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 1e8t_1_B DATA FIRST_RESID 124 DATA SEQUENCE GAPIHDPDFI GGIGKELIVD NASDVTSFYP SAFQEHLNFI PAPTTGSGcT DATA SEQUENCE RIPSFDMSAT HYcYTHNVIL SGcRDHSHSH QYLALGVLRT TATGRIFFST DATA SEQUENCE LRSISLDDTQ NRKScSVSAT PLGcDMLcSK VTETEEEDYN SAVPTLMAHG DATA SEQUENCE RLGFDGQYHE KDLDVTTLFE DWVANYPGVG GGSFIDGRVW FSVYGGLKPN DATA SEQUENCE SPSDTVQEGK YVIYKRYNDT cPDEQDYQIR MAKSSYKPGR FGGKRIQQAI DATA SEQUENCE LSIKVSTSLG EDPVLTVPPN TVTLMGAEGR ILTVGTSHFL YQRGSSYFSP DATA SEQUENCE ALLYPMTVSN KTATLHSPYT FNAFTRPGSI PcQASARcPN ScVTGVYTDP DATA SEQUENCE YPLIFYRNHT LRGVFGTMLD SEQARLNPAS AVFDSTSRSR ITRVSSSSTK DATA SEQUENCE AAYTTSTcFK VVKTNKTYcL SIAEISNTLF GEFRIVPLLV EILKNDGVR 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 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 124 G C 0.000 174.900 174.900 0.000 0.000 0.946 124 G CA 0.000 45.114 45.100 0.023 0.000 0.502 125 A N 2.080 124.895 122.820 -0.008 0.000 2.548 125 A HA 0.535 4.856 4.320 0.001 0.000 0.247 125 A C -1.262 176.296 177.584 -0.044 0.000 1.067 125 A CA -0.493 51.525 52.037 -0.031 0.000 0.757 125 A CB 0.045 19.028 19.000 -0.028 0.000 0.996 125 A HN 0.093 nan 8.150 nan 0.000 0.504 126 P HA 0.284 nan 4.420 nan 0.000 0.228 126 P C -0.498 176.756 177.300 -0.077 0.000 1.748 126 P CA 0.651 63.727 63.100 -0.040 0.000 0.909 126 P CB -0.475 31.168 31.700 -0.095 0.000 1.882 127 I N -0.943 119.571 120.570 -0.094 0.000 3.021 127 I HA 0.256 4.426 4.170 0.001 0.000 0.305 127 I C -0.690 175.352 176.117 -0.125 0.000 1.434 127 I CA -1.132 60.076 61.300 -0.153 0.000 0.969 127 I CB 1.974 39.901 38.000 -0.122 0.000 1.328 127 I HN -0.027 nan 8.210 nan 0.000 0.486 128 H N 3.180 122.193 119.070 -0.096 0.000 2.897 128 H HA 0.077 4.633 4.556 0.001 0.000 0.347 128 H C -0.838 174.485 175.328 -0.009 0.000 1.068 128 H CA -0.349 55.600 56.048 -0.166 0.000 1.426 128 H CB 0.355 30.000 29.762 -0.194 0.000 1.410 128 H HN 0.385 nan 8.280 nan 0.000 0.597 129 D N 3.535 124.052 120.400 0.196 0.000 2.449 129 D HA -0.050 4.590 4.640 0.001 0.000 0.236 129 D C -1.270 175.172 176.300 0.237 0.000 1.149 129 D CA -1.603 52.523 54.000 0.210 0.000 0.878 129 D CB 0.549 41.481 40.800 0.220 0.000 1.198 129 D HN 0.392 nan 8.370 nan 0.000 0.446 130 P HA -0.201 nan 4.420 nan 0.000 0.219 130 P C 0.513 177.824 177.300 0.018 0.000 1.151 130 P CA 1.214 64.350 63.100 0.060 0.000 0.850 130 P CB 0.229 31.946 31.700 0.028 0.000 0.784 131 D N -2.127 118.231 120.400 -0.070 0.000 2.219 131 D HA -0.100 4.541 4.640 0.001 0.000 0.205 131 D C 1.514 177.612 176.300 -0.335 0.000 0.970 131 D CA 1.064 54.910 54.000 -0.258 0.000 0.851 131 D CB -0.562 39.970 40.800 -0.447 0.000 0.943 131 D HN 0.300 nan 8.370 nan 0.000 0.488 132 F N 0.635 120.581 119.950 -0.007 0.000 2.619 132 F HA 0.099 4.627 4.527 0.001 0.000 0.293 132 F C 1.152 176.972 175.800 0.033 0.000 1.119 132 F CA -0.321 57.673 58.000 -0.011 0.000 1.445 132 F CB -0.011 38.898 39.000 -0.152 0.000 1.119 132 F HN -0.207 nan 8.300 nan 0.000 0.573 133 I N 1.842 122.532 120.570 0.200 0.000 2.943 133 I HA -0.026 4.145 4.170 0.001 0.000 0.296 133 I C 1.454 177.636 176.117 0.108 0.000 1.220 133 I CA 1.124 62.511 61.300 0.145 0.000 1.409 133 I CB -0.975 37.082 38.000 0.095 0.000 1.374 133 I HN 0.550 nan 8.210 nan 0.000 0.545 134 G N 5.126 113.995 108.800 0.115 0.000 2.175 134 G HA2 -0.186 3.774 3.960 0.001 0.000 0.244 134 G HA3 -0.186 3.774 3.960 0.001 0.000 0.244 134 G C 0.781 175.745 174.900 0.107 0.000 0.982 134 G CA -0.020 45.135 45.100 0.092 0.000 0.641 134 G HN 1.017 nan 8.290 nan 0.000 0.527 135 G N -0.451 108.439 108.800 0.149 0.000 3.735 135 G HA2 0.527 4.488 3.960 0.001 0.000 0.283 135 G HA3 0.527 4.488 3.960 0.001 0.000 0.283 135 G C 0.112 175.150 174.900 0.231 0.000 1.007 135 G CA -0.045 45.163 45.100 0.179 0.000 0.821 135 G HN 0.406 nan 8.290 nan 0.000 0.505 136 I N 0.630 121.316 120.570 0.194 0.000 2.433 136 I HA 0.516 4.686 4.170 0.001 0.000 0.292 136 I C 1.243 177.473 176.117 0.188 0.000 1.001 136 I CA -0.165 61.247 61.300 0.187 0.000 1.119 136 I CB 0.772 38.853 38.000 0.137 0.000 1.289 136 I HN 0.274 nan 8.210 nan 0.000 0.438 137 G N 5.420 114.362 108.800 0.238 0.000 2.184 137 G HA2 -0.264 3.697 3.960 0.001 0.000 0.264 137 G HA3 -0.264 3.697 3.960 0.001 0.000 0.264 137 G C 0.456 175.463 174.900 0.179 0.000 0.975 137 G CA 0.217 45.464 45.100 0.245 0.000 0.642 137 G HN 0.589 nan 8.290 nan 0.000 0.536 138 K N 0.113 120.601 120.400 0.147 0.000 2.267 138 K HA 0.500 4.820 4.320 0.001 0.000 0.236 138 K C 0.054 176.669 176.600 0.024 0.000 1.030 138 K CA -0.810 55.506 56.287 0.048 0.000 0.930 138 K CB 1.030 33.550 32.500 0.034 0.000 1.182 138 K HN 0.249 nan 8.250 nan 0.000 0.474 139 E N 1.807 121.921 120.200 -0.143 0.000 2.104 139 E HA 0.001 4.352 4.350 0.001 0.000 0.278 139 E C 0.620 177.219 176.600 -0.001 0.000 1.127 139 E CA -0.063 56.189 56.400 -0.246 0.000 0.897 139 E CB 0.288 29.608 29.700 -0.633 0.000 1.043 139 E HN 0.378 nan 8.360 nan 0.000 0.410 140 L N 2.955 124.248 121.223 0.115 0.000 2.027 140 L HA -0.026 4.314 4.340 0.001 0.000 0.206 140 L C 0.993 177.885 176.870 0.037 0.000 1.074 140 L CA 0.833 55.721 54.840 0.080 0.000 0.745 140 L CB -0.071 42.036 42.059 0.079 0.000 0.898 140 L HN 0.499 nan 8.230 nan 0.000 0.433 141 I N -0.593 119.997 120.570 0.033 0.000 2.499 141 I HA 0.214 4.384 4.170 0.001 0.000 0.288 141 I C 0.018 176.135 176.117 -0.001 0.000 1.048 141 I CA -0.675 60.593 61.300 -0.052 0.000 1.062 141 I CB 1.852 39.674 38.000 -0.296 0.000 1.238 141 I HN -0.127 nan 8.210 nan 0.000 0.426 142 V N 2.706 122.635 119.914 0.024 0.000 2.940 142 V HA 0.458 4.579 4.120 0.001 0.000 0.366 142 V C 0.100 176.214 176.094 0.033 0.000 1.353 142 V CA -0.399 61.937 62.300 0.060 0.000 1.232 142 V CB -0.408 31.468 31.823 0.088 0.000 1.278 142 V HN 0.708 nan 8.190 nan 0.000 0.546 143 D N 2.308 122.713 120.400 0.008 0.000 2.412 143 D HA 0.092 4.732 4.640 0.001 0.000 0.257 143 D C 0.335 176.634 176.300 -0.002 0.000 1.217 143 D CA 0.419 54.456 54.000 0.061 0.000 0.897 143 D CB 1.251 42.172 40.800 0.202 0.000 1.132 143 D HN 0.359 nan 8.370 nan 0.000 0.493 144 N N 1.739 120.463 118.700 0.040 0.000 2.402 144 N HA -0.007 4.734 4.740 0.001 0.000 0.174 144 N C 1.372 176.928 175.510 0.077 0.000 1.027 144 N CA 0.254 53.338 53.050 0.057 0.000 0.891 144 N CB 0.171 38.770 38.487 0.187 0.000 1.016 144 N HN 0.412 nan 8.380 nan 0.000 0.439 145 A N 0.801 123.667 122.820 0.077 0.000 1.832 145 A HA 0.077 4.398 4.320 0.001 0.000 0.214 145 A C 1.048 178.670 177.584 0.063 0.000 1.242 145 A CA 0.695 52.775 52.037 0.071 0.000 0.603 145 A CB -1.219 17.817 19.000 0.060 0.000 0.902 145 A HN 0.327 nan 8.150 nan 0.000 0.455 146 S N 0.955 116.698 115.700 0.072 0.000 2.558 146 S HA 0.058 4.529 4.470 0.001 0.000 0.287 146 S C -0.086 174.575 174.600 0.101 0.000 1.321 146 S CA -0.330 57.914 58.200 0.073 0.000 1.048 146 S CB 0.150 63.391 63.200 0.070 0.000 0.844 146 