 1.064 101 K CA 0.237 56.533 56.287 0.016 0.000 1.144 101 K CB 0.210 32.716 32.500 0.011 0.000 1.289 101 K HN 0.283 nan 8.250 nan 0.000 0.372 102 Q N 0.966 120.783 119.800 0.029 0.000 2.242 102 Q HA 0.216 4.555 4.340 -0.002 0.000 0.246 102 Q C 0.636 176.664 176.000 0.046 0.000 0.883 102 Q CA -0.097 55.727 55.803 0.036 0.000 0.984 102 Q CB 0.291 29.058 28.738 0.049 0.000 1.096 102 Q HN 0.558 nan 8.270 nan 0.000 0.452 103 A N -0.892 121.952 122.820 0.040 0.000 2.337 103 A HA 0.457 4.776 4.320 -0.002 0.000 0.227 103 A C 1.660 179.256 177.584 0.022 0.000 1.259 103 A CA 0.675 52.745 52.037 0.054 0.000 0.870 103 A CB -0.164 18.871 19.000 0.058 0.000 0.927 103 A HN 0.443 nan 8.150 nan 0.000 0.497 104 A N 0.831 123.651 122.820 0.000 0.000 1.898 104 A HA 0.003 4.322 4.320 -0.002 0.000 0.214 104 A C 2.011 179.559 177.584 -0.059 0.000 1.183 104 A CA 1.250 53.274 52.037 -0.021 0.000 0.622 104 A CB -0.596 18.394 19.000 -0.017 0.000 0.824 104 A HN 0.879 nan 8.150 nan 0.000 0.444 105 I N -3.058 117.459 120.570 -0.088 0.000 2.394 105 I HA -0.099 4.070 4.170 -0.002 0.000 0.251 105 I C 2.254 178.221 176.117 -0.249 0.000 1.136 105 I CA 1.814 63.004 61.300 -0.184 0.000 1.425 105 I CB -0.487 37.360 38.000 -0.256 0.000 1.079 105 I HN 0.223 nan 8.210 nan 0.000 0.425 106 S N 1.828 117.427 115.700 -0.168 0.000 2.383 106 S HA -0.221 4.248 4.470 -0.002 0.000 0.227 106 S C 1.979 176.506 174.600 -0.122 0.000 1.026 106 S CA 1.578 59.693 58.200 -0.141 0.000 0.981 106 S CB -0.446 62.776 63.200 0.036 0.000 0.818 106 S HN 0.815 nan 8.310 nan 0.000 0.472 107 E N 0.319 120.474 120.200 -0.074 0.000 2.347 107 E HA -0.044 4.305 4.350 -0.002 0.000 0.196 107 E C 1.864 178.422 176.600 -0.070 0.000 1.008 107 E CA 0.408 56.773 56.400 -0.057 0.000 0.852 107 E CB -0.238 29.445 29.700 -0.028 0.000 0.783 107 E HN 0.436 nan 8.360 nan 0.000 0.505 108 R N 0.689 121.134 120.500 -0.093 0.000 2.307 108 R HA 0.164 4.503 4.340 -0.002 0.000 0.199 108 R C 0.374 176.615 176.300 -0.099 0.000 1.000 108 R CA 0.375 56.422 56.100 -0.088 0.000 1.023 108 R CB -0.059 30.180 30.300 -0.101 0.000 0.908 108 R HN 0.273 nan 8.270 nan 0.000 0.473 109 I N 2.482 122.982 120.570 -0.117 0.000 2.282 109 I HA 0.074 4.243 4.170 -0.002 0.000 0.290 109 I C -0.379 175.683 176.117 -0.092 0.000 1.090 109 I CA -0.549 60.680 61.300 -0.117 0.000 1.231 109 I CB 1.002 38.917 38.000 -0.142 0.000 1.434 109 I HN -0.159 nan 8.210 nan 0.000 0.487 110 Q N 5.885 125.640 119.800 -0.075 0.000 2.314 110 Q HA 0.514 4.853 4.340 -0.002 0.000 0.258 110 Q C -0.768 175.195 176.000 -0.061 0.000 0.954 110 Q CA 0.265 56.034 55.803 -0.057 0.000 0.890 110 Q CB 1.265 29.977 28.738 -0.043 0.000 1.210 110 Q HN 0.545 nan 8.270 nan 0.000 0.410 111 L N 1.604 122.798 121.223 -0.049 0.000 2.342 111 L HA 0.720 5.059 4.340 -0.002 0.000 0.271 111 L C -0.794 176.060 176.870 -0.027 0.000 1.008 111 L CA -1.185 53.624 54.840 -0.051 0.000 0.818 111 L CB 1.828 43.860 42.059 -0.045 0.000 1.296 111 L HN 0.267 nan 8.230 nan 0.000 0.427 112 V N 1.165 121.065 119.914 -0.023 0.000 2.445 112 V HA 0.203 4.322 4.120 -0.002 0.000 0.283 112 V C -0.026 176.093 176.094 0.043 0.000 1.014 112 V CA -0.432 61.882 62.300 0.024 0.000 0.852 112 V CB 1.291 33.138 31.823 0.040 0.000 1.021 112 V HN 0.938 nan 8.190 nan 0.000 0.435 113 S N 4.165 119.888 115.700 0.039 0.000 3.749 113 S HA -0.145 4.324 4.470 -0.002 0.000 0.348 113 S C -0.363 174.218 174.600 -0.032 0.000 1.045 113 S CA 0.579 58.802 58.200 0.038 0.000 1.051 113 S CB -1.136 62.134 63.200 0.116 0.000 0.898 113 S HN 0.595 nan 8.310 nan 0.000 0.472 114 L N 1.003 122.185 121.223 -0.069 0.000 2.445 114 L HA 0.552 4.891 4.340 -0.002 0.000 0.262 114 L C -2.044 174.814 176.870 -0.021 0.000 0.974 114 L CA -2.202 52.548 54.840 -0.149 0.000 0.822 114 L CB 1.875 43.734 42.059 -0.334 0.000 1.339 114 L HN -0.046 nan 8.230 nan 0.000 0.409 115 P HA 0.050 nan 4.420 nan 0.000 0.268 115 P C -0.153 177.238 177.300 0.152 0.000 1.208 115 P CA -0.210 62.967 63.100 0.129 0.000 0.777 115 P CB 0.890 32.694 31.700 0.173 0.000 0.875 116 K N 0.787 121.245 120.400 0.097 0.000 2.281 116 K HA -0.120 4.199 4.320 -0.002 0.000 0.203 116 K C 2.076 178.725 176.600 0.083 0.000 1.046 116 K CA 1.788 58.122 56.287 0.079 0.000 0.938 116 K CB -0.373 32.184 32.500 0.095 0.000 0.737 116 K HN 0.567 nan 8.250 nan 0.000 0.458 117 S N 0.231 115.986 115.700 0.091 0.000 2.419 117 S HA -0.175 4.294 4.470 -0.002 0.000 0.233 117 S C 1.638 176.142 174.600 -0.159 0.000 1.016 117 S CA 0.771 58.977 58.200 0.009 0.000 0.974 117 S CB -0.535 62.623 63.200 -0.070 0.000 0.786 117 S HN 0.296 nan 8.310 nan 0.000 0.492 118 Y N 1.652 121.850 120.300 -0.170 0.000 2.680 118 Y HA 0.182 4.731 4.550 -0.001 0.000 0.303 118 Y C 2.512 178.273 175.900 -0.232 0.000 1.166 118 Y CA 0.666 58.630 58.100 -0.227 0.000 1.344 118 Y CB -0.193 38.182 38.460 -0.143 0.000 1.002 118 Y HN 0.251 nan 8.280 nan 0.000 0.537 119 R N -0.820 119.570 120.500 -0.184 0.000 2.362 119 R HA 0.076 4.415 4.340 -0.002 0.000 0.227 119 R C -0.101 175.905 176.300 -0.490 0.000 0.905 119 R CA 0.347 56.239 56.100 -0.346 0.000 1.067 119 R CB 0.242 30.272 30.300 -0.451 0.000 1.078 119 R HN 0.242 nan 8.270 nan 0.000 0.516 120 H N 0.005 119.039 119.070 -0.060 0.000 2.587 120 H HA 0.250 4.805 4.556 -0.001 0.000 0.245 120 H C -0.693 174.491 175.328 -0.241 0.000 1.238 120 H CA -0.285 55.701 56.048 -0.103 0.000 0.963 120 H CB 0.250 29.995 29.762 -0.027 0.000 1.904 120 H HN 0.069 nan 8.280 nan 0.000 0.584 121 I N 1.782 122.184 120.570 -0.281 0.000 2.339 121 I HA 0.177 4.346 4.170 -0.002 0.000 0.290 121 I C -0.037 175.842 176.117 -0.397 0.000 0.994 121 I CA -0.593 60.541 61.300 -0.277 0.000 1.191 121 I CB 0.958 38.749 38.000 -0.347 0.000 1.343 121 I HN 0.138 nan 8.210 nan 0.000 0.458 122 H N 4.801 123.689 119.070 -0.302 0.000 2.544 122 H HA 0.365 4.920 4.556 -0.001 0.000 0.342 122 H C 0.825 176.111 175.328 -0.069 0.000 1.185 122 H CA -0.809 55.083 56.048 -0.259 0.000 1.264 122 H CB 1.362 30.982 29.762 -0.236 0.000 1.607 122 H HN 0.468 nan 8.280 nan 0.000 0.550 123 L N 0.186 121.493 121.223 0.139 0.000 2.127 123 L HA -0.209 4.131 4.340 -0.002 0.000 0.211 123 L C 2.001 178.986 176.870 0.192 0.000 1.089 123 L CA 1.705 56.672 54.840 0.212 