S HN 0.473 nan 8.310 nan 0.000 0.512 147 D N 0.767 121.211 120.400 0.073 0.000 2.400 147 D HA 0.051 4.692 4.640 0.001 0.000 0.238 147 D C 1.301 177.701 176.300 0.166 0.000 1.157 147 D CA -0.160 53.887 54.000 0.079 0.000 0.889 147 D CB 1.112 41.938 40.800 0.043 0.000 1.199 147 D HN 0.387 nan 8.370 nan 0.000 0.436 148 V N 2.383 122.366 119.914 0.116 0.000 2.307 148 V HA -0.235 3.885 4.120 0.001 0.000 0.245 148 V C 2.480 178.693 176.094 0.198 0.000 1.045 148 V CA 2.254 64.635 62.300 0.136 0.000 1.024 148 V CB -0.737 31.097 31.823 0.019 0.000 0.651 148 V HN 0.772 nan 8.190 nan 0.000 0.449 149 T N -1.027 113.591 114.554 0.107 0.000 3.098 149 T HA -0.120 4.230 4.350 0.001 0.000 0.266 149 T C 1.838 176.579 174.700 0.068 0.000 1.145 149 T CA 1.177 63.316 62.100 0.065 0.000 1.092 149 T CB -0.458 68.420 68.868 0.017 0.000 0.908 149 T HN 0.618 nan 8.240 nan 0.000 0.526 150 S N 0.383 116.131 115.700 0.081 0.000 2.428 150 S HA 0.118 4.588 4.470 0.001 0.000 0.230 150 S C 0.331 174.924 174.600 -0.012 0.000 1.014 150 S CA -0.330 57.849 58.200 -0.035 0.000 0.957 150 S CB -0.832 62.294 63.200 -0.124 0.000 0.784 150 S HN 0.452 nan 8.310 nan 0.000 0.499 151 F N 2.969 122.958 119.950 0.064 0.000 2.412 151 F HA 0.544 5.071 4.527 0.001 0.000 0.348 151 F C 0.103 175.977 175.800 0.123 0.000 1.102 151 F CA -0.897 57.144 58.000 0.069 0.000 1.196 151 F CB 0.573 39.561 39.000 -0.020 0.000 1.144 151 F HN 0.315 nan 8.300 nan 0.000 0.541 152 Y N 1.493 121.810 120.300 0.029 0.000 2.609 152 Y HA 0.694 5.244 4.550 0.001 0.000 0.336 152 Y C -3.501 172.367 175.900 -0.054 0.000 1.129 152 Y CA -4.093 53.981 58.100 -0.044 0.000 1.040 152 Y CB 0.591 38.995 38.460 -0.093 0.000 1.310 152 Y HN 0.222 nan 8.280 nan 0.000 0.460 153 P HA 0.272 nan 4.420 nan 0.000 0.275 153 P C -0.237 176.872 177.300 -0.319 0.000 1.227 153 P CA -0.077 62.891 63.100 -0.219 0.000 0.781 153 P CB 1.396 33.097 31.700 0.003 0.000 0.906 154 S N 2.259 117.750 115.700 -0.349 0.000 2.477 154 S HA 0.639 5.110 4.470 0.001 0.000 0.261 154 S C 0.261 174.732 174.600 -0.215 0.000 1.197 154 S CA -0.640 57.405 58.200 -0.257 0.000 1.015 154 S CB -0.227 62.834 63.200 -0.232 0.000 1.077 154 S HN 0.482 nan 8.310 nan 0.000 0.505 155 A N -0.069 122.665 122.820 -0.142 0.000 2.371 155 A HA 0.545 4.865 4.320 0.001 0.000 0.257 155 A C -0.377 177.155 177.584 -0.086 0.000 1.089 155 A CA -0.594 51.358 52.037 -0.142 0.000 0.794 155 A CB -0.753 18.222 19.000 -0.042 0.000 1.029 155 A HN 0.565 nan 8.150 nan 0.000 0.488 156 F N 2.049 122.018 119.950 0.032 0.000 2.519 156 F HA 0.034 4.561 4.527 0.001 0.000 0.381 156 F C 1.438 177.271 175.800 0.055 0.000 1.076 156 F CA 0.705 58.733 58.000 0.046 0.000 1.095 156 F CB -0.294 38.742 39.000 0.059 0.000 1.046 156 F HN 0.606 nan 8.300 nan 0.000 0.559 157 Q N 2.075 122.035 119.800 0.267 0.000 2.247 157 Q HA 0.116 4.457 4.340 0.001 0.000 0.184 157 Q C 0.042 176.148 176.000 0.178 0.000 1.067 157 Q CA -0.981 54.936 55.803 0.190 0.000 1.115 157 Q CB 0.282 29.134 28.738 0.189 0.000 1.147 157 Q HN 0.433 nan 8.270 nan 0.000 0.599 158 E N 1.695 121.982 120.200 0.145 0.000 1.517 158 E HA -0.234 4.116 4.350 0.001 0.000 0.274 158 E C -0.708 175.960 176.600 0.113 0.000 0.503 158 E CA 0.502 56.978 56.400 0.128 0.000 0.958 158 E CB -0.982 28.794 29.700 0.126 0.000 0.809 158 E HN 0.312 nan 8.360 nan 0.000 0.336 159 H N 3.158 122.246 119.070 0.031 0.000 3.276 159 H HA 0.030 4.586 4.556 0.001 0.000 0.247 159 H C 0.094 175.410 175.328 -0.020 0.000 0.991 159 H CA -0.136 55.897 56.048 -0.025 0.000 1.431 159 H CB -0.019 29.712 29.762 -0.051 0.000 1.548 159 H HN 0.332 nan 8.280 nan 0.000 0.513 160 L N 3.868 124.897 121.223 -0.323 0.000 2.474 160 L HA 0.044 4.385 4.340 0.001 0.000 0.259 160 L C 0.808 177.507 176.870 -0.286 0.000 1.232 160 L CA 0.156 54.895 54.840 -0.170 0.000 0.821 160 L CB 0.248 42.252 42.059 -0.091 0.000 1.108 160 L HN 0.848 nan 8.230 nan 0.000 0.495 161 N N -1.056 117.606 118.700 -0.063 0.000 2.547 161 N HA 0.056 4.797 4.740 0.001 0.000 0.285 161 N C 0.261 175.747 175.510 -0.040 0.000 1.600 161 N CA -0.478 52.504 53.050 -0.114 0.000 0.872 161 N CB -0.207 38.267 38.487 -0.021 0.000 1.412 161 N HN 0.514 nan 8.380 nan 0.000 0.489 162 F N -0.447 119.439 119.950 -0.107 0.000 2.367 162 F HA 0.439 4.967 4.527 0.001 0.000 0.298 162 F C 0.313 176.062 175.800 -0.084 0.000 1.094 162 F CA -0.411 57.583 58.000 -0.012 0.000 1.409 162 F CB -0.120 38.925 39.000 0.075 0.000 1.064 162 F HN -0.102 nan 8.300 nan 0.000 0.528 163 I N 3.314 123.333 120.570 -0.919 0.000 2.337 163 I HA 0.242 4.413 4.170 0.001 0.000 0.291 163 I C -2.170 173.742 176.117 -0.342 0.000 1.046 163 I CA -1.911 58.954 61.300 -0.725 0.000 1.324 163 I CB 0.393 37.803 38.000 -0.983 0.000 1.409 163 I HN -0.153 nan 8.210 nan 0.000 0.494 164 P HA 0.130 nan 4.420 nan 0.000 0.271 164 P C -0.341 176.898 177.300 -0.101 0.000 1.218 164 P CA -0.209 62.766 63.100 -0.210 0.000 0.780 164 P CB 0.734 32.201 31.700 -0.390 0.000 0.901 165 A N 4.882 127.646 122.820 -0.094 0.000 2.327 165 A HA 0.430 4.750 4.320 0.001 0.000 0.255 165 A C -2.091 175.447 177.584 -0.077 0.000 1.099 165 A CA -1.124 50.867 52.037 -0.076 0.000 0.801 165 A CB -1.307 17.656 19.000 -0.062 0.000 1.062 165 A HN 0.417 nan 8.150 nan 0.000 0.496 166 P HA 0.067 nan 4.420 nan 0.000 0.267 166 P C 1.098 178.360 177.300 -0.063 0.000 1.200 166 P CA 0.410 63.462 63.100 -0.081 0.000 0.772 166 P CB 0.488 32.149 31.700 -0.065 0.000 0.855 167 T N 0.667 115.181 114.554 -0.066 0.000 2.684 167 T HA -0.077 4.273 4.350 0.001 0.000 0.267 167 T C 0.801 175.470 174.700 -0.052 0.000 1.036 167 T CA 2.023 64.085 62.100 -0.064 0.000 1.148 167 T CB -0.610 68.204 68.868 -0.089 0.000 0.863 167 T HN 0.655 nan 8.240 nan 0.000 0.436 168 T N -2.561 111.964 114.554 -0.049 0.000 2.950 168 T HA 0.666 5.017 4.350 0.001 0.000 0.288 168 T C 1.415 176.099 174.700 -0.028 0.000 1.035 168 T CA -0.220 61.858 62.100 -0.036 0.000 1.028 168 T CB 1.437 70.285 68.868 -0.034 0.000 1.109 168 T HN 0.059 nan 8.240 nan 0.000 0.514 169 G N 0.306 109.095 108.800 -0.019 0.000 2.448 169 G HA2 -0.084 3.876 3.960 0.001 0.000 0.218 169 G HA3 -0.084 3.876 3.960 0.001 0.000 0.218 169 G C 1.514 176.408 174.900 -0.010 0.000 1.135 169 G CA 0.756 45.849 45.100 -0.012 0.000 0.784 169 G HN 0.946 nan 8.290 nan 0.000 0.543 170 S N -0.102 115.591 115.700 -0.012 0.000 2.548 170 S HA 0.383 4.854 4.470 0.001 0.000 0.215 170 S C 1.407 175.999 174.600 -0.012 0.000 0.976 170 S CA 0.315 58.508 58.200 -0.012 0.000 0.908 170 S CB 0.306 63.500 63.200 -0.010 0.000 0.781 170 S HN 0.441 nan 8.310 nan 0.000 0.519 171 G N 0.779 109.569 108.800 -0.017 0.000 2.509 171 G HA2 0.524 4.485 3.960 0.001 0.000 0.269 171 G HA3 0.524 4.485 3.960 0.001 0.000 0.269 171 G C -0.132 174.760 174.900 -0.014 0.000 1.416 171 G CA -0.185 44.904 45.100 -0.018 0.000 1.052 171 G HN 1.059 nan 8.290 nan 0.000 0.542 172 c N -2.541 116.047 118.600 -0.019 0.000 3.288 172 c