0.000 0.757 123 L CB -0.481 41.715 42.059 0.228 0.000 0.899 123 L HN 0.669 nan 8.230 nan 0.000 0.434 124 S N -1.606 114.165 115.700 0.118 0.000 2.447 124 S HA -0.145 4.324 4.470 -0.002 0.000 0.233 124 S C 1.314 175.915 174.600 0.003 0.000 1.006 124 S CA 0.962 59.186 58.200 0.040 0.000 0.957 124 S CB -0.307 62.889 63.200 -0.007 0.000 0.773 124 S HN 0.419 nan 8.310 nan 0.000 0.507 125 D N 1.012 121.427 120.400 0.025 0.000 2.355 125 D HA 0.165 4.804 4.640 -0.002 0.000 0.218 125 D C 0.058 176.371 176.300 0.021 0.000 1.004 125 D CA 0.251 54.260 54.000 0.014 0.000 0.880 125 D CB 0.060 40.877 40.800 0.028 0.000 0.911 125 D HN 0.366 nan 8.370 nan 0.000 0.528 126 I N 2.017 122.597 120.570 0.017 0.000 2.342 126 I HA 0.096 4.265 4.170 -0.002 0.000 0.291 126 I C 0.450 176.482 176.117 -0.141 0.000 1.010 126 I CA -0.678 60.614 61.300 -0.013 0.000 1.308 126 I CB 0.768 38.812 38.000 0.073 0.000 1.400 126 I HN -0.318 nan 8.210 nan 0.000 0.488 127 D N 5.978 126.309 120.400 -0.115 0.000 2.312 127 D HA 0.200 4.839 4.640 -0.002 0.000 0.252 127 D C -0.079 176.098 176.300 -0.205 0.000 1.150 127 D CA 0.009 53.920 54.000 -0.149 0.000 0.870 127 D CB 2.131 42.873 40.800 -0.097 0.000 1.153 127 D HN 0.141 nan 8.370 nan 0.000 0.457 128 V N 3.802 123.558 119.914 -0.263 0.000 2.271 128 V HA 0.173 4.292 4.120 -0.002 0.000 0.259 128 V C 0.686 176.689 176.094 -0.150 0.000 1.030 128 V CA -0.571 61.571 62.300 -0.263 0.000 0.957 128 V CB -0.453 31.092 31.823 -0.463 0.000 1.186 128 V HN 0.548 nan 8.190 nan 0.000 0.471 129 N N 1.216 119.853 118.700 -0.106 0.000 2.351 129 N HA 0.293 5.033 4.740 -0.002 0.000 0.254 129 N C -0.130 175.346 175.510 -0.057 0.000 1.241 129 N CA -0.486 52.519 53.050 -0.075 0.000 0.883 129 N CB 0.590 39.034 38.487 -0.072 0.000 1.202 129 N HN 0.584 nan 8.380 nan 0.000 0.512 130 N N -0.811 117.858 118.700 -0.051 0.000 2.647 130 N HA 0.381 5.120 4.740 -0.002 0.000 0.266 130 N C 0.174 175.672 175.510 -0.021 0.000 1.373 130 N CA -0.652 52.373 53.050 -0.041 0.000 0.807 130 N CB 1.827 40.281 38.487 -0.054 0.000 1.513 130 N HN 0.046 nan 8.380 nan 0.000 0.505 131 A N 0.155 122.965 122.820 -0.017 0.000 1.929 131 A HA -0.110 4.209 4.320 -0.002 0.000 0.216 131 A C 2.082 179.679 177.584 0.021 0.000 1.176 131 A CA 1.926 53.965 52.037 0.004 0.000 0.628 131 A CB -0.758 18.241 19.000 -0.002 0.000 0.816 131 A HN 0.677 nan 8.150 nan 0.000 0.444 132 S N 0.128 115.825 115.700 -0.005 0.000 2.383 132 S HA -0.163 4.306 4.470 -0.002 0.000 0.227 132 S C 1.983 176.620 174.600 0.062 0.000 1.026 132 S CA 1.195 59.403 58.200 0.015 0.000 0.981 132 S CB -0.456 62.700 63.200 -0.074 0.000 0.818 132 S HN 0.605 nan 8.310 nan 0.000 0.472 133 R N -0.050 120.465 120.500 0.024 0.000 2.148 133 R HA 0.222 4.561 4.340 -0.002 0.000 0.223 133 R C 2.477 178.833 176.300 0.094 0.000 1.088 133 R CA 1.150 57.274 56.100 0.041 0.000 0.985 133 R CB -0.380 29.906 30.300 -0.023 0.000 0.880 133 R HN 0.452 nan 8.270 nan 0.000 0.451 134 M N 0.853 120.500 119.600 0.077 0.000 2.099 134 M HA -0.169 4.311 4.480 -0.002 0.000 0.262 134 M C 1.698 178.107 176.300 0.182 0.000 1.067 134 M CA 1.774 57.143 55.300 0.115 0.000 1.124 134 M CB 0.118 32.761 32.600 0.072 0.000 1.353 134 M HN 0.107 nan 8.290 nan 0.000 0.410 135 E N -0.171 120.136 120.200 0.179 0.000 2.031 135 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 135 E C 1.945 178.724 176.600 0.298 0.000 0.994 135 E CA 1.323 57.877 56.400 0.258 0.000 0.800 135 E CB -0.211 29.654 29.700 0.275 0.000 0.752 135 E HN 0.567 nan 8.360 nan 0.000 0.447 136 A N 0.877 123.843 122.820 0.244 0.000 1.902 136 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 136 A C 1.996 179.596 177.584 0.026 0.000 1.181 136 A CA 1.161 53.201 52.037 0.006 0.000 0.623 136 A CB -0.735 18.290 19.000 0.040 0.000 0.818 136 A HN 0.313 nan 8.150 nan 0.000 0.443 137 F N 0.760 120.701 119.950 -0.015 0.000 2.134 137 F HA -0.123 4.403 4.527 -0.002 0.000 0.299 137 F C 2.766 178.574 175.800 0.013 0.000 1.097 137 F CA 1.579 59.575 58.000 -0.006 0.000 1.264 137 F CB -0.412 38.593 39.000 0.008 0.000 1.001 137 F HN 0.250 nan 8.300 nan 0.000 0.479 138 S N -0.025 115.757 115.700 0.138 0.000 2.370 138 S HA -0.204 4.265 4.470 -0.002 0.000 0.226 138 S C 2.303 176.905 174.600 0.003 0.000 1.033 138 S CA 1.368 59.608 58.200 0.066 0.000 1.011 138 S CB -0.774 62.510 63.200 0.140 0.000 0.852 138 S HN 0.468 nan 8.310 nan 0.000 0.457 139 A N 0.591 123.411 122.820 0.001 0.000 1.930 139 A HA 0.067 4.386 4.320 -0.002 0.000 0.217 139 A C 2.045 179.618 177.584 -0.019 0.000 1.175 139 A CA 1.312 53.338 52.037 -0.018 0.000 0.627 139 A CB -0.669 18.212 19.000 -0.199 0.000 0.815 139 A HN 0.552 nan 8.150 nan 0.000 0.443 140 I N -0.044 120.462 120.570 -0.107 0.000 2.315 140 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 140 I C 2.260 178.331 176.117 -0.077 0.000 1.117 140 I CA 1.016 62.262 61.300 -0.089 0.000 1.404 140 I CB -0.178 37.712 38.000 -0.183 0.000 1.071 140 I HN 0.286 nan 8.210 nan 0.000 0.419 141 L N -0.505 120.600 121.223 -0.197 0.000 2.156 141 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 141 L C 1.963 178.820 176.870 -0.022 0.000 1.095 141 L CA 0.939 55.682 54.840 -0.162 0.000 0.770 141 L CB -0.722 41.189 42.059 -0.246 0.000 0.914 141 L HN 0.220 nan 8.230 nan 0.000 0.439 142 D N -0.049 120.365 120.400 0.023 0.000 2.144 142 D HA -0.200 4.439 4.640 -0.002 0.000 0.200 142 D C 1.930 178.287 176.300 0.094 0.000 0.978 142 D CA 1.168 55.202 54.000 0.057 0.000 0.833 142 D CB -0.126 40.720 40.800 0.077 0.000 0.961 142 D HN 0.188 nan 8.370 nan 0.000 0.470 143 F N 1.507 121.479 119.950 0.037 0.000 2.075 143 F HA -0.227 4.299 4.527 -0.002 0.000 0.297 143 F C 2.279 178.143 175.800 0.106 0.000 1.113 143 F CA 1.121 59.183 58.000 0.103 0.000 1.218 143 F CB -0.243 38.858 39.000 0.168 0.000 0.984 143 F HN -0.233 nan 8.300 nan 0.000 0.472 144 V N 0.286 120.337 119.914 0.229 0.000 2.295 144 V HA -0.317 3.802 4.120 -0.002 0.000 0.246 144 V C 2.356 178.472 176.094 0.037 0.000 1.049 144 V CA 2.340 64.708 62.300 0.114 0.000 1.024 144 V CB -0.731 31.130 31.823 0.064 0.000 0.648 144 V HN 0.408 nan 8.190 nan 0.000 0.447 145 E N -0.251 119.960 120.200 0.018 0.000 2.110 145 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 145 E C 2.100 178.690 176.600 -0.017 0.000 0.988 145 E CA 1.249 57.651 56.400 0.003 0.000 0.804 145 E CB 0.007 29.708 29.700 0.001 0.000 0.745 145 E HN 0.677 nan 8.360 nan 0.000 0.458 146 Q N -0.774 118.996 119.800 -0.050 0.000 2.360 146 Q HA 0.001 4.340 4.340 -0.002 0.000 0.202 146 Q C -0.491 175.413 176.000 -0.159 0.000 0.915 146 Q CA -0.214 55.533 55.803 -0.093 0.000 0.943 146 Q CB 0.257 28.940 28.738 -0.092 0.000 1.064 146 Q HN 0.249 nan 8.270 nan 0.000 0.511 147 Y N 3.520 123.651 120.300 -0.282 0.000 2.402 147 Y HA 0.181 4.730 4.550 -0.002 0.000 0.333 147 Y C -2.216 173.593 175.900 -0.152 0.000 1.076 147 Y CA -2.401 55.517 58.100 -0.303 0.000 1.299 147 Y CB 0.771 39.026 38.460 -0.341 0.000 1.197 147 Y HN 0.003 nan 8.280 nan 0.000 0.517 148 P HA 0.371 nan 4.420 nan 0.000 0.287 148 P C -1.289 175.738 177.300 -0.455 0.000 1.270 148 P CA -0.510 61.976 63.100 -1.023 0.000 0.844 148 P CB 2.174 33.238 31.700 -1.061 0.000 1.068 149 S N 0.009 115.496 115.700 -0.356 0.000 2.715 149 S HA 0.584 5.053 4.470 -0.002 0.000 0.307 149 S C 1.144 175.658 174.600 -0.143 0.000 1.119 149 S CA -0.120 57.961 58.200 -0.199 0.000 0.937 149 S CB 1.540 64.647 63.200 -0.155 0.000 1.150 149 S HN 0.588 nan 8.310 nan 0.000 0.521 150 A N 1.925 124.690 122.820 -0.092 0.000 1.908 150 A HA -0.141 4.178 4.320 -0.002 0.000 0.211 150 A C 1.400 178.960 177.584 -0.039 0.000 1.225 150 A CA 1.986 53.988 52.037 -0.059 0.000 0.689 150 A CB -0.693 18.284 19.000 -0.039 0.000 0.843 150 A HN 0.830 nan 8.150 nan 0.000 0.472 151 E N 0.708 120.893 120.200 -0.025 0.000 2.496 151 E HA 0.122 4.472 4.350 -0.002 0.000 0.202 151 E C 0.239 176.835 176.600 -0.007 0.000 1.021 151 E CA -0.292 56.102 56.400 -0.010 0.000 1.015 151 E CB -1.020 28.671 29.700 -0.015 0.000 1.102 151 E HN 0.671 nan 8.360 nan 0.000 0.452 152 Q N 2.136 121.935 119.800 -0.002 0.000 2.859 152 Q HA -0.114 4.225 4.340 -0.002 0.000 0.364 152 Q C -0.537 175.536 176.000 0.123 0.000 1.067 152 Q CA 0.700 56.529 55.803 0.042 0.000 1.162 152 Q CB 0.534 29.256 28.738 -0.027 0.000 1.023 152 Q HN -0.061 nan 8.270 nan 0.000 0.415 153 K N 2.899 123.360 120.400 0.102 0.000 2.098 153 K HA 0.433 4.752 4.320 -0.002 0.000 0.261 153 K C 0.203 176.771 176.600 -0.053 0.000 0.987 153 K CA -0.058 56.245 56.287 0.027 0.000 0.916 153 K CB 1.583 34.074 32.500 -0.015 0.000 1.039 153 K HN 0.772 nan 8.250 nan 0.000 0.455 154 G N 0.772 109.348 108.800 -0.373 0.000 2.510 154 G HA2 0.500 4.459 3.960 -0.002 0.000 0.280 154 G HA3 0.500 4.459 3.960 -0.002 0.000 0.280 154 G C -0.918 173.556 174.900 -0.709 0.000 1.386 154 G CA -0.408 43.909 45.100 -1.305 0.000 1.047 154 G HN 0.272 nan 8.290 nan 0.000 0.527 155 L N -1.398 119.374 121.223 -0.753 0.000 2.354 155 L HA 0.406 4.745 4.340 -0.002 0.000 0.269 155 L C -1.205 175.834 176.870 0.282 0.000 1.005 155 L CA -0.790 54.037 54.840 -0.021 0.000 0.819 155 L CB 2.169 44.224 42.059 -0.005 0.000 1.311 155 L HN 0.528 nan 8.230 nan 0.000 0.423 156 Y N 3.506 123.954 120.300 0.246 0.000 2.478 156 Y HA 0.594 5.143 4.550 -0.001 0.000 0.329 156 Y C -1.151 174.884 175.900 0.224 0.000 0.967 156 Y CA -0.553 57.706 58.100 0.266 0.000 1.255 156 Y CB 0.704 39.232 38.460 0.113 0.000 1.103 156 Y HN 0.411 nan 8.280 nan 0.000 0.497 157 L N 8.271 129.532 121.223 0.064 0.000 2.257 157 L HA 0.347 4.686 4.340 -0.002 0.000 0.290 157 L C -0.966 175.908 176.870 0.007 0.000 1.044 157 L CA -0.911 53.976 54.840 0.079 0.000 0.810 157 L CB 0.452 42.542 42.059 0.052 0.000 1.193 157 L HN 0.678 nan 8.230 nan 0.000 0.425 158 Y N 2.063 122.356 120.300 -0.012 0.000 2.545 158 Y HA 0.964 5.514 4.550 -0.001 0.000 0.348 158 Y C -0.111 175.852 175.900 0.105 0.000 1.002 158 Y CA -0.760 57.317 58.100 -0.037 0.000 1.039 158 Y CB 2.195 40.637 38.460 -0.030 0.000 1.271 158 Y HN 0.585 nan 8.280 nan 0.000 0.467 159 G N 1.205 110.061 108.800 0.094 0.000 2.317 159 G HA2 0.237 4.196 3.960 -0.002 0.000 0.293 159 G HA3 0.237 4.196 3.960 -0.002 0.000 0.293 159 G C -1.925 173.004 174.900 0.049 0.000 1.287 159 G CA -1.060 44.086 45.100 0.077 0.000 0.850 159 G HN 0.646 nan 8.290 nan 0.000 0.515 160 D N 0.089 120.509 120.400 0.033 0.000 2.390 160 D HA 0.261 4.900 4.640 -0.002 0.000 0.236 160 D C 0.860 177.148 176.300 -0.021 0.000 1.189 160 D CA 0.276 54.277 54.000 0.001 0.000 0.887 160 D CB 0.485 41.284 40.800 -0.002 0.000 1.198 160 D HN 0.493 nan 8.370 nan 0.000 0.444 161 M N 0.299 119.884 119.600 -0.025 0.000 2.228 161 M HA 0.274 4.753 4.480 -0.002 0.000 0.351 161 M C 1.018 177.300 176.300 -0.030 0.000 1.233 161 M CA 0.576 55.863 55.300 -0.021 0.000 1.129 161 M CB 0.498 33.090 32.600 -0.013 0.000 1.604 161 M HN 0.630 nan 8.290 nan 0.000 0.457 162 G N 4.116 112.893 108.800 -0.038 0.000 2.148 162 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.254 162 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.254 162 G C 0.327 175.156 174.900 -0.118 0.000 0.981 162 G CA 0.641 45.695 45.100 -0.077 0.000 0.670 162 G HN 0.960 nan 8.290 nan 0.000 0.528 163 I N -2.711 117.800 120.570 -0.099 0.000 3.684 163 I HA 0.518 4.687 4.170 -0.002 0.000 0.304 163 I C 1.571 177.604 176.117 -0.139 0.000 1.278 163 I CA 0.744 61.979 61.300 -0.109 0.000 1.272 163 I CB 0.122 38.075 38.000 -0.079 0.000 1.029 163 I HN 1.144 nan 8.210 nan 0.000 0.458 164 G N 1.930 110.623 108.800 -0.179 0.000 2.135 164 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.183 164 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.183 164 G C 0.663 175.556 174.900 -0.011 0.000 1.004 164 G CA 0.225 45.209 45.100 -0.194 0.000 0.677 164 G HN 0.452 nan 8.290 nan 0.000 0.512 165 K N 0.743 121.148 120.400 0.009 0.000 2.057 165 K HA -0.078 4.241 4.320 -0.002 0.000 0.207 165 K C 2.874 179.543 176.600 0.115 0.000 1.049 165 K CA 1.859 58.175 56.287 0.049 0.000 0.931 165 K CB -0.229 32.289 32.500 0.030 0.000 0.714 165 K HN 0.606 nan 8.250 nan 0.000 0.440 166 S N 0.186 116.002 115.700 0.192 0.000 2.402 166 S HA -0.143 4.326 4.470 -0.002 0.000 0.229 166 S C 1.940 176.793 174.600 0.422 0.000 1.021 166 S CA 0.689 59.078 58.200 0.316 0.000 0.974 166 S CB -0.496 62.977 63.200 0.455 0.000 0.800 166 S HN 0.180 nan 8.310 nan 0.000 0.484 167 Y N 1.824 122.184 120.300 0.099 0.000 2.145 167 Y HA 0.071 4.620 4.550 -0.002 0.000 0.286 167 Y C 2.438 178.336 175.900 -0.002 0.000 1.145 167 Y CA 0.259 58.347 58.100 -0.019 0.000 1.148 167 Y CB -0.886 37.524 38.460 -0.085 0.000 0.981 167 Y HN 0.249 nan 8.280 nan 0.000 0.507 168 L N -0.857 120.476 121.223 0.183 0.000 2.013 168 L HA -0.269 4.070 4.340 -0.002 0.000 0.212 168 L C 2.047 178.933 176.870 0.026 0.000 1.073 168 L CA 1.612 56.517 54.840 0.109 0.000 0.753 168 L CB -0.464 41.651 42.059 0.094 0.000 0.890 168 L HN 0.226 nan 8.230 nan 0.000 0.432 169 L N 0.018 121.241 121.223 -0.000 0.000 2.141 169 L HA -0.096 4.244 4.340 -0.002 0.000 0.209 169 L C 2.793 179.582 176.870 -0.136 0.000 1.094 169 L CA 1.841 56.603 54.840 -0.130 0.000 0.763 169 L CB -1.295 40.690 42.059 -0.123 0.000 0.908 169 L HN 0.262 nan 8.230 nan 0.000 0.437 170 A N -0.898 121.908 122.820 -0.022 0.000 1.930 170 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 170 A C 2.466 180.010 177.584 -0.068 0.000 1.175 170 A CA 1.470 53.489 52.037 -0.030 0.000 0.627 170 A CB -0.706 18.311 19.000 0.029 0.000 0.815 170 A HN 0.368 nan 8.150 nan 0.000 0.443 171 A N -0.661 122.128 122.820 -0.053 0.000 1.969 171 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 171 A C 2.221 179.784 177.584 -0.036 0.000 1.169 171 A CA 1.690 53.706 52.037 -0.035 0.000 0.635 171 A CB -0.497 18.519 19.000 0.027 0.000 0.810 171 A HN 0.601 nan 8.150 nan 0.000 0.445 172 M N -0.374 119.168 119.600 -0.096 0.000 2.132 172 M HA -0.108 4.371 4.480 -0.002 0.000 0.263 172 M C 2.261 178.468 176.300 -0.156 0.000 1.065 172 M CA 1.632 56.843 55.300 -0.148 0.000 1.122 172 M CB -0.257 32.178 32.600 -0.275 0.000 1.365 172 M HN 0.415 nan 8.290 nan 0.000 0.411 173 A N -0.638 122.069 122.820 -0.188 0.000 1.933 173 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 173 A C 2.072 179.579 177.584 -0.128 0.000 1.175 173 A CA 1.801 53.728 52.037 -0.184 0.000 0.628 173 A CB -1.306 17.583 19.000 -0.184 0.000 0.814 173 A HN 0.732 nan 8.150 nan 0.000 0.444 174 H N -0.692 118.274 119.070 -0.173 0.000 2.389 174 H HA -0.091 4.464 4.556 -0.002 0.000 0.299 174 H C 2.007 177.254 175.328 -0.134 0.000 1.081 174 H CA 1.926 57.866 56.048 -0.179 0.000 1.345 174 H CB 0.113 29.725 29.762 -0.250 0.000 1.393 174 H HN 0.547 nan 8.280 nan 0.000 0.520 175 E N 0.535 120.760 120.200 0.041 0.000 2.152 175 E HA -0.036 4.313 4.350 -0.002 0.000 0.192 175 E C 2.624 179.201 176.600 -0.040 0.000 0.983 175 E CA 0.361 56.777 56.400 0.027 0.000 0.818 175 E CB -0.235 29.477 29.700 0.020 0.000 0.758 175 E HN 0.422 nan 8.360 nan 0.000 0.467 176 L N -0.165 121.009 121.223 -0.082 0.000 2.093 176 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 176 L C 2.485 179.277 176.870 -0.129 0.000 1.085 176 L CA 1.419 56.189 54.840 -0.117 0.000 0.755 176 L CB -0.401 41.550 42.059 -0.180 0.000 0.904 176 L HN 0.198 nan 8.230 nan 0.000 0.435 177 S N -0.656 114.947 115.700 -0.161 0.000 2.406 177 S HA -0.217 4.252 4.470 -0.002 0.000 0.228 177 S C 1.876 176.390 174.600 -0.143 0.000 1.020 177 S CA 1.477 59.575 58.200 -0.170 0.000 0.965 177 S CB 0.020 63.075 63.200 -0.242 0.000 0.798 177 S HN 0.471 nan 8.310 nan 0.000 0.488 178 E N -0.030 120.084 120.200 -0.142 0.000 2.051 178 E HA -0.078 4.271 4.350 -0.002 0.000 0.189 178 E C 1.931 178.514 176.600 -0.028 0.000 0.979 178 E CA 0.746 57.100 56.400 -0.077 0.000 0.803 178 E CB -0.013 29.672 29.700 -0.024 0.000 0.761 178 E HN 0.224 nan 8.360 nan 0.000 0.451 179 K N 0.642 121.031 120.400 -0.017 0.000 2.005 179 K HA 0.020 4.339 4.320 -0.002 0.000 0.206 179 K C 1.042 177.643 176.600 0.002 0.000 1.044 179 K CA 0.896 57.184 56.287 0.001 0.000 0.942 179 K CB -0.124 32.382 32.500 0.010 0.000 0.727 179 K HN -0.029 nan 8.250 nan 0.000 0.439 180 K N -0.621 119.777 120.400 -0.004 0.000 2.399 180 K HA 0.290 4.609 4.320 -0.002 0.000 0.247 180 K C 1.117 177.711 176.600 -0.011 0.000 1.036 180 K CA -0.273 56.024 56.287 0.017 0.000 0.977 180 K CB 0.382 32.913 32.500 0.051 0.000 1.272 180 K HN 0.196 nan 8.250 nan 0.000 0.501 181 G N -0.053 108.750 108.800 0.005 0.000 3.690 181 G HA2 0.121 4.080 3.960 -0.002 0.000 0.283 181 G HA3 0.121 4.080 3.960 -0.002 0.000 0.283 181 G C -0.228 174.658 174.900 -0.024 0.000 1.057 181 G CA -0.163 44.928 45.100 -0.015 0.000 0.821 181 G HN 0.237 nan 8.290 nan 0.000 0.526 182 V N 1.095 120.982 119.914 -0.045 0.000 2.715 182 V HA 0.493 4.612 4.120 -0.002 0.000 0.299 182 V C 0.156 176.191 176.094 -0.099 0.000 1.054 182 V CA -0.143 62.115 62.300 -0.071 0.000 1.077 182 V CB 1.397 33.101 31.823 -0.197 0.000 0.972 182 V HN 0.187 nan 8.190 nan 0.000 0.484 183 S N 4.441 120.101 115.700 -0.066 0.000 2.585 183 S HA 0.634 5.104 4.470 -0.002 0.000 0.277 183 S C -0.150 174.399 174.600 -0.085 0.000 1.241 183 S CA -0.430 57.727 58.200 -0.072 0.000 1.041 183 S CB 1.488 64.664 63.200 -0.039 0.000 0.987 183 S HN 0.962 nan 8.310 nan 0.000 0.512 184 T N 1.895 116.387 114.554 -0.102 0.000 2.906 184 T HA 0.552 4.901 4.350 -0.002 0.000 0.295 184 T C -0.772 173.867 174.700 -0.100 0.000 1.061 184 T CA -0.558 61.473 62.100 -0.115 0.000 1.000 184 T CB 1.821 70.587 68.868 -0.169 0.000 1.103 184 T HN 0.475 nan 8.240 nan 0.000 0.486 185 T N 2.849 117.345 114.554 -0.097 0.000 2.812 185 T HA 0.564 4.913 4.350 -0.002 0.000 0.282 185 T C -0.581 174.052 174.700 -0.112 0.000 0.990 185 T CA -0.541 61.505 62.100 -0.091 0.000 0.960 185 T CB 0.415 69.238 68.868 -0.076 0.000 0.948 185 T HN 0.306 nan 8.240 nan 0.000 0.438 186 L N 4.354 125.511 121.223 -0.109 0.000 2.287 186 L HA 0.658 4.998 4.340 -0.002 0.000 0.287 186 L C -0.526 176.279 176.870 -0.108 0.000 1.022 186 L CA -0.762 54.006 54.840 -0.120 0.000 0.814 186 L CB 1.278 43.262 42.059 -0.125 0.000 1.217 186 L HN 0.410 nan 8.230 nan 0.000 0.420 187 L N 3.242 124.410 121.223 -0.092 0.000 2.385 187 L HA 0.439 4.778 4.340 -0.002 0.000 0.273 187 L C -0.452 176.442 176.870 0.040 0.000 0.990 187 L CA -0.519 54.289 54.840 -0.053 0.000 0.821 187 L CB 1.755 43.728 42.059 -0.144 0.000 1.279 187 L HN 0.601 nan 8.230 nan 0.000 0.412 188 H N 4.760 123.819 119.070 -0.018 0.000 2.969 188 H HA 0.017 4.572 4.556 -0.001 0.000 0.269 188 H C 0.367 175.783 175.328 0.146 0.000 1.223 188 H CA 0.005 56.076 56.048 0.039 0.000 1.400 188 H CB 0.687 30.447 29.762 -0.003 0.000 1.500 188 