HA 0.885 5.456 4.570 0.001 0.000 0.318 172 c C -0.169 173.872 174.090 -0.082 0.000 1.356 172 c CA -0.221 56.099 56.329 -0.013 0.000 1.359 172 c CB 1.206 43.749 42.510 0.056 0.000 1.688 172 c HN 1.129 nan 8.230 nan 0.000 0.467 173 T N -0.004 114.470 114.554 -0.134 0.000 2.829 173 T HA 0.942 5.292 4.350 0.001 0.000 0.280 173 T C -0.652 173.911 174.700 -0.228 0.000 0.999 173 T CA -0.555 61.334 62.100 -0.352 0.000 0.983 173 T CB 1.412 69.913 68.868 -0.612 0.000 0.968 173 T HN 1.361 nan 8.240 nan 0.000 0.446 174 R N 1.314 121.666 120.500 -0.247 0.000 2.733 174 R HA 0.689 5.029 4.340 0.001 0.000 0.272 174 R C -1.036 175.110 176.300 -0.257 0.000 1.029 174 R CA -1.481 54.505 56.100 -0.189 0.000 0.888 174 R CB 0.302 30.539 30.300 -0.105 0.000 1.251 174 R HN 0.606 nan 8.270 nan 0.000 0.464 175 I N -0.478 119.786 120.570 -0.510 0.000 7.179 175 I HA -0.181 3.989 4.170 0.001 0.000 0.126 175 I C -2.207 173.596 176.117 -0.522 0.000 1.827 175 I CA -0.043 60.758 61.300 -0.831 0.000 2.067 175 I CB -1.169 36.588 38.000 -0.405 0.000 3.592 175 I HN 0.597 nan 8.210 nan 0.000 0.178 176 P HA 0.274 nan 4.420 nan 0.000 0.279 176 P C -0.390 176.804 177.300 -0.176 0.000 1.239 176 P CA -0.094 62.904 63.100 -0.170 0.000 0.789 176 P CB 2.041 33.778 31.700 0.062 0.000 0.933 177 S N 2.644 118.265 115.700 -0.132 0.000 2.571 177 S HA 0.725 5.196 4.470 0.001 0.000 0.284 177 S C -1.765 172.954 174.600 0.199 0.000 1.128 177 S CA -0.531 57.680 58.200 0.018 0.000 0.970 177 S CB 0.286 63.474 63.200 -0.020 0.000 1.039 177 S HN 0.386 nan 8.310 nan 0.000 0.485 178 F N 3.273 123.330 119.950 0.179 0.000 2.608 178 F HA 0.676 5.204 4.527 0.001 0.000 0.309 178 F C -1.513 174.443 175.800 0.259 0.000 1.103 178 F CA -0.456 57.711 58.000 0.278 0.000 0.954 178 F CB 1.906 41.119 39.000 0.355 0.000 1.267 178 F HN 0.614 nan 8.300 nan 0.000 0.444 179 D N 5.748 125.913 120.400 -0.391 0.000 2.977 179 D HA 0.398 5.039 4.640 0.001 0.000 0.220 179 D C -1.781 174.266 176.300 -0.423 0.000 1.267 179 D CA -0.334 53.560 54.000 -0.176 0.000 0.884 179 D CB 1.796 42.621 40.800 0.041 0.000 1.667 179 D HN 0.734 nan 8.370 nan 0.000 0.536 180 M N 3.349 122.844 119.600 -0.175 0.000 2.259 180 M HA 0.500 4.981 4.480 0.001 0.000 0.304 180 M C -0.883 175.413 176.300 -0.006 0.000 1.019 180 M CA -0.365 54.860 55.300 -0.125 0.000 0.922 180 M CB 1.547 34.154 32.600 0.013 0.000 1.600 180 M HN 0.556 nan 8.290 nan 0.000 0.433 181 S N 3.290 118.923 115.700 -0.112 0.000 2.745 181 S HA 0.698 5.169 4.470 0.001 0.000 0.292 181 S C 0.904 175.542 174.600 0.062 0.000 1.127 181 S CA -0.193 57.982 58.200 -0.043 0.000 1.007 181 S CB 1.295 64.393 63.200 -0.170 0.000 1.165 181 S HN 0.823 nan 8.310 nan 0.000 0.544 182 A N 0.136 123.000 122.820 0.074 0.000 2.172 182 A HA 0.102 4.422 4.320 0.001 0.000 0.216 182 A C 2.002 179.606 177.584 0.033 0.000 1.154 182 A CA 1.633 53.743 52.037 0.122 0.000 0.701 182 A CB -1.385 17.675 19.000 0.100 0.000 0.789 182 A HN 1.060 nan 8.150 nan 0.000 0.465 183 T N -3.579 110.897 114.554 -0.130 0.000 3.026 183 T HA 0.238 4.588 4.350 0.001 0.000 0.245 183 T C 0.623 174.867 174.700 -0.760 0.000 1.004 183 T CA 0.661 62.590 62.100 -0.286 0.000 1.069 183 T CB -0.098 68.796 68.868 0.043 0.000 1.005 183 T HN 0.707 nan 8.240 nan 0.000 0.472 184 H N -0.240 118.451 119.070 -0.631 0.000 2.990 184 H HA 0.548 5.105 4.556 0.001 0.000 0.336 184 H C -1.646 173.610 175.328 -0.119 0.000 1.306 184 H CA -1.593 54.162 56.048 -0.488 0.000 1.118 184 H CB 0.613 30.162 29.762 -0.355 0.000 1.856 184 H HN 0.352 nan 8.280 nan 0.000 0.538 185 Y N -0.569 119.661 120.300 -0.116 0.000 2.587 185 Y HA 0.738 5.288 4.550 0.001 0.000 0.337 185 Y C -1.088 174.649 175.900 -0.271 0.000 1.065 185 Y CA -1.548 56.355 58.100 -0.328 0.000 1.126 185 Y CB 1.137 39.426 38.460 -0.285 0.000 1.279 185 Y HN 0.734 nan 8.280 nan 0.000 0.489 186 c N 2.283 120.818 118.600 -0.109 0.000 2.547 186 c HA 0.642 5.213 4.570 0.001 0.000 0.313 186 c C -1.458 172.727 174.090 0.157 0.000 1.191 186 c CA -0.804 55.536 56.329 0.019 0.000 1.474 186 c CB 0.604 43.085 42.510 -0.050 0.000 2.081 186 c HN 0.865 nan 8.230 nan 0.000 0.476 187 Y N 1.113 121.546 120.300 0.222 0.000 2.504 187 Y HA 0.736 5.286 4.550 0.001 0.000 0.344 187 Y C -0.331 175.657 175.900 0.146 0.000 1.023 187 Y CA -0.080 58.223 58.100 0.338 0.000 1.020 187 Y CB 2.024 40.874 38.460 0.650 0.000 1.282 187 Y HN 0.669 nan 8.280 nan 0.000 0.454 188 T N 5.418 119.421 114.554 -0.918 0.000 2.894 188 T HA 0.548 4.898 4.350 0.001 0.000 0.309 188 T C -2.015 172.256 174.700 -0.715 0.000 1.208 188 T CA -0.489 61.202 62.100 -0.683 0.000 1.016 188 T CB 0.879 69.569 68.868 -0.295 0.000 1.192 188 T HN 0.956 nan 8.240 nan 0.000 0.491 189 H N 1.666 120.572 119.070 -0.273 0.000 3.042 189 H HA 0.467 5.023 4.556 0.001 0.000 0.346 189 H C -1.453 173.868 175.328 -0.012 0.000 1.294 189 H CA -1.034 54.931 56.048 -0.138 0.000 1.141 189 H CB 1.308 31.063 29.762 -0.012 0.000 1.872 189 H HN 0.514 nan 8.280 nan 0.000 0.541 190 N N 1.854 120.639 118.700 0.140 0.000 2.438 190 N HA 0.271 5.011 4.740 0.001 0.000 0.282 190 N C -1.243 174.287 175.510 0.033 0.000 1.037 190 N CA -0.339 52.767 53.050 0.094 0.000 0.942 190 N CB 2.316 40.812 38.487 0.014 0.000 1.136 190 N HN 0.400 nan 8.380 nan 0.000 0.481 191 V N 5.796 125.767 119.914 0.094 0.000 2.495 191 V HA 0.533 4.653 4.120 0.001 0.000 0.298 191 V C -0.587 175.527 176.094 0.033 0.000 1.031 191 V CA -0.626 61.684 62.300 0.016 0.000 0.871 191 V CB 1.244 33.088 31.823 0.036 0.000 0.988 191 V HN 0.542 nan 8.190 nan 0.000 0.432 192 I N 6.855 127.423 120.570 -0.003 0.000 2.404 192 I HA 0.289 4.459 4.170 0.001 0.000 0.293 192 I C 0.339 176.448 176.117 -0.014 0.000 0.992 192 I CA -0.650 60.659 61.300 0.015 0.000 1.149 192 I CB 2.038 40.047 38.000 0.015 0.000 1.315 192 I HN 0.553 nan 8.210 nan 0.000 0.446 193 L N 3.787 125.002 121.223 -0.013 0.000 2.156 193 L HA 0.039 4.379 4.340 0.001 0.000 0.208 193 L C 0.693 177.556 176.870 -0.011 0.000 1.095 193 L CA 1.484 56.306 54.840 -0.031 0.000 0.770 193 L CB -0.386 41.651 42.059 -0.038 0.000 0.914 193 L HN 0.467 nan 8.230 nan 0.000 0.439 194 S N -1.095 114.608 115.700 0.005 0.000 2.672 194 S HA 0.649 5.119 4.470 0.001 0.000 0.291 194 S C 0.156 174.755 174.600 -0.002 0.000 1.145 194 S CA -0.392 57.810 58.200 0.004 0.000 1.013 194 S CB 1.429 64.637 63.200 0.014 0.000 1.017 194 S HN 0.582 nan 8.310 nan 0.000 0.487 195 G N 1.120 109.916 108.800 -0.007 0.000 2.645 195 G HA2 -0.206 3.755 3.960 0.001 0.000 0.239 195 G HA3 -0.206 3.755 3.960 0.001 0.000 0.239 195 G C 0.339 175.235 174.900 -0.006 0.000 1.331 195 G CA 0.002 45.095 45.100 -0.012 0.000 0.890 195 G HN 1.101 nan 8.290 nan 0.000 0.572 196 c N 0.896 119.492 118.600 -0.006 0.000 3.613 196 c HA 0.433 5.004 4.570 0.001 0.000 0.277 196 c C 0.907 174.988 174.090 -0.014 0.000 2.235 196 c CA -0.449 55.895 56.329 0.024 0.000 1.657 196 c CB -1.201 41.375 42.510 0.111 0.000 3.412 196 