H HN 0.857 nan 8.280 nan 0.000 0.486 189 F N 7.266 127.128 119.950 -0.147 0.000 2.043 189 F HA -0.164 4.362 4.527 -0.002 0.000 0.297 189 F C -0.945 174.848 175.800 -0.012 0.000 1.118 189 F CA 1.119 59.108 58.000 -0.017 0.000 1.202 189 F CB -1.053 37.974 39.000 0.044 0.000 0.965 189 F HN 0.529 nan 8.300 nan 0.000 0.482 190 P HA -0.177 nan 4.420 nan 0.000 0.217 190 P C 1.782 179.001 177.300 -0.135 0.000 1.151 190 P CA 2.521 65.509 63.100 -0.187 0.000 0.849 190 P CB -0.109 31.511 31.700 -0.134 0.000 0.787 191 S N -1.990 113.693 115.700 -0.028 0.000 2.414 191 S HA -0.049 4.420 4.470 -0.002 0.000 0.227 191 S C 1.548 176.156 174.600 0.014 0.000 1.022 191 S CA 0.426 58.673 58.200 0.078 0.000 0.958 191 S CB -0.960 62.385 63.200 0.241 0.000 0.797 191 S HN 0.134 nan 8.310 nan 0.000 0.493 192 F N 2.951 122.802 119.950 -0.164 0.000 2.146 192 F HA -0.010 4.516 4.527 -0.002 0.000 0.298 192 F C 2.291 177.932 175.800 -0.264 0.000 1.096 192 F CA 0.932 58.827 58.000 -0.175 0.000 1.275 192 F CB -0.725 38.185 39.000 -0.150 0.000 1.008 192 F HN 0.168 nan 8.300 nan 0.000 0.480 193 A N 1.149 123.716 122.820 -0.422 0.000 1.865 193 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 193 A C 2.341 179.725 177.584 -0.333 0.000 1.191 193 A CA 2.252 53.997 52.037 -0.487 0.000 0.623 193 A CB -1.333 17.329 19.000 -0.562 0.000 0.826 193 A HN 0.501 nan 8.150 nan 0.000 0.444 194 I N -0.193 120.239 120.570 -0.229 0.000 2.179 194 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 194 I C 1.823 177.841 176.117 -0.165 0.000 1.088 194 I CA 1.628 62.838 61.300 -0.150 0.000 1.357 194 I CB -0.536 37.414 38.000 -0.082 0.000 1.051 194 I HN 0.316 nan 8.210 nan 0.000 0.409 195 D N 0.135 120.423 120.400 -0.186 0.000 2.178 195 D HA -0.141 4.498 4.640 -0.002 0.000 0.202 195 D C 2.144 178.293 176.300 -0.251 0.000 0.974 195 D CA 1.054 54.949 54.000 -0.176 0.000 0.841 195 D CB -0.053 40.668 40.800 -0.131 0.000 0.953 195 D HN 0.230 nan 8.370 nan 0.000 0.478 196 V N 0.726 120.390 119.914 -0.417 0.000 2.649 196 V HA -0.086 4.033 4.120 -0.002 0.000 0.248 196 V C 2.186 178.121 176.094 -0.265 0.000 1.054 196 V CA 1.050 63.090 62.300 -0.434 0.000 1.073 196 V CB -0.129 31.239 31.823 -0.759 0.000 0.699 196 V HN -0.026 nan 8.190 nan 0.000 0.463 197 K N 1.012 121.272 120.400 -0.232 0.000 2.113 197 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 197 K C 0.867 177.398 176.600 -0.114 0.000 1.047 197 K CA 1.713 57.911 56.287 -0.149 0.000 0.928 197 K CB -0.545 31.880 32.500 -0.125 0.000 0.716 197 K HN 0.630 nan 8.250 nan 0.000 0.446 198 N N 0.897 119.527 118.700 -0.115 0.000 3.103 198 N HA 0.069 4.808 4.740 -0.002 0.000 0.305 198 N C -0.784 174.675 175.510 -0.086 0.000 1.232 198 N CA -0.494 52.505 53.050 -0.085 0.000 1.190 198 N CB 0.427 38.868 38.487 -0.075 0.000 1.461 198 N HN 0.106 nan 8.380 nan 0.000 0.538 199 A N 1.579 124.350 122.820 -0.082 0.000 3.000 199 A HA 0.326 4.645 4.320 -0.002 0.000 0.315 199 A C 0.697 178.250 177.584 -0.051 0.000 1.434 199 A CA -0.411 51.583 52.037 -0.072 0.000 1.108 199 A CB -0.437 18.518 19.000 -0.076 0.000 1.171 199 A HN 0.573 nan 8.150 nan 0.000 0.524 200 I N -0.007 120.536 120.570 -0.045 0.000 4.338 200 I HA 0.153 4.322 4.170 -0.002 0.000 0.329 200 I C 1.622 177.722 176.117 -0.029 0.000 1.378 200 I CA 0.321 61.601 61.300 -0.034 0.000 1.170 200 I CB 0.185 38.167 38.000 -0.031 0.000 1.206 200 I HN 0.523 nan 8.210 nan 0.000 0.432 207 E N 0.778 120.982 120.200 0.007 0.000 2.533 207 E HA -0.120 4.229 4.350 -0.002 0.000 0.201 207 E C 1.272 177.895 176.600 0.037 0.000 1.097 207 E CA 1.197 57.607 56.400 0.016 0.000 0.887 207 E CB 0.037 29.746 29.700 0.016 0.000 0.855 207 E HN 0.523 nan 8.360 nan 0.000 0.540 208 E N 0.961 121.185 120.200 0.039 0.000 2.103 208 E HA -0.255 4.095 4.350 -0.002 0.000 0.229 208 E C 1.911 178.620 176.600 0.183 0.000 1.061 208 E CA 2.572 59.020 56.400 0.081 0.000 0.916 208 E CB -0.321 29.380 29.700 0.000 0.000 0.806 208 E HN 0.617 nan 8.360 nan 0.000 0.489 209 I N -2.441 118.218 120.570 0.149 0.000 3.427 209 I HA 0.043 4.213 4.170 -0.002 0.000 0.288 209 I C 1.212 177.366 176.117 0.062 0.000 1.249 209 I CA 0.829 62.244 61.300 0.192 0.000 1.421 209 I CB 0.022 38.136 38.000 0.189 0.000 1.086 209 I HN -0.056 nan 8.210 nan 0.000 0.448 210 D N 2.120 122.533 120.400 0.020 0.000 2.224 210 D HA 0.019 4.658 4.640 -0.002 0.000 0.205 210 D C 2.205 178.499 176.300 -0.010 0.000 0.965 210 D CA 1.372 55.356 54.000 -0.027 0.000 0.852 210 D CB 0.374 41.158 40.800 -0.027 0.000 0.947 210 D HN 0.546 nan 8.370 nan 0.000 0.494 211 A N 0.023 122.854 122.820 0.018 0.000 2.206 211 A HA 0.045 4.364 4.320 -0.002 0.000 0.211 211 A C 2.161 179.751 177.584 0.010 0.000 1.158 211 A CA 0.468 52.516 52.037 0.017 0.000 0.761 211 A CB 0.205 19.221 19.000 0.027 0.000 0.801 211 A HN 0.112 nan 8.150 nan 0.000 0.473 212 V N 0.048 119.965 119.914 0.006 0.000 2.908 212 V HA -0.089 4.030 4.120 -0.002 0.000 0.240 212 V C 2.320 178.406 176.094 -0.013 0.000 1.117 212 V CA 1.570 63.852 62.300 -0.031 0.000 1.133 212 V CB -0.004 31.760 31.823 -0.098 0.000 0.857 212 V HN 0.771 nan 8.190 nan 0.000 0.478 213 K N 0.698 121.091 120.400 -0.012 0.000 2.283 213 K HA -0.118 4.201 4.320 -0.002 0.000 0.202 213 K C 1.423 178.115 176.600 0.153 0.000 1.048 213 K CA 2.052 58.351 56.287 0.021 0.000 0.948 213 K CB -0.210 32.199 32.500 -0.151 0.000 0.742 213 K HN 0.378 nan 8.250 nan 0.000 0.458 214 N N 1.067 119.831 118.700 0.107 0.000 2.230 214 N HA 0.013 4.753 4.740 -0.002 0.000 0.202 214 N C -0.429 175.167 175.510 0.144 0.000 1.119 214 N CA -0.251 52.928 53.050 0.216 0.000 0.851 214 N CB 0.703 39.292 38.487 0.170 0.000 0.990 214 N HN 0.241 nan 8.380 nan 0.000 0.497 215 V N -1.354 118.617 119.914 0.095 0.000 2.843 215 V HA 0.277 4.396 4.120 -0.002 0.000 0.305 215 V C -1.292 174.860 176.094 0.096 0.000 1.065 215 V CA -1.180 61.161 62.300 0.068 0.000 1.116 215 V CB 0.753 32.591 31.823 0.024 0.000 0.968 215 V HN -0.029 nan 8.190 nan 0.000 0.487 216 P HA -0.062 nan 4.420 nan 0.000 0.216 216 P C 0.124 177.528 177.300 0.174 0.000 1.153 216 P CA 1.179 64.370 63.100 0.152 0.000 0.858 216 P CB 0.069 31.853 31.700 0.140 0.000 0.789 217 V N -0.445 119.524 119.914 0.091 0.000 2.623 217 V HA 0.367 4.486 4.120 -0.002 0.000 0.304 217 V C -0.765 175.336 176.094 0.012 0.000 1.054 217 V CA -0.781 61.576 62.300 0.095 0.000 0.882 217 V CB 2.252 34.080 31.823 0.008 0.000 1.002 217 V HN -0.193 nan 8.190 nan 0.000 0.424 218 L N 6.268 127.512 121.223 0.035 0.000 2.362 218 L HA 0.713 5.052 4.340 -0.002 0.000 0.275 218 L C -1.000 175.822 176.870 -0.080 0.000 0.998 218 L CA -0.157 54.657 54.840 -0.044 0.000 0.820 218 L CB 1.616 43.647 42.059 -0.046 0.000 1.270 218 L HN 0.458 nan 8.230 nan 0.000 0.415 219 I N 6.670 127.158 120.570 -0.136 0.000 2.355 219 I HA 0.299 4.468 4.170 -0.002 0.000 0.288 219 I C -0.585 175.447 176.117 -0.142 0.000 0.999 219 I CA -0.418 60.794 61.300 -0.146 0.000 1.163 219 I CB 1.463 39.364 38.000 -0.166 0.000 1.316 219 I HN 0.544 nan 8.210 nan 0.000 0.454 220 L N 5.332 126.444 121.223 -0.184 0.000 2.314 220 L HA 0.272 4.611 4.340 -0.002 0.000 0.275 220 L C 0.133 177.029 176.870 0.043 0.000 1.068 220 L CA -0.557 54.239 54.840 -0.073 0.000 0.894 220 L CB 0.563 42.554 42.059 -0.113 0.000 1.275 220 L HN 0.503 nan 8.230 nan 0.000 0.432 221 D N 3.706 124.140 120.400 0.057 0.000 2.424 221 D HA -0.024 4.615 4.640 -0.002 0.000 0.244 221 D C 0.386 176.757 176.300 0.118 0.000 1.134 221 D CA 0.153 54.207 54.000 0.091 0.000 0.881 221 D CB 0.745 41.602 40.800 0.095 0.000 1.191 221 D HN 0.616 nan 8.370 nan 0.000 0.445 222 D N 3.073 123.537 120.400 0.107 0.000 2.894 222 D HA -0.283 4.356 4.640 -0.002 0.000 0.216 222 D C -0.041 176.346 176.300 0.144 0.000 1.245 222 D CA 0.332 54.390 54.000 0.097 0.000 0.728 222 D CB -1.459 39.409 40.800 0.112 0.000 0.924 222 D HN 0.511 nan 8.370 nan 0.000 0.395 223 I N 0.043 120.701 120.570 0.147 0.000 2.938 223 I HA 0.397 4.567 4.170 -0.002 0.000 0.285 223 I C 1.378 177.649 176.117 0.258 0.000 1.182 223 I CA 1.548 62.943 61.300 0.159 0.000 1.388 223 I CB 0.398 38.450 38.000 0.087 0.000 1.390 223 I HN 0.805 nan 8.210 nan 0.000 0.600 224 G N 4.049 113.099 108.800 0.416 0.000 2.814 224 G HA2 0.306 4.265 3.960 -0.002 0.000 0.677 224 G HA3 0.306 4.265 3.960 -0.002 0.000 0.677 224 G C -0.128 175.013 174.900 0.403 0.000 1.429 224 G CA -0.477 44.886 45.100 0.438 0.000 0.868 224 G HN 2.299 nan 8.290 nan 0.000 0.553 233 R N 0.280 120.774 120.500 -0.010 0.000 3.323 233 R HA 0.001 4.340 4.340 -0.002 0.000 0.650 233 R C 1.137 177.390 176.300 -0.078 0.000 0.241 233 R CA 3.360 59.427 56.100 -0.055 0.000 1.995 233 R CB -2.375 27.899 30.300 -0.042 0.000 0.798 233 R HN 2.590 nan 8.270 nan 0.000 0.646 234 D N -1.164 119.187 120.400 -0.082 0.000 2.501 234 D HA 0.525 5.164 4.640 -0.002 0.000 0.226 234 D C 1.442 177.723 176.300 -0.031 0.000 1.198 234 D CA 1.603 55.552 54.000 -0.085 0.000 0.830 234 D CB 0.080 40.817 40.800 -0.104 0.000 1.014 234 D HN 1.355 nan 8.370 nan 0.000 0.496 235 E N -0.732 119.464 120.200 -0.008 0.000 2.399 235 E HA 0.394 4.743 4.350 -0.002 0.000 0.205 235 E C 2.003 178.626 176.600 0.038 0.000 0.906 235 E CA 1.028 57.432 56.400 0.007 0.000 0.998 235 E CB 0.211 29.907 29.700 -0.006 0.000 1.002 235 E HN 0.390 nan 8.360 nan 0.000 0.501 236 V N 0.233 120.188 119.914 0.069 0.000 2.599 236 V HA 0.153 4.272 4.120 -0.002 0.000 0.237 236 V C 2.434 178.647 176.094 0.197 0.000 1.081 236 V CA 0.766 63.143 62.300 0.129 0.000 1.107 236 V CB 0.008 31.916 31.823 0.142 0.000 0.808 236 V HN 0.488 nan 8.190 nan 0.000 0.486 237 L N 0.352 121.718 121.223 0.239 0.000 2.017 237 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 237 L C 2.675 179.631 176.870 0.143 0.000 1.073 237 L CA 2.029 57.017 54.840 0.248 0.000 0.745 237 L CB -0.524 41.675 42.059 0.234 0.000 0.894 237 L HN 0.437 nan 8.230 nan 0.000 0.432 238 Q N -0.199 119.649 119.800 0.080 0.000 2.096 238 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 238 Q C 2.088 178.135 176.000 0.078 0.000 0.982 238 Q CA 2.155 57.989 55.803 0.052 0.000 0.850 238 Q CB -0.192 28.551 28.738 0.008 0.000 0.901 238 Q HN 0.488 nan 8.270 nan 0.000 0.422 239 V N 0.700 120.665 119.914 0.085 0.000 2.379 239 V HA -0.221 3.898 4.120 -0.002 0.000 0.245 239 V C 2.481 178.656 176.094 0.135 0.000 1.044 239 V CA 1.265 63.621 62.300 0.093 0.000 1.036 239 V CB -0.502 31.362 31.823 0.069 0.000 0.664 239 V HN 0.263 nan 8.190 nan 0.000 0.453 240 I N -0.501 120.154 120.570 0.142 0.000 2.179 240 I HA -0.239 3.930 4.170 -0.002 0.000 0.242 240 I C 2.372 178.611 176.117 0.204 0.000 1.088 240 I CA 1.340 62.737 61.300 0.162 0.000 1.357 240 I CB -0.292 37.797 38.000 0.150 0.000 1.051 240 I HN 0.264 nan 8.210 nan 0.000 0.409 241 L N 0.350 121.681 121.223 0.181 0.000 2.017 241 L HA -0.247 4.092 4.340 -0.002 0.000 0.208 241 L C 2.569 179.535 176.870 0.159 0.000 1.073 241 L CA 1.740 56.694 54.840 0.189 0.000 0.745 241 L CB -1.183 40.995 42.059 0.198 0.000 0.894 241 L HN 0.318 nan 8.230 nan 0.000 0.432 242 Q N -1.442 118.436 119.800 0.130 0.000 2.077 242 Q HA -0.309 4.030 4.340 -0.002 0.000 0.206 242 Q C 2.393 178.462 176.000 0.115 0.000 0.989 242 Q CA 2.229 58.085 55.803 0.089 0.000 0.853 242 Q CB -0.429 28.355 28.738 0.077 0.000 0.907 242 Q HN 0.551 nan 8.270 nan 0.000 0.418 243 Y N 0.605 120.931 120.300 0.043 0.000 2.224 243 Y HA -0.152 4.397 4.550 -0.002 0.000 0.289 243 Y C 2.003 177.937 175.900 0.056 0.000 1.146 243 Y CA 1.744 59.870 58.100 0.044 0.000 1.182 243 Y CB 0.060 38.548 38.460 0.047 0.000 0.983 243 Y HN 0.039 nan 8.280 nan 0.000 0.524 244 R N -0.624 119.961 120.500 0.142 0.000 2.148 244 R HA -0.090 4.249 4.340 -0.002 0.000 0.223 244 R C 2.289 178.606 176.300 0.029 0.000 1.088 244 R CA 1.402 57.538 56.100 0.060 0.000 0.985 244 R CB -0.222 30.176 30.300 0.164 0.000 0.880 244 R HN 0.435 nan 8.270 nan 0.000 0.451 245 M N 0.384 120.018 119.600 0.058 0.000 2.077 245 M HA -0.166 4.313 4.480 -0.002 0.000 0.261 245 M C 2.114 178.414 176.300 -0.000 0.000 1.070 245 M CA 1.730 57.076 55.300 0.076 0.000 1.125 245 M CB -0.136 32.453 32.600 -0.018 0.000 1.339 245 M HN 0.134 nan 8.290 nan 0.000 0.409 246 L N -0.495 120.681 121.223 -0.079 0.000 2.083 246 L HA -0.192 4.148 4.340 -0.002 0.000 0.209 246 L C 2.173 178.956 176.870 -0.144 0.000 1.083 246 L CA 1.021 55.796 54.840 -0.108 0.000 0.752 246 L CB -0.500 41.487 42.059 -0.120 0.000 0.899 246 L HN 0.279 nan 8.230 nan 0.000 0.433 247 E N 0.321 120.364 120.200 -0.261 0.000 2.502 247 E HA -0.080 4.269 4.350 -0.002 0.000 0.194 247 E C -0.208 176.333 176.600 -0.097 0.000 1.062 247 E CA 0.100 56.346 56.400 -0.257 0.000 0.867 247 E CB 0.120 29.510 29.700 -0.517 0.000 0.888 247 E HN 0.435 nan 8.360 nan 0.000 0.510 248 E N 0.339 120.521 120.200 -0.030 0.000 2.252 248 E HA -0.210 4.139 4.350 -0.002 0.000 0.218 248 E C -0.688 175.945 176.600 0.056 0.000 1.253 248 E CA 0.168 56.589 56.400 0.035 0.000 0.705 248 E CB -1.625 28.088 29.700 0.020 0.000 1.172 248 E HN 0.227 nan 8.360 nan 0.000 0.369 249 L N 0.655 121.923 121.223 0.075 0.000 2.305 249 L HA 0.416 4.755 4.340 -0.002 0.000 0.284 249 L C -2.110 174.860 176.870 0.166 0.000 1.013 249 L CA -2.360 52.557 54.840 0.128 0.000 0.819 249 L CB 1.050 43.179 42.059 0.117 0.000 1.227 249 L HN -0.157 nan 8.230 nan 0.000 0.417 250 P HA 0.014 nan 4.420 nan 0.000 0.261 250 P C -0.848 176.559 177.300 0.178 0.000 1.183 250 P CA 0.382 63.645 63.100 0.271 0.000 0.761 250 P CB 0.472 32.554 31.700 0.638 0.000 0.785 251 T N 3.915 118.464 114.554 -0.008 0.000 2.879 251 T HA 0.573 4.922 4.350 -0.002 0.000 0.290 251 T C -0.584 173.926 174.700 -0.316 0.000 0.993 251 T CA -0.200 61.846 62.100 -0.089 0.000 0.975 251 T CB 0.444 69.254 68.868 -0.097 0.000 0.981 251 T HN 0.011 nan 8.240 nan 0.000 0.439 252 F N 1.840 121.527 119.950 -0.438 0.000 2.557 252 F HA 0.872 5.398 4.527 -0.001 0.000 0.336 252 F C -0.433 175.008 175.800 -0.598 0.000 1.058 252 F CA -1.428 56.381 58.000 -0.319 0.000 0.988 252 F CB 1.242 40.098 39.000 -0.240 0.000 1.275 252 F HN 0.458 nan 8.300 nan 0.000 0.488 253 F N -1.226 118.828 119.950 0.173 0.000 2.662 253 F HA 0.642 5.168 4.527 -0.001 0.000 0.312 253 F C -0.316 175.416 175.800 -0.114 0.000 1.113 253 F CA -1.105 56.911 58.000 0.026 0.000 0.951 253 F CB 2.024 41.044 39.000 0.033 0.000 1.344 253 F HN 0.423 nan 8.300 nan 0.000 0.462 254 T N -1.678 112.904 114.554 0.047 0.000 2.909 254 T HA 0.829 5.178 4.350 -0.002 0.000 0.299 254 T C -0.910 173.715 174.700 -0.124 0.000 1.073 254 T CA -0.758 61.305 62.100 -0.062 0.000 0.999 254 T CB 1.936 70.821 68.868 0.028 0.000 1.098 254 T HN 0.874 nan 8.240 nan 0.000 0.477 255 S N 0.179 115.786 115.700 -0.155 0.000 2.587 255 S HA 0.408 4.877 4.470 -0.002 0.000 0.269 255 S C -0.375 174.180 174.600 -0.076 0.000 1.154 255 S CA -0.764 57.370 58.200 -0.110 0.000 0.824 255 S CB 1.380 64.481 63.200 -0.165 0.000 1.118 255 S HN 0.701 nan 8.310 nan 0.000 0.462 256 N N 0.167 118.724 118.700 -0.238 0.000 2.373 256 N HA 0.164 4.903 4.740 -0.002 0.000 0.181 256 N C -0.905 174.356 175.510 -0.415 0.000 1.082 256 N CA 0.706 53.533 53.050 -0.371 0.000 0.885 256 N CB 0.072 38.181 38.487 -0.629 0.000 0.977 256 N HN 0.511 nan 8.380 nan 0.000 0.462 257 Y N 0.226 120.538 120.300 0.018 0.000 2.468 257 Y HA 0.337 4.886 4.550 -0.001 0.000 0.342 257 Y C 0.975 176.652 175.900 -0.371 0.000 1.021 257 Y CA -1.543 56.481 58.100 -0.127 0.000 1.079 257 Y CB 0.968 39.334 38.460 -0.156 0.000 1.226 257 Y HN -0.181 nan 8.280 nan 0.000 0.460 258 S N 0.560 115.868 115.700 -0.654 0.000 2.641 258 S HA 0.227 4.696 4.470 -0.002 0.000 0.261 258 S C 0.773 175.094 174.600 -0.465 0.000 1.257 258 S CA -0.420 57.054 58.200 -1.210 0.000 0.983 258 S CB 0.315 62.846 63.200 -1.115 0.000 0.990 258 S HN 0.463 nan 8.310 nan 0.000 0.572 259 F N 1.068 120.675 119.950 -0.572 0.000 2.025 259 F HA -0.059 4.467 4.527 -0.001 0.000 0.297 259 F C 2.998 178.571 175.800 -0.379 0.000 1.132 259 F CA 1.244 58.918 58.000 -0.543 0.000 1.191 259 F CB -1.698 37.017 39.000 -0.475 0.000 0.963 259 F HN 0.751 nan 8.300 nan 0.000 0.481 260 A N -0.258 122.517 122.820 -0.075 0.000 1.917 260 A HA -0.256 4.063 4.320 -0.002 0.000 0.219 260 A C 1.915 179.405 177.584 -0.157 0.000 1.182 260 A CA 2.369 54.340 52.037 -0.110 0.000 0.633 260 A CB -1.146 17.802 19.000 -0.087 0.000 0.819 260 A HN 0.396 nan 8.150 nan 0.000 0.448 261 D N -1.165 119.127 120.400 -0.180 0.000 2.183 261 D HA -0.049 4.590 4.640 -0.002 0.000 0.203 261 D C 1.759 177.847 176.300 -0.354 0.000 0.969 261 D CA 0.810 54.689 54.000 -0.202 0.000 0.842 261 D CB -0.089 40.654 40.800 -0.094 0.000 0.957 261 D HN 0.338 nan 8.370 nan 0.000 0.484 262 L N 0.827 121.846 121.223 -0.340 0.000 2.056 262 L HA -0.076 4.263 4.340 -0.002 0.000 0.207 262 L C 1.914 178.336 176.870 -0.748 0.000 1.078 262 L CA 1.772 56.263 54.840 -0.582 0.000 0.749 262 L CB -0.421 41.356 42.059 -0.470 0.000 0.901 262 L HN -0.012 nan 8.230 nan 0.000 0.433 263 E N -0.411 119.524 120.200 -0.443 0.000 2.028 263 E HA -0.243 4.106 4.350 -0.002 0.000 0.191 263 E C 2.222 178.733 176.600 -0.148 0.000 0.988 263 E CA 1.491 57.751 56.400 -0.232 0.000 0.799 263 E CB -0.069 29.554 29.700 -0.129 0.000 0.755 263 E HN 0.469 nan 8.360 nan 0.000 0.447 264 R N 0.239 120.635 120.500 -0.173 0.000 2.377 264 R HA -0.078 4.261 4.340 -0.002 0.000 0.207 264 R C 1.999 178.211 176.300 -0.147 0.000 1.075 264 R CA 1.937 57.961 56.100 -0.127 0.000 1.035 264 R CB -1.491 28.736 30.300 -0.122 0.000 0.857 264 R HN 0.327 nan 8.270 nan 0.000 0.475 265 K N -1.654 118.600 120.400 -0.242 0.000 2.335 265 K HA 0.167 4.486 4.320 -0.002 0.000 0.195 265 K C 0.375 176.967 176.600 -0.013 0.000 1.058 265 K CA -0.027 56.117 56.287 -0.239 0.000 0.988 265 K CB 0.130 32.306 32.500 -0.540 0.000 0.880 265 K HN 0.560 nan 8.250 nan 0.000 0.513 266 W N 1.729 122.972 121.300 -0.095 0.000 2.497 266 W HA 0.615 5.273 4.660 -0.002 0.000 0.354 266 W C 0.696 177.191 176.519 -0.039 0.000 1.111 266 W CA -0.115 57.200 57.345 -0.049 0.000 1.510 266 W CB -1.182 28.256 29.460 -0.037 0.000 1.466 266 W HN 0.692 nan 8.180 nan 0.000 0.409 277 Q N -0.674 119.127 119.800 0.001 0.000 0.461 277 Q HA 0.207 4.546 4.340 -0.002 0.000 0.354 277 Q C 1.644 177.632 176.000 -0.021 0.000 1.083 277 Q CA 3.275 59.070 55.803 -0.013 0.000 0.268 277 Q CB -2.106 26.643 28.738 0.017 0.000 5.584 277 Q HN 2.712 nan 8.270 nan 0.000 0.327 278 A N -0.031 122.764 122.820 -0.042 0.000 1.874 278 A HA 0.486 4.805 4.320 -0.002 0.000 0.214 278 A C 2.436 180.009 177.584 -0.018 0.000 1.189 278 A CA 3.765 55.779 52.037 -0.038 0.000 0.615 278 A CB -0.891 18.072 19.000 -0.061 0.000 0.830 278 A HN 2.917 nan 8.150 nan 0.000 0.443 279 K N -1.124 119.276 120.400 0.000 0.000 3.606 