c HN 0.606 nan 8.230 nan 0.000 0.432 197 R N 1.238 121.668 120.500 -0.116 0.000 2.389 197 R HA 0.104 4.444 4.340 0.001 0.000 0.295 197 R C 0.974 177.059 176.300 -0.359 0.000 1.075 197 R CA 0.142 56.058 56.100 -0.306 0.000 1.005 197 R CB 0.791 30.774 30.300 -0.528 0.000 0.987 197 R HN 0.387 nan 8.270 nan 0.000 0.452 198 D N 1.996 122.245 120.400 -0.251 0.000 2.133 198 D HA -0.184 4.457 4.640 0.001 0.000 0.195 198 D C 0.660 176.921 176.300 -0.065 0.000 0.997 198 D CA 1.342 55.299 54.000 -0.072 0.000 0.840 198 D CB 0.166 41.012 40.800 0.078 0.000 0.947 198 D HN 0.586 nan 8.370 nan 0.000 0.452 199 H N -0.638 118.436 119.070 0.008 0.000 3.775 199 H HA 0.364 4.921 4.556 0.001 0.000 0.200 199 H C -0.311 174.981 175.328 -0.060 0.000 1.655 199 H CA -0.058 55.979 56.048 -0.019 0.000 1.359 199 H CB -0.979 28.779 29.762 -0.008 0.000 1.643 199 H HN -0.076 nan 8.280 nan 0.000 0.706 200 S N 0.966 116.602 115.700 -0.107 0.000 2.579 200 S HA 0.217 4.688 4.470 0.001 0.000 0.272 200 S C -0.787 173.749 174.600 -0.107 0.000 1.141 200 S CA -0.790 57.326 58.200 -0.140 0.000 0.843 200 S CB 1.255 64.396 63.200 -0.099 0.000 1.122 200 S HN 0.568 nan 8.310 nan 0.000 0.468 201 H N 1.838 120.937 119.070 0.048 0.000 2.815 201 H HA 0.445 5.001 4.556 0.001 0.000 0.350 201 H C 0.510 175.896 175.328 0.096 0.000 1.080 201 H CA 0.668 56.757 56.048 0.068 0.000 1.433 201 H CB 0.810 30.619 29.762 0.079 0.000 1.432 201 H HN 0.697 nan 8.280 nan 0.000 0.592 202 S N 2.585 118.433 115.700 0.247 0.000 2.579 202 S HA 0.429 4.900 4.470 0.001 0.000 0.272 202 S C -1.016 173.744 174.600 0.266 0.000 1.141 202 S CA -1.034 57.307 58.200 0.236 0.000 0.843 202 S CB 2.586 65.862 63.200 0.126 0.000 1.122 202 S HN 0.714 nan 8.310 nan 0.000 0.468 203 H N 0.200 119.304 119.070 0.056 0.000 2.569 203 H HA 0.522 5.079 4.556 0.001 0.000 0.357 203 H C -0.964 174.402 175.328 0.064 0.000 1.153 203 H CA -0.703 55.374 56.048 0.050 0.000 1.193 203 H CB 2.037 31.831 29.762 0.054 0.000 1.602 203 H HN 0.591 nan 8.280 nan 0.000 0.523 204 Q N 2.072 121.948 119.800 0.127 0.000 2.307 204 Q HA 0.164 4.504 4.340 0.001 0.000 0.262 204 Q C -1.700 174.350 176.000 0.083 0.000 0.961 204 Q CA -0.729 55.124 55.803 0.082 0.000 0.882 204 Q CB 0.717 29.443 28.738 -0.021 0.000 1.264 204 Q HN 0.511 nan 8.270 nan 0.000 0.446 205 Y N 4.896 125.197 120.300 0.002 0.000 2.328 205 Y HA 0.593 5.143 4.550 0.001 0.000 0.337 205 Y C -1.837 173.970 175.900 -0.155 0.000 1.008 205 Y CA -1.103 56.953 58.100 -0.073 0.000 1.129 205 Y CB 0.808 39.209 38.460 -0.099 0.000 1.185 205 Y HN 0.656 nan 8.280 nan 0.000 0.476 206 L N 6.208 126.979 121.223 -0.752 0.000 2.386 206 L HA 0.939 5.279 4.340 0.001 0.000 0.271 206 L C -1.431 175.030 176.870 -0.681 0.000 0.993 206 L CA -0.663 53.817 54.840 -0.599 0.000 0.819 206 L CB 1.547 43.381 42.059 -0.375 0.000 1.294 206 L HN 0.773 nan 8.230 nan 0.000 0.414 207 A N 4.175 126.757 122.820 -0.396 0.000 2.498 207 A HA 0.809 5.130 4.320 0.001 0.000 0.298 207 A C -2.112 175.439 177.584 -0.055 0.000 1.075 207 A CA -0.526 51.400 52.037 -0.186 0.000 0.714 207 A CB 1.644 20.655 19.000 0.018 0.000 1.299 207 A HN 0.754 nan 8.150 nan 0.000 0.407 208 L N 1.243 122.386 121.223 -0.132 0.000 2.356 208 L HA 0.912 5.252 4.340 0.001 0.000 0.277 208 L C 0.103 176.744 176.870 -0.381 0.000 0.996 208 L CA 0.311 54.987 54.840 -0.273 0.000 0.822 208 L CB 1.460 43.298 42.059 -0.367 0.000 1.256 208 L HN 1.236 nan 8.230 nan 0.000 0.413 209 G N 3.272 111.579 108.800 -0.821 0.000 2.649 209 G HA2 0.661 4.621 3.960 0.001 0.000 0.290 209 G HA3 0.661 4.621 3.960 0.001 0.000 0.290 209 G C -1.719 172.485 174.900 -1.160 0.000 1.426 209 G CA -0.037 44.463 45.100 -1.001 0.000 0.794 209 G HN 1.083 nan 8.290 nan 0.000 0.483 210 V N -2.003 117.581 119.914 -0.550 0.000 3.040 210 V HA 0.790 4.911 4.120 0.001 0.000 0.312 210 V C -0.379 175.535 176.094 -0.300 0.000 1.115 210 V CA -1.242 60.935 62.300 -0.205 0.000 0.998 210 V CB 1.756 33.497 31.823 -0.137 0.000 1.042 210 V HN 0.732 nan 8.190 nan 0.000 0.433 211 L N 3.323 124.208 121.223 -0.564 0.000 2.313 211 L HA 0.573 4.914 4.340 0.001 0.000 0.282 211 L C 0.553 176.720 176.870 -1.171 0.000 1.092 211 L CA 0.036 54.020 54.840 -1.425 0.000 0.831 211 L CB 0.563 41.105 42.059 -2.528 0.000 1.159 211 L HN 0.736 nan 8.230 nan 0.000 0.442 212 R N 1.418 121.368 120.500 -0.917 0.000 2.939 212 R HA 0.734 5.074 4.340 0.001 0.000 0.254 212 R C -0.789 175.388 176.300 -0.204 0.000 1.123 212 R CA -0.822 54.971 56.100 -0.512 0.000 1.020 212 R CB 2.231 31.999 30.300 -0.885 0.000 1.206 212 R HN 0.563 nan 8.270 nan 0.000 0.491 213 T N -1.951 112.657 114.554 0.091 0.000 2.900 213 T HA 0.364 4.714 4.350 0.001 0.000 0.295 213 T C 0.314 175.253 174.700 0.397 0.000 1.044 213 T CA -0.908 61.346 62.100 0.256 0.000 0.995 213 T CB 1.775 70.706 68.868 0.105 0.000 1.072 213 T HN 0.670 nan 8.240 nan 0.000 0.473 214 T N -0.318 114.482 114.554 0.410 0.000 2.793 214 T HA 0.588 4.938 4.350 0.001 0.000 0.299 214 T C 1.881 176.669 174.700 0.146 0.000 1.038 214 T CA -0.288 61.970 62.100 0.264 0.000 0.948 214 T CB 0.076 69.018 68.868 0.124 0.000 1.231 214 T HN 0.898 nan 8.240 nan 0.000 0.538 215 A N 0.350 123.225 122.820 0.091 0.000 2.015 215 A HA 0.043 4.363 4.320 0.001 0.000 0.219 215 A C 2.333 179.946 177.584 0.049 0.000 1.163 215 A CA 1.677 53.750 52.037 0.060 0.000 0.646 215 A CB -1.489 17.536 19.000 0.042 0.000 0.806 215 A HN 1.044 nan 8.150 nan 0.000 0.448 216 T N -4.726 109.860 114.554 0.052 0.000 3.144 216 T HA 0.412 4.763 4.350 0.001 0.000 0.249 216 T C 1.331 176.061 174.700 0.050 0.000 1.089 216 T CA 1.012 63.138 62.100 0.043 0.000 0.989 216 T CB 0.062 68.953 68.868 0.038 0.000 0.992 216 T HN 1.607 nan 8.240 nan 0.000 0.540 217 G N 1.883 110.719 108.800 0.061 0.000 2.176 217 G HA2 -0.301 3.660 3.960 0.001 0.000 0.253 217 G HA3 -0.301 3.660 3.960 0.001 0.000 0.253 217 G C 0.184 175.128 174.900 0.074 0.000 0.979 217 G CA -0.001 45.127 45.100 0.047 0.000 0.641 217 G HN 0.823 nan 8.290 nan 0.000 0.530 218 R N 0.823 121.392 120.500 0.114 0.000 2.458 218 R HA 0.337 4.678 4.340 0.001 0.000 0.303 218 R C 0.539 176.994 176.300 0.259 0.000 1.013 218 R CA -0.182 56.007 56.100 0.148 0.000 1.026 218 R CB -0.104 30.274 30.300 0.131 0.000 0.948 218 R HN 0.361 nan 8.270 nan 0.000 0.417 219 I N 6.769 127.455 120.570 0.193 0.000 2.496 219 I HA 0.182 4.353 4.170 0.001 0.000 0.285 219 I C -0.184 176.158 176.117 0.376 0.000 1.080 219 I CA -0.106 61.346 61.300 0.252 0.000 1.404 219 I CB 0.405 38.482 38.000 0.128 0.000 1.403 219 I HN 0.511 nan 8.210 nan 0.000 0.539 220 F N 4.553 124.584 119.950 0.135 0.000 2.628 220 F HA 0.551 5.079 4.527 0.001 0.000 0.309 220 F C -1.625 174.244 175.800 0.116 0.000 1.108 220 F CA -1.417 56.690 58.000 0.178 0.000 0.971 220 F CB 0.674 39.754 39.000 0.134 0.000 1.279 220 F HN 0.036 nan 8.300 nan 0.000 0.441 221 F N 2.181 122.085 119.950 -0.076 0.000 2.438 221 F HA 0.451 4.978 4.527 0.001 0.000 0.360 221 F C 0.761 176.604 175.800 0.072 0.000 1.118 221 F CA -0.456 57.404 58.000 -0.232 0.000 1.164 221 F CB 1.136 39.614 39.000 -0.870 0.000 1.131 221 F HN 0.654 nan 8.300 nan 0.000 0.527 222 S N 2.728 118.469 115.700 0.069 0.000 2.457 222 S HA 0.401 4.871 4.470 0.001 0.000 0.289 222 S C -0.065 174.605 174.600 0.116 0.000 1.163 222 S CA -0.520 57.764 58.200 0.140 0.000 1.078 222 S CB 0.342 63.532 63.200 -0.016 0.000 0.987 222 S HN 0.567 nan 8.310 nan 0.000 0.482 223 T N 6.806 121.473 114.554 0.187 0.000 2.749 223 T HA 0.291 4.641 4.350 0.001 0.000 0.295 223 T C 1.397 176.118 174.700 0.035 0.000 0.936 223 T CA -0.307 61.867 62.100 0.122 0.000 1.060 223 T CB 0.681 69.680 68.868 0.219 0.000 0.904 223 T HN 0.597 nan 8.240 nan 0.000 0.500 224 L N 2.502 123.690 121.223 -0.057 0.000 2.145 224 L HA 0.254 4.595 4.340 0.001 0.000 0.201 224 L C 1.161 178.010 176.870 -0.035 0.000 1.075 224 L CA 0.733 55.544 54.840 -0.049 0.000 0.773 224 L CB 0.057 42.061 42.059 -0.092 0.000 0.936 224 L HN 0.372 nan 8.230 nan 0.000 0.451 225 R N -0.361 120.097 120.500 -0.070 0.000 2.707 225 R HA 0.556 4.896 4.340 0.001 0.000 0.272 225 R C -1.075 175.186 176.300 -0.065 0.000 1.011 225 R CA -0.378 55.687 56.100 -0.059 0.000 0.893 225 R CB 2.043 32.287 30.300 -0.094 0.000 1.233 225 R HN 0.097 nan 8.270 nan 0.000 0.464 226 S N 0.319 115.988 115.700 -0.053 0.000 2.550 226 S HA 0.757 5.227 4.470 0.001 0.000 0.270 226 S C -1.152 173.386 174.600 -0.103 0.000 1.145 226 S CA -0.783 57.354 58.200 -0.105 0.000 0.852 226 S CB 1.868 65.088 63.200 0.034 0.000 1.119 226 S HN 0.465 nan 8.310 nan 0.000 0.465 227 I N 1.036 121.481 120.570 -0.209 0.000 2.752 227 I HA 0.722 4.893 4.170 0.001 0.000 0.295 227 I C -1.122 174.906 176.117 -0.149 0.000 1.219 227 I CA -0.010 61.197 61.300 -0.155 0.000 1.030 227 I CB 2.341 40.212 38.000 -0.215 0.000 1.259 227 I HN 0.857 nan 8.210 nan 0.000 0.423 228 S N 7.256 122.946 115.700 -0.017 0.000 2.520 228 S HA 0.542 5.012 4.470 0.001 0.000 0.324 228 S C -0.486 174.117 174.600 0.005 0.000 1.069 228 S CA -0.654 57.592 58.200 0.078 0.000 1.121 228 S CB 0.184 63.496 63.200 0.186 0.000 0.971 228 S HN 0.555 nan 8.310 nan 0.000 0.463 229 L N 5.334 126.514 121.223 -0.073 0.000 2.451 229 L HA 0.187 4.527 4.340 0.001 0.000 0.272 229 L C 0.471 177.271 176.870 -0.117 0.000 1.258 229 L CA -0.121 54.642 54.840 -0.129 0.000 1.132 229 L CB -0.192 41.746 42.059 -0.202 0.000 1.361 229 L HN 0.664 nan 8.230 nan 0.000 0.438 230 D N 0.832 121.192 120.400 -0.067 0.000 2.323 230 D HA -0.034 4.607 4.640 0.001 0.000 0.239 230 D C 0.651 176.796 176.300 -0.259 0.000 1.129 230 D CA 0.130 54.025 54.000 -0.175 0.000 0.865 230 D CB 0.100 40.984 40.800 0.141 0.000 0.913 230 D HN 0.601 nan 8.370 nan 0.000 0.517 231 D N 0.157 120.436 120.400 -0.202 0.000 2.348 231 D HA -0.057 4.584 4.640 0.001 0.000 0.272 231 D C 1.493 177.691 176.300 -0.170 0.000 1.237 231 D CA -0.064 53.854 54.000 -0.137 0.000 1.042 231 D CB -0.078 40.680 40.800 -0.071 0.000 1.117 231 D HN -0.054 nan 8.370 nan 0.000 0.548 232 T N -4.616 109.880 114.554 -0.096 0.000 3.022 232 T HA 0.026 4.376 4.350 0.001 0.000 0.250 232 T C 0.616 175.296 174.700 -0.034 0.000 1.060 232 T CA -0.395 61.661 62.100 -0.074 0.000 1.013 232 T CB -0.146 68.694 68.868 -0.047 0.000 0.982 232 T HN 0.270 nan 8.240 nan 0.000 0.508 233 Q N 2.644 122.424 119.800 -0.033 0.000 2.330 233 Q HA 0.158 4.498 4.340 0.001 0.000 0.279 233 Q C -0.682 175.318 176.000 0.001 0.000 1.024 233 Q CA 0.301 56.099 55.803 -0.008 0.000 0.900 233 Q CB 0.023 28.758 28.738 -0.005 0.000 1.221 233 Q HN 0.459 nan 8.270 nan 0.000 0.396 234 N N 2.314 121.029 118.700 0.025 0.000 3.245 234 N HA 0.081 4.821 4.740 0.001 0.000 0.296 234 N C -0.593 174.938 175.510 0.036 0.000 1.254 234 N CA -0.107 52.969 53.050 0.043 0.000 1.190 234 N CB 0.327 38.850 38.487 0.060 0.000 1.460 234 N HN 0.112 nan 8.380 nan 0.000 0.538 235 R N 1.814 122.327 120.500 0.021 0.000 2.491 235 R HA 0.222 4.563 4.340 0.001 0.000 0.283 235 R C 0.241 176.559 176.300 0.029 0.000 1.072 235 R CA 0.110 56.221 56.100 0.018 0.000 1.048 235 R CB 0.425 30.725 30.300 0.000 0.000 0.983 235 R HN 0.448 nan 8.270 nan 0.000 0.450 236 K N -0.654 119.769 120.400 0.038 0.000 2.575 236 K HA 0.247 4.567 4.320 0.001 0.000 0.279 236 K C -0.384 176.246 176.600 0.051 0.000 0.969 236 K CA -0.889 55.422 56.287 0.039 0.000 0.868 236 K CB 1.688 34.216 32.500 0.047 0.000 1.457 236 K HN 0.359 nan 8.250 nan 0.000 0.426 237 S N -0.381 115.337 115.700 0.030 0.000 3.521 237 S HA -0.171 4.299 4.470 0.001 0.000 0.328 237 S C -0.025 174.599 174.600 0.040 0.000 1.165 237 S CA 0.689 58.926 58.200 0.062 0.000 0.941 237 S CB -1.868 61.406 63.200 0.123 0.000 0.951 237 S HN 0.626 nan 8.310 nan 0.000 0.539 238 c N 2.149 120.740 118.600 -0.015 0.000 2.676 238 c HA 0.576 5.147 4.570 0.001 0.000 0.416 238 c C 1.156 175.210 174.090 -0.060 0.000 1.299 238 c CA -0.323 55.973 56.329 -0.055 0.000 2.048 238 c CB 0.721 43.194 42.510 -0.062 0.000 2.713 238 c HN 0.675 nan 8.230 nan 0.000 0.624 239 S N 0.468 116.111 115.700 -0.095 0.000 2.600 239 S HA 0.790 5.261 4.470 0.001 0.000 0.300 239 S C -0.747 173.872 174.600 0.032 0.000 1.087 239 S CA -0.541 57.657 58.200 -0.002 0.000 0.965 239 S CB 1.889 65.138 63.200 0.081 0.000 1.089 239 S HN 0.696 nan 8.310 nan 0.000 0.496 240 V N 1.091 121.136 119.914 0.220 0.000 3.007 240 V HA 0.890 5.011 4.120 0.001 0.000 0.311 240 V C -1.110 175.208 176.094 0.374 0.000 1.120 240 V CA -0.251 62.214 62.300 0.274 0.000 0.980 240 V CB 2.405 34.286 31.823 0.098 0.000 1.033 240 V HN 0.848 nan 8.190 nan 0.000 0.429 241 S N 3.393 119.294 115.700 0.335 0.000 2.546 241 S HA 0.805 5.275 4.470 0.001 0.000 0.272 241 S C -0.579 174.077 174.600 0.094 0.000 1.140 241 S CA 0.074 58.383 58.200 0.183 0.000 0.920 241 S CB 1.626 64.869 63.200 0.071 0.000 1.083 241 S HN 1.673 nan 8.310 nan 0.000 0.476 242 A N 3.456 126.270 122.820 -0.009 0.000 2.347 242 A HA 0.614 4.934 4.320 0.001 0.000 0.287 242 A C 0.588 178.132 177.584 -0.068 0.000 1.199 242 A CA -0.007 51.950 52.037 -0.132 0.000 0.851 242 A CB -0.488 18.246 19.000 -0.444 0.000 1.118 242 A HN 1.022 nan 8.150 nan 0.000 0.525 243 T N 0.236 114.794 114.554 0.006 0.000 2.926 243 T HA 0.626 4.976 4.350 0.001 0.000 0.289 243 T C -2.396 172.229 174.700 -0.126 0.000 1.054 243 T CA -1.877 60.094 62.100 -0.215 0.000 1.015 243 T CB 1.634 70.435 68.868 -0.111 0.000 1.167 243 T HN 0.140 nan 8.240 nan 0.000 0.526 244 P HA 0.049 nan 4.420 nan 0.000 0.222 244 P C 1.057 178.376 177.300 0.032 0.000 1.147 244 P CA 0.410 63.426 63.100 -0.139 0.000 0.790 244 P CB 0.019 31.554 31.700 -0.275 0.000 0.780 245 L N -2.677 118.541 121.223 -0.008 0.000 2.558 245 L HA 0.298 4.639 4.340 0.001 0.000 0.225 245 L C 1.510 178.402 176.870 0.038 0.000 1.128 245 L CA 1.034 55.906 54.840 0.055 0.000 0.868 245 L CB -1.003 41.069 42.059 0.023 0.000 1.006 245 L HN 0.076 nan 8.230 nan 0.000 0.454 246 