279 K HA -0.313 4.006 4.320 -0.002 0.000 0.289 279 K C 1.334 177.937 176.600 0.005 0.000 1.221 279 K CA 2.551 58.853 56.287 0.025 0.000 1.028 279 K CB -2.499 30.007 32.500 0.011 0.000 1.299 279 K HN 1.104 nan 8.250 nan 0.000 0.454 280 R N 0.003 120.496 120.500 -0.012 0.000 2.280 280 R HA 0.451 4.790 4.340 -0.002 0.000 0.195 280 R C 2.095 178.385 176.300 -0.016 0.000 0.935 280 R CA 0.706 56.793 56.100 -0.022 0.000 1.033 280 R CB -0.113 30.170 30.300 -0.029 0.000 0.964 280 R HN 0.563 nan 8.270 nan 0.000 0.489 281 V N 0.836 120.744 119.914 -0.009 0.000 2.515 281 V HA -0.127 3.992 4.120 -0.002 0.000 0.250 281 V C 1.861 177.992 176.094 0.061 0.000 1.058 281 V CA 1.556 63.857 62.300 0.002 0.000 1.064 281 V CB -0.046 31.724 31.823 -0.088 0.000 0.675 281 V HN 0.399 nan 8.190 nan 0.000 0.461 282 M N 1.117 120.775 119.600 0.097 0.000 2.319 282 M HA 0.073 4.552 4.480 -0.002 0.000 0.265 282 M C 1.992 178.212 176.300 -0.133 0.000 1.068 282 M CA 2.158 57.486 55.300 0.047 0.000 1.118 282 M CB -0.669 31.973 32.600 0.069 0.000 1.395 282 M HN 0.538 nan 8.290 nan 0.000 0.435 283 E N 0.037 120.184 120.200 -0.088 0.000 2.208 283 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 283 E C 2.047 178.610 176.600 -0.062 0.000 0.988 283 E CA 1.363 57.699 56.400 -0.106 0.000 0.828 283 E CB -0.731 28.926 29.700 -0.071 0.000 0.763 283 E HN 0.694 nan 8.360 nan 0.000 0.478 284 R N -0.236 120.249 120.500 -0.025 0.000 2.093 284 R HA 0.025 4.365 4.340 -0.002 0.000 0.224 284 R C 2.513 178.863 176.300 0.085 0.000 1.101 284 R CA 1.113 57.243 56.100 0.050 0.000 0.979 284 R CB -0.265 30.073 30.300 0.063 0.000 0.877 284 R HN 0.360 nan 8.270 nan 0.000 0.441 285 V N 1.256 121.139 119.914 -0.051 0.000 2.295 285 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 285 V C 2.245 178.197 176.094 -0.237 0.000 1.049 285 V CA 1.722 63.899 62.300 -0.206 0.000 1.024 285 V CB -0.486 31.073 31.823 -0.440 0.000 0.648 285 V HN 0.291 nan 8.190 nan 0.000 0.447 286 R N -1.263 118.953 120.500 -0.474 0.000 2.152 286 R HA -0.173 4.166 4.340 -0.002 0.000 0.232 286 R C 2.263 178.488 176.300 -0.125 0.000 1.117 286 R CA 1.734 57.493 56.100 -0.567 0.000 0.981 286 R CB -0.380 29.511 30.300 -0.681 0.000 0.870 286 R HN 0.680 nan 8.270 nan 0.000 0.451 287 Y N 0.778 121.007 120.300 -0.119 0.000 2.314 287 Y HA -0.002 4.547 4.550 -0.002 0.000 0.294 287 Y C 1.749 177.671 175.900 0.037 0.000 1.119 287 Y CA 1.042 59.123 58.100 -0.031 0.000 1.179 287 Y CB 0.096 38.540 38.460 -0.026 0.000 1.025 287 Y HN -0.107 nan 8.280 nan 0.000 0.541 288 L N -0.033 121.294 121.223 0.173 0.000 2.270 288 L HA 0.197 4.536 4.340 -0.002 0.000 0.210 288 L C 0.808 177.755 176.870 0.128 0.000 1.104 288 L CA 0.420 55.360 54.840 0.166 0.000 0.804 288 L CB -0.251 42.011 42.059 0.340 0.000 0.937 288 L HN 0.225 nan 8.230 nan 0.000 0.450 289 A N -0.725 122.218 122.820 0.206 0.000 2.539 289 A HA 0.700 5.020 4.320 -0.002 0.000 0.296 289 A C -0.884 176.887 177.584 0.310 0.000 1.073 289 A CA -0.719 51.461 52.037 0.239 0.000 0.700 289 A CB 1.361 20.628 19.000 0.445 0.000 1.296 289 A HN -0.102 nan 8.150 nan 0.000 0.405 290 R N 1.359 122.029 120.500 0.284 0.000 2.349 290 R HA 0.297 4.637 4.340 -0.002 0.000 0.299 290 R C -0.273 176.257 176.300 0.383 0.000 1.027 290 R CA -0.372 55.923 56.100 0.324 0.000 0.958 290 R CB 1.295 31.797 30.300 0.337 0.000 1.047 290 R HN 0.891 nan 8.270 nan 0.000 0.468 291 E N 2.272 122.542 120.200 0.116 0.000 2.344 291 E HA 0.137 4.487 4.350 -0.002 0.000 0.270 291 E C -1.066 175.613 176.600 0.131 0.000 1.021 291 E CA 0.104 56.465 56.400 -0.066 0.000 0.887 291 E CB 0.459 29.778 29.700 -0.636 0.000 0.997 291 E HN 0.211 nan 8.360 nan 0.000 0.429 292 F N 2.403 122.434 119.950 0.135 0.000 2.562 292 F HA 0.184 4.710 4.527 -0.001 0.000 0.319 292 F C -0.168 175.610 175.800 -0.037 0.000 1.154 292 F CA -0.673 57.373 58.000 0.076 0.000 0.931 292 F CB 1.607 40.648 39.000 0.068 0.000 1.198 292 F HN 0.498 nan 8.300 nan 0.000 0.444 293 H N 4.293 123.265 119.070 -0.164 0.000 2.668 293 H HA 0.523 5.078 4.556 -0.001 0.000 0.303 293 H C -1.311 173.864 175.328 -0.255 0.000 1.074 293 H CA -0.811 54.897 56.048 -0.566 0.000 1.406 293 H CB 1.210 30.700 29.762 -0.454 0.000 1.442 293 H HN 0.569 nan 8.280 nan 0.000 0.482 294 L N 5.437 126.537 121.223 -0.205 0.000 2.307 294 L HA 0.321 4.660 4.340 -0.002 0.000 0.284 294 L C -0.864 175.831 176.870 -0.290 0.000 1.023 294 L CA -0.183 54.550 54.840 -0.178 0.000 0.810 294 L CB 1.539 43.557 42.059 -0.068 0.000 1.231 294 L HN 0.736 nan 8.230 nan 0.000 0.423 295 E N 3.022 123.067 120.200 -0.258 0.000 2.312 295 E HA 0.759 5.108 4.350 -0.002 0.000 0.267 295 E C -0.825 175.695 176.600 -0.134 0.000 0.894 295 E CA -0.855 55.407 56.400 -0.230 0.000 0.773 295 E CB 1.924 31.453 29.700 -0.285 0.000 1.241 295 E HN 0.895 nan 8.360 nan 0.000 0.432 296 G N 0.415 109.151 108.800 -0.107 0.000 3.019 296 G HA2 0.111 4.070 3.960 -0.002 0.000 0.686 296 G HA3 0.111 4.070 3.960 -0.002 0.000 0.686 296 G C -0.323 174.529 174.900 -0.079 0.000 1.056 296 G CA -0.490 44.560 45.100 -0.083 0.000 0.774 296 G HN 0.655 nan 8.290 nan 0.000 0.583 297 A N 1.694 124.470 122.820 -0.074 0.000 2.313 297 A HA 0.757 5.076 4.320 -0.002 0.000 0.261 297 A C 0.633 178.167 177.584 -0.084 0.000 1.090 297 A CA 0.477 52.464 52.037 -0.083 0.000 0.807 297 A CB 0.752 19.705 19.000 -0.077 0.000 1.055 297 A HN 1.442 nan 8.150 nan 0.000 0.492 298 N N -1.300 117.339 118.700 -0.102 0.000 2.430 298 N HA 0.511 5.250 4.740 -0.002 0.000 0.298 298 N C -0.005 175.457 175.510 -0.079 0.000 1.130 298 N CA -0.762 52.236 53.050 -0.087 0.000 0.894 298 N CB 0.875 39.306 38.487 -0.094 0.000 1.209 298 N HN 0.681 nan 8.380 nan 0.000 0.503 299 R N 1.661 122.128 120.500 -0.054 0.000 2.738 299 R HA 0.612 4.951 4.340 -0.002 0.000 0.275 299 R C -0.163 176.120 176.300 -0.029 0.000 1.121 299 R CA -0.294 55.780 56.100 -0.043 0.000 1.207 299 R CB 0.303 30.581 30.300 -0.036 0.000 1.141 299 R HN 0.713 nan 8.270 nan 0.000 0.571 300 R N 0.000 120.487 120.500 -0.022 0.000 2.786 300 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 300 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 300 R CB 0.000 30.322 30.300 0.037 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535