G N -2.284 106.479 108.800 -0.062 0.000 2.130 246 G HA2 -0.139 3.822 3.960 0.001 0.000 0.151 246 G HA3 -0.139 3.822 3.960 0.001 0.000 0.151 246 G C -1.076 173.770 174.900 -0.089 0.000 1.173 246 G CA -0.189 44.702 45.100 -0.348 0.000 1.278 246 G HN -0.061 nan 8.290 nan 0.000 0.479 247 c N 1.898 120.451 118.600 -0.078 0.000 2.321 247 c HA 0.654 5.224 4.570 0.001 0.000 0.323 247 c C -0.783 173.371 174.090 0.107 0.000 1.191 247 c CA -0.831 55.509 56.329 0.019 0.000 1.455 247 c CB -0.020 42.472 42.510 -0.029 0.000 2.083 247 c HN 0.538 nan 8.230 nan 0.000 0.442 248 D N 3.084 123.607 120.400 0.205 0.000 2.312 248 D HA 0.437 5.077 4.640 0.001 0.000 0.252 248 D C -0.092 176.477 176.300 0.450 0.000 1.150 248 D CA 0.440 54.663 54.000 0.372 0.000 0.870 248 D CB 0.822 41.936 40.800 0.523 0.000 1.153 248 D HN 0.555 nan 8.370 nan 0.000 0.457 249 M N 3.273 123.070 119.600 0.328 0.000 2.393 249 M HA 0.474 4.955 4.480 0.001 0.000 0.316 249 M C -1.931 174.333 176.300 -0.060 0.000 1.087 249 M CA -1.090 54.281 55.300 0.119 0.000 0.937 249 M CB 1.427 34.089 32.600 0.103 0.000 1.668 249 M HN 0.242 nan 8.290 nan 0.000 0.438 250 L N 5.716 126.641 121.223 -0.497 0.000 2.325 250 L HA 0.664 5.004 4.340 0.001 0.000 0.281 250 L C -1.706 174.993 176.870 -0.285 0.000 1.004 250 L CA 0.073 54.582 54.840 -0.551 0.000 0.823 250 L CB 1.253 42.592 42.059 -1.200 0.000 1.236 250 L HN 0.927 nan 8.230 nan 0.000 0.415 251 c N 1.513 120.027 118.600 -0.145 0.000 2.913 251 c HA 0.811 5.382 4.570 0.001 0.000 0.322 251 c C 0.079 174.125 174.090 -0.074 0.000 1.292 251 c CA -0.627 55.655 56.329 -0.078 0.000 1.649 251 c CB 2.309 44.800 42.510 -0.032 0.000 2.139 251 c HN 0.838 nan 8.230 nan 0.000 0.475 252 S N 0.377 116.061 115.700 -0.027 0.000 2.532 252 S HA 0.586 5.057 4.470 0.001 0.000 0.301 252 S C -1.054 173.544 174.600 -0.004 0.000 1.083 252 S CA -0.563 57.608 58.200 -0.049 0.000 1.025 252 S CB 0.934 64.151 63.200 0.029 0.000 1.056 252 S HN 0.599 nan 8.310 nan 0.000 0.494 253 K N 2.023 122.402 120.400 -0.034 0.000 2.413 253 K HA 0.711 5.031 4.320 0.001 0.000 0.257 253 K C -1.404 175.196 176.600 -0.001 0.000 0.946 253 K CA -0.711 55.573 56.287 -0.004 0.000 0.823 253 K CB 1.708 34.201 32.500 -0.013 0.000 1.109 253 K HN 0.440 nan 8.250 nan 0.000 0.427 254 V N -1.114 118.822 119.914 0.037 0.000 3.000 254 V HA 0.328 4.449 4.120 0.001 0.000 0.300 254 V C 0.318 176.447 176.094 0.057 0.000 1.251 254 V CA -1.007 61.320 62.300 0.045 0.000 0.972 254 V CB 1.413 33.286 31.823 0.083 0.000 1.065 254 V HN 0.862 nan 8.190 nan 0.000 0.431 255 T N -1.477 113.106 114.554 0.049 0.000 3.054 255 T HA 0.316 4.666 4.350 0.001 0.000 0.255 255 T C 0.303 175.034 174.700 0.052 0.000 1.035 255 T CA 0.541 62.671 62.100 0.050 0.000 0.941 255 T CB -0.142 68.754 68.868 0.047 0.000 1.026 255 T HN 0.992 nan 8.240 nan 0.000 0.533 256 E N 1.198 121.436 120.200 0.062 0.000 2.285 256 E HA 0.526 4.876 4.350 0.001 0.000 0.254 256 E C -0.920 175.737 176.600 0.095 0.000 1.011 256 E CA -1.016 55.426 56.400 0.069 0.000 0.873 256 E CB 0.518 30.257 29.700 0.065 0.000 1.229 256 E HN -0.031 nan 8.360 nan 0.000 0.422 257 T N 0.272 114.883 114.554 0.096 0.000 2.860 257 T HA -0.041 4.310 4.350 0.001 0.000 0.299 257 T C 0.925 175.735 174.700 0.182 0.000 1.045 257 T CA -0.215 61.954 62.100 0.115 0.000 1.071 257 T CB 1.159 70.076 68.868 0.083 0.000 0.985 257 T HN 0.687 nan 8.240 nan 0.000 0.537 258 E N 0.684 121.010 120.200 0.210 0.000 2.028 258 E HA -0.160 4.191 4.350 0.001 0.000 0.191 258 E C 1.599 178.489 176.600 0.484 0.000 0.988 258 E CA 1.037 57.636 56.400 0.331 0.000 0.799 258 E CB 0.022 29.881 29.700 0.266 0.000 0.755 258 E HN 0.621 nan 8.360 nan 0.000 0.447 259 E N 0.276 120.681 120.200 0.342 0.000 2.333 259 E HA -0.190 4.160 4.350 0.001 0.000 0.198 259 E C 1.553 178.331 176.600 0.297 0.000 1.007 259 E CA 1.108 57.701 56.400 0.322 0.000 0.845 259 E CB 0.059 29.823 29.700 0.108 0.000 0.766 259 E HN 0.248 nan 8.360 nan 0.000 0.507 260 E N 0.386 120.728 120.200 0.237 0.000 2.190 260 E HA -0.124 4.226 4.350 0.001 0.000 0.191 260 E C 1.489 178.200 176.600 0.186 0.000 0.978 260 E CA 0.923 57.427 56.400 0.172 0.000 0.839 260 E CB -0.095 29.674 29.700 0.115 0.000 0.787 260 E HN 0.117 nan 8.360 nan 0.000 0.473 261 D N -0.741 119.800 120.400 0.234 0.000 2.144 261 D HA -0.155 4.486 4.640 0.001 0.000 0.200 261 D C 0.977 177.319 176.300 0.070 0.000 0.978 261 D CA 0.890 54.966 54.000 0.126 0.000 0.833 261 D CB 0.005 40.882 40.800 0.129 0.000 0.961 261 D HN 0.305 nan 8.370 nan 0.000 0.470 262 Y N 0.577 120.953 120.300 0.126 0.000 2.561 262 Y HA 0.052 4.603 4.550 0.001 0.000 0.291 262 Y C 2.103 178.069 175.900 0.109 0.000 1.141 262 Y CA 0.502 58.665 58.100 0.105 0.000 1.303 262 Y CB -0.304 38.252 38.460 0.161 0.000 1.015 262 Y HN 0.059 nan 8.280 nan 0.000 0.547 263 N N 0.046 118.894 118.700 0.247 0.000 2.325 263 N HA -0.024 4.716 4.740 0.001 0.000 0.182 263 N C 0.252 175.822 175.510 0.099 0.000 1.088 263 N CA 0.246 53.392 53.050 0.160 0.000 0.879 263 N CB 0.288 38.862 38.487 0.145 0.000 0.983 263 N HN 0.250 nan 8.380 nan 0.000 0.471 264 S N -0.486 115.262 115.700 0.080 0.000 2.617 264 S HA 0.462 4.933 4.470 0.001 0.000 0.269 264 S C 1.091 175.708 174.600 0.030 0.000 1.292 264 S CA -0.394 57.832 58.200 0.043 0.000 1.010 264 S CB 1.790 65.005 63.200 0.024 0.000 0.944 264 S HN 0.191 nan 8.310 nan 0.000 0.536 265 A N 1.540 124.374 122.820 0.023 0.000 1.975 265 A HA 0.315 4.635 4.320 0.001 0.000 0.215 265 A C 1.128 178.721 177.584 0.013 0.000 1.170 265 A CA 0.763 52.812 52.037 0.020 0.000 0.656 265 A CB -0.967 18.045 19.000 0.020 0.000 0.821 265 A HN 1.376 nan 8.150 nan 0.000 0.449 266 V N -2.502 117.414 119.914 0.003 0.000 2.743 266 V HA 0.503 4.624 4.120 0.001 0.000 0.301 266 V C -2.611 173.466 176.094 -0.029 0.000 1.057 266 V CA -2.639 59.660 62.300 -0.003 0.000 1.006 266 V CB 1.070 32.888 31.823 -0.008 0.000 1.024 266 V HN 0.201 nan 8.190 nan 0.000 0.473 267 P HA 0.183 nan 4.420 nan 0.000 0.272 267 P C -0.182 177.007 177.300 -0.185 0.000 1.240 267 P CA 0.012 63.068 63.100 -0.075 0.000 0.791 267 P CB 0.316 32.028 31.700 0.020 0.000 0.978 268 T N 1.678 116.016 114.554 -0.359 0.000 2.869 268 T HA 0.201 4.551 4.350 0.001 0.000 0.295 268 T C 0.437 174.919 174.700 -0.362 0.000 0.987 268 T CA -0.314 61.536 62.100 -0.416 0.000 1.109 268 T CB 0.104 68.529 68.868 -0.739 0.000 0.932 268 T HN 0.250 nan 8.240 nan 0.000 0.518 269 L N 3.781 124.867 121.223 -0.229 0.000 2.456 269 L HA 0.432 4.772 4.340 0.001 0.000 0.272 269 L C -0.355 176.394 176.870 -0.202 0.000 1.189 269 L CA 0.694 55.435 54.840 -0.166 0.000 0.846 269 L CB -0.130 41.874 42.059 -0.091 0.000 1.111 269 L HN 0.671 nan 8.230 nan 0.000 0.475 270 M N 4.010 123.512 119.600 -0.163 0.000 2.550 270 M HA 0.741 5.222 4.480 0.001 0.000 0.292 270 M C -0.974 175.289 176.300 -0.063 0.000 1.221 270 M CA -0.632 54.578 55.300 -0.151 0.000 0.873 270 M CB 2.321 34.789 32.600 -0.220 0.000 1.727 270 M HN 0.727 nan 8.290 nan 0.000 0.459 271 A N 0.604 123.400 122.820 -0.040 0.000 2.498 271 A HA 0.644 4.964 4.320 0.001 0.000 0.298 271 A C -1.924 175.696 177.584 0.059 0.000 1.075 271 A CA -0.556 51.489 52.037 0.012 0.000 0.714 271 A CB 1.404 20.413 19.000 0.014 0.000 1.299 271 A HN 0.971 nan 8.150 nan 0.000 0.407 272 H N 1.002 120.051 119.070 -0.034 0.000 2.587 272 H HA 0.583 5.139 4.556 0.001 0.000 0.325 272 H C -0.023 175.293 175.328 -0.021 0.000 1.012 272 H CA -0.199 55.836 56.048 -0.021 0.000 1.213 272 H CB 1.135 30.907 29.762 0.017 0.000 1.431 272 H HN 0.891 nan 8.280 nan 0.000 0.492 273 G N 3.574 112.345 108.800 -0.048 0.000 2.644 273 G HA2 0.492 4.452 3.960 0.001 0.000 0.307 273 G HA3 0.492 4.452 3.960 0.001 0.000 0.307 273 G C -1.336 173.446 174.900 -0.198 0.000 1.250 273 G CA -0.980 43.990 45.100 -0.216 0.000 0.996 273 G HN 0.668 nan 8.290 nan 0.000 0.489 274 R N -0.059 120.221 120.500 -0.365 0.000 2.536 274 R HA 0.366 4.706 4.340 0.001 0.000 0.269 274 R C -2.137 174.136 176.300 -0.046 0.000 1.113 274 R CA -0.765 55.264 56.100 -0.118 0.000 0.948 274 R CB 1.758 31.976 30.300 -0.137 0.000 1.237 274 R HN 0.474 nan 8.270 nan 0.000 0.441 275 L N 4.239 125.538 121.223 0.126 0.000 2.262 275 L HA 0.608 4.949 4.340 0.001 0.000 0.288 275 L C -0.019 176.816 176.870 -0.059 0.000 1.035 275 L CA 0.149 55.051 54.840 0.102 0.000 0.820 275 L CB 1.355 43.438 42.059 0.040 0.000 1.204 275 L HN 0.756 nan 8.230 nan 0.000 0.424 276 G N 3.023 111.791 108.800 -0.054 0.000 2.580 276 G HA2 0.182 4.142 3.960 0.001 0.000 0.278 276 G HA3 0.182 4.142 3.960 0.001 0.000 0.278 276 G C 0.352 175.182 174.900 -0.117 0.000 1.212 276 G CA -0.394 44.667 45.100 -0.065 0.000 0.939 276 G HN 0.634 nan 8.290 nan 0.000 0.513 277 F N 0.000 119.874 119.950 -0.126 0.000 2.365 277 F HA -0.027 4.500 4.527 0.001 0.000 0.300 277 F C 2.350 178.090 175.800 -0.100 0.000 1.090 277 F CA 1.482 59.391 58.000 -0.153 0.000 1.408 277 F CB 0.209 39.096 39.000 -0.188 0.000 1.060 277 F HN 0.456 nan 8.300 nan 0.000 0.534 278 D N -1.186 119.274 120.400 0.100 0.000 2.336 278 D HA 0.105 4.746 4.640 0.001 0.000 0.229 278 D C 1.959 178.268 176.300 0.014 0.000 1.061 278 D CA 0.848 54.877 54.000 0.049 0.000 0.875 278 D CB -0.540 40.286 40.800 0.044 0.000 0.904 278 D HN 0.304 nan 8.370 nan 0.000 0.525 279 G N -0.281 108.514 108.800 -0.009 0.000 2.245 279 G HA2 -0.358 3.603 3.960 0.001 0.000 0.264 279 G HA3 -0.358 3.603 3.960 0.001 0.000 0.264 279 G C 0.238 175.118 174.900 -0.033 0.000 0.985 279 G CA 0.235 45.319 45.100 -0.027 0.000 0.625 279 G HN 0.501 nan 8.290 nan 0.000 0.536 280 Q N -0.540 119.236 119.800 -0.040 0.000 2.352 280 Q HA 0.526 4.867 4.340 0.001 0.000 0.260 280 Q C -0.784 175.116 176.000 -0.166 0.000 0.976 280 Q CA -0.469 55.266 55.803 -0.113 0.000 0.881 280 Q CB 0.805 29.486 28.738 -0.095 0.000 1.235 280 Q HN 0.402 nan 8.270 nan 0.000 0.419 281 Y N 3.015 123.060 120.300 -0.425 0.000 2.350 281 Y HA 0.314 4.865 4.550 0.001 0.000 0.338 281 Y C -1.131 174.421 175.900 -0.581 0.000 0.961 281 Y CA -0.634 57.237 58.100 -0.381 0.000 1.100 281 Y CB 1.004 39.333 38.460 -0.219 0.000 1.179 281 Y HN 0.600 nan 8.280 nan 0.000 0.454 282 H N 4.470 123.038 119.070 -0.836 0.000 2.637 282 H HA 0.440 4.997 4.556 0.001 0.000 0.363 282 H C -1.219 173.589 175.328 -0.865 0.000 1.131 282 H CA -0.880 54.790 56.048 -0.630 0.000 1.183 282 H CB 2.485 32.038 29.762 -0.348 0.000 1.637 282 H HN 0.782 nan 8.280 nan 0.000 0.531 283 E N 1.529 121.504 120.200 -0.375 0.000 2.383 283 E HA 0.426 4.776 4.350 0.001 0.000 0.275 283 E C -1.474 175.053 176.600 -0.123 0.000 0.918 283 E CA -0.805 55.432 56.400 -0.272 0.000 0.764 283 E CB 2.887 32.517 29.700 -0.116 0.000 1.252 283 E HN 0.498 nan 8.360 nan 0.000 0.449 284 K N 2.756 123.105 120.400 -0.086 0.000 2.581 284 K HA 0.230 4.550 4.320 0.001 0.000 0.249 284 K C -1.573 175.026 176.600 -0.001 0.000 0.966 284 K CA -0.717 55.546 56.287 -0.039 0.000 0.811 284 K CB 1.185 33.659 32.500 -0.044 0.000 1.223 284 K HN 0.434 nan 8.250 nan 0.000 0.438 285 D N 3.827 124.226 120.400 -0.002 0.000 2.424 285 D HA 0.110 4.750 4.640 0.001 0.000 0.244 285 D C 0.273 176.578 176.300 0.009 0.000 1.134 285 D CA 0.175 54.176 54.000 0.002 0.000 0.881 285 D CB 0.812 41.609 40.800 -0.006 0.000 1.191 285 D HN 0.398 nan 8.370 nan 0.000 0.445 286 L N 1.459 122.690 121.223 0.013 0.000 2.418 286 L HA 0.094 4.434 4.340 0.001 0.000 0.265 286 L C 0.963 177.843 176.870 0.017 0.000 1.143 286 L CA -0.496 54.359 54.840 0.024 0.000 0.809 286 L CB 0.525 42.611 42.059 0.045 0.000 1.124 286 L HN 0.258 nan 8.230 nan 0.000 0.456 287 D N 1.106 121.516 120.400 0.017 0.000 2.688 287 D HA 0.060 4.700 4.640 0.001 0.000 0.228 287 D C 1.163 177.483 176.300 0.033 0.000 1.116 287 D CA -0.280 53.728 54.000 0.013 0.000 1.023 287 D CB 0.388 41.188 40.800 0.001 0.000 1.100 287 D HN 0.337 nan 8.370 nan 0.000 0.487 288 V N 0.320 120.266 119.914 0.055 0.000 2.688 288 V HA -0.202 3.919 4.120 0.001 0.000 0.256 288 V C 1.982 178.136 176.094 0.100 0.000 1.084 288 V CA 1.710 64.085 62.300 0.126 0.000 1.103 288 V CB -1.207 30.644 31.823 0.047 0.000 0.688 288 V HN 0.284 nan 8.190 nan 0.000 0.480 289 T N 1.861 116.443 114.554 0.047 0.000 2.720 289 T HA -0.178 4.172 4.350 0.001 0.000 0.268 289 T C 1.936 176.662 174.700 0.042 0.000 1.037 289 T CA 2.657 64.780 62.100 0.039 0.000 1.144 289 T CB -0.523 68.356 68.868 0.019 0.000 0.864 289 T HN 0.904 nan 8.240 nan 0.000 0.444 290 T N -0.424 114.144 114.554 0.023 0.000 3.039 290 T HA 0.209 4.559 4.350 0.001 0.000 0.250 290 T C 1.896 176.581 174.700 -0.025 0.000 1.052 290 T CA 0.030 62.133 62.100 0.004 0.000 1.125 290 T CB -0.428 68.434 68.868 -0.010 0.000 0.908 290 T HN 0.130 nan 8.240 nan 0.000 0.473 291 L N 0.104 121.299 121.223 -0.047 0.000 2.056 291 L HA 0.367 4.708 4.340 0.001 0.000 0.207 291 L C 0.643 177.284 176.870 -0.381 0.000 1.078 291 L CA 1.525 56.244 54.840 -0.201 0.000 0.749 291 L CB -0.458 41.489 42.059 -0.188 0.000 0.901 291 L HN 0.304 nan 8.230 nan 0.000 0.433 292 F N -0.390 119.518 119.950 -0.069 0.000 2.928 292 F HA 0.194 4.721 4.527 0.001 0.000 0.337 292 F C 1.586 177.479 175.800 0.155 0.000 1.259 292 F CA -0.226 57.745 58.000 -0.048 0.000 1.267 292 F CB -0.207 38.603 39.000 -0.317 0.000 0.986 292 F HN 0.179 nan 8.300 nan 0.000 0.507 293 E N -1.284 119.046 120.200 0.216 0.000 2.153 293 E HA -0.205 4.146 4.350 0.001 0.000 0.194 293 E C 0.453 177.158 176.600 0.174 0.000 0.988 293 E CA 1.634 58.127 56.400 0.155 0.000 0.811 293 E CB -0.155 29.591 29.700 0.077 0.000 0.746 293 E HN 0.204 nan 8.360 nan 0.000 0.466 294 D N -0.372 120.173 120.400 0.240 0.000 2.319 294 D HA 0.095 4.735 4.640 0.001 0.000 0.230 294 D C -1.063 175.209 176.300 -0.047 0.000 1.094 294 D CA 0.210 54.251 54.000 0.067 0.000 0.856 294 D CB -0.070 40.705 40.800 -0.041 0.000 0.915 294 D HN 0.229 nan 8.370 nan 0.000 0.517 295 W N -0.215 121.107 121.300 0.036 0.000 2.736 295 W HA 0.295 4.956 4.660 0.001 0.000 0.335 295 W C 1.268 177.742 176.519 -0.074 0.000 1.059 295 W CA -1.045 56.298 57.345 -0.002 0.000 1.226 295 W CB 1.006 30.494 29.460 0.046 0.000 1.416 295 W HN -0.313 nan 8.180 nan 0.000 0.505 296 V N -0.461 119.499 119.914 0.077 0.000 2.949 296 V HA 0.615 4.736 4.120 0.001 0.000 0.245 296 V C 0.513 176.494 176.094 -0.189 0.000 1.086 296 V CA 0.651 62.932 62.300 -0.030 0.000 1.097 296 V CB -0.536 31.280 31.823 -0.012 0.000 0.762 296 V HN 0.531 nan 8.190 nan 0.000 0.470 297 A N 2.176 124.803 122.820 -0.322 0.000 2.455 297 A HA 0.783 5.104 4.320 0.001 0.000 0.300 297 A C -1.109 176.125 177.584 -0.584 0.000 1.040 297 A CA -0.502 51.121 52.037 -0.690 0.000 0.697 297 A CB 1.169 19.270 19.000 -1.499 0.000 1.265 297 A HN 0.601 nan 8.150 nan 0.000 0.407 298 N N 1.231 119.361 118.700 -0.950 0.000 2.369 298 N HA 0.619 5.360 4.740 0.001 0.000 0.287 298 N C -1.918 172.842 175.510 -1.251 0.000 1.067 298 N CA -0.290 52.153 53.050 -1.011 0.000 0.888 298 N CB 1.518 39.138 38.487 -1.445 0.000 1.616 298 N HN 0.449 nan 8.380 nan 0.000 0.482 299 Y N -0.619 119.330 120.300 -0.585 0.000 2.562 299 Y HA 0.509 5.060 4.550 0.001 0.000 0.345 299 Y C -2.486 173.336 175.900 -0.129 0.000 1.045 299 Y CA -1.807 56.073 58.100 -0.365 0.000 1.028 299 Y CB 2.321 40.585 38.460 -0.327 0.000 1.297 299 Y HN 0.357 nan 8.280 nan 0.000 0.463 300 P HA 0.117 nan 4.420 nan 0.000 0.272 300 P C 0.630 178.141 177.300 0.352 0.000 1.223 300 P CA 0.133 63.325 63.100 0.153 0.000 0.784 300 P CB 0.827 32.530 31.700 0.005 0.000 0.923 301 G N 0.985 109.999 108.800 0.357 0.000 2.708 301 G HA2 -0.047 3.914 3.960 0.001 0.000 0.210 301 G HA3 -0.047 3.914 3.960 0.001 0.000 0.210 301 G C 0.812 175.890 174.900 0.297 0.000 1.141 301 G CA 0.418 45.728 45.100 0.350 0.000 0.788 301 G HN 0.443 nan 8.290 nan 0.000 0.531 302 V N -1.200 118.843 119.914 0.215 0.000 0.404 302 V HA -0.261 3.859 4.120 0.001 0.000 0.091 302 V C 2.076 178.192 176.094 0.037 0.000 2.708 302 V CA 1.622 63.968 62.300 0.076 0.000 3.794 302 V CB -1.722 30.128 31.823 0.046 0.000 1.058 302 V HN 0.809 nan 8.190 nan 0.000 1.110 303 G N -0.443 108.466 108.800 0.182 0.000 2.667 303 G HA2 0.478 4.439 3.960 0.001 0.000 0.250 303 G HA3 0.478 4.439 3.960 0.001 0.000 0.250 303 G C 0.522 175.621 174.900 0.332 0.000 1.212 303 G CA 0.332 45.611 45.100 0.299 0.000 0.874 303 G HN 1.261 nan 8.290 nan 0.000 0.561 304 G N -1.155 107.861 108.800 0.361 0.000 2.544 304 G HA2 0.517 4.477 3.960 0.001 0.000 0.242 304 G HA3 0.517 4.477 3.960 0.001 0.000 0.242 304 G C 0.464 175.589 174.900 0.375 0.000 1.247 304 G CA 0.335 45.644 45.100 0.349 0.000 0.840 304 G HN 0.819 nan 8.290 nan 0.000 0.578 305 G N -1.007 108.011 108.800 0.363 0.000 2.488 305 G HA2 0.500 4.460 3.960 0.001 0.000 0.318 305 G HA3 0.500 4.460 3.960 0.001 0.000 0.318 305 G C -0.512 174.436 174.900 0.080 0.000 1.188 305 G CA -0.220 44.967 45.100 0.143 0.000 0.944 305 G HN 0.802 nan 8.290 nan 0.000 0.495 306 S N -1.061 114.672 115.700 0.054 0.000 2.526 306 S HA 0.579 5.050 4.470 0.001 0.000 0.293 306 S C -1.303 173.417 174.600 0.199 0.000 1.092 306 S CA -0.656 57.633 58.200 0.149 0.000 0.980 306 S CB 1.005 64.311 63.200 0.176 0.000 1.048 306 S HN 0.506 nan 8.310 nan 0.000 0.483 307 F N 5.933 125.934 119.950 0.085 0.000 2.424 307 F HA 0.692 5.220 4.527 0.001 0.000 0.356 307 F C -0.782 175.105 175.800 0.144 0.000 1.110 307 F CA -0.518 57.550 58.000 0.113 0.000 1.161 307 F CB 0.187 39.234 39.000 0.079 0.000 1.115 307 F HN 0.431 nan 8.300 nan 0.000 0.507 308 I N 5.602 125.961 120.570 -0.351 0.000 2.571 308 I HA 0.185 4.355 4.170 0.001 0.000 0.289 308 I C -1.051 174.875 176.117 -0.319 0.000 1.115 308 I CA -1.030 60.061 61.300 -0.348 0.000 1.045 308 I CB 1.888 39.577 38.000 -0.519 0.000 1.238 308 I HN 0.430 nan 8.210 nan 0.000 0.424 309 D N 5.304 125.503 120.400 -0.335 0.000 2.740 309 D HA -0.200 4.441 4.640 0.001 0.000 0.231 309 D C 1.208 177.390 176.300 -0.197 0.000 1.194 309 D CA 1.778 55.667 54.000 -0.185 0.000 0.673 309 D CB -0.813 39.953 40.800 -0.057 0.000 0.995 309 D HN 1.198 nan 8.370 nan 0.000 0.411 310 G N -0.371 108.181 108.800 -0.414 0.000 2.184 310 G HA2 -0.382 3.578 3.960 0.001 0.000 0.264 310 G HA3 -0.382 3.578 3.960 0.001 0.000 0.264 310 G C 0.374 175.218 174.900 -0.094 0.000 0.975 310 G CA 0.731 45.751 45.100 -0.133 0.000 0.642 310 G HN 0.599 nan 8.290 nan 0.000 0.536 311 R N -0.914 119.448 120.500 -0.230 0.000 2.750 311 R HA 0.673 5.013 4.340 0.001 0.000 0.281 311 R C -0.787 175.397 176.300 -0.193 0.000 0.972 311 R CA -0.706 55.273 56.100 -0.201 0.000 0.912 311 R CB 2.813 32.893 30.300 -0.367 0.000 1.187 311 R HN 0.289 nan 8.270 nan 0.000 0.464 312 V N 2.782 122.546 119.914 -0.251 0.000 2.407 312 V HA 0.416 4.536 4.120 0.001 0.000 0.278 312 V C -1.454 174.279 176.094 -0.602 0.000 1.037 312 V CA -0.606 61.542 62.300 -0.254 0.000 0.900 312 V CB 0.594 32.273 31.823 -0.240 0.000 0.983 312 V HN 0.635 nan 8.190 nan 0.000 0.459 313 W N 6.661 127.704 121.300 -0.428 0.000 2.329 313 W HA 0.643 5.303 4.660 0.001 0.000 0.312 313 W C -0.821 175.492 176.519 -0.342 0.000 1.054 313 W CA -0.762 56.402 57.345 -0.302 0.000 1.245 313 W CB 0.971 30.325 29.460 -0.177 0.000 1.255 313 W HN 0.377 nan 8.180 nan 0.000 0.436 314 F N 2.368 122.419 119.950 0.167 0.000 2.467 314 F HA 0.383 4.910 4.527 0.001 0.000 0.336 314 F C 0.772 176.682 175.800 0.184 0.000 1.123 314 F CA -1.389 56.709 58.000 0.163 0.000 0.964 314 F CB 1.530 40.583 39.000 0.088 0.000 1.136 314 F HN 0.213 nan 8.300 nan 0.000 0.447 315 S N 3.566 119.512 115.700 0.410 0.000 2.548 315 S HA 0.712 5.183 4.470 0.001 0.000 0.277 315 S C -0.477 174.317 174.600 0.324 0.000 1.315 315 S CA -0.464 57.932 58.200 0.327 0.000 1.050 315 S CB 0.956 64.338 63.200 0.303 0.000 0.918 315 S HN 0.796 nan 8.310 nan 0.000 0.497 316 V N 1.229 121.319 119.914 0.294 0.000 3.141 316 V HA 0.973 5.094 4.120 0.001 0.000 0.312 316 V C -1.217 175.118 176.094 0.402 0.000 1.157 316 V CA -1.176 61.300 62.300 0.293 0.000 1.041 316 V CB 1.225 33.117 31.823 0.115 0.000 1.071 316 V HN 1.274 nan 8.190 nan 0.000 0.441 317 Y N -0.503 119.878 120.300 0.134 0.000 2.638 317 Y HA 1.044 5.595 4.550 0.001 0.000 0.335 317 Y C -0.271 175.805 175.900 0.293 0.000 1.155 317 Y CA -0.656 57.603 58.100 0.264 0.000 1.046 317 Y CB 1.142 39.755 38.460 0.255 0.000 1.303 317 Y HN 1.721 nan 8.280 nan 0.000 0.460 318 G N -0.569 108.441 108.800 0.351 0.000 2.360 318 G HA2 0.498 4.458 3.960 0.001 0.000 0.276 318 G HA3 0.498 4.458 3.960 0.001 0.000 0.276 318 G C -1.342 173.761 174.900 0.339 0.000 1.256 318 G CA -0.258 44.959 45.100 0.195 0.000 0.890 318 G HN 1.373 nan 8.290 nan 0.000 0.486 319 G N -0.279 108.603 108.800 0.137 0.000 2.416 319 G HA2 0.623 4.584 3.960 0.001 0.000 0.324 319 G HA3 0.623 4.584 3.960 0.001 0.000 0.324 319 G C -0.225 174.602 174.900 -0.123 0.000 1.194 319 G CA -0.591 44.552 45.100 0.073 0.000 0.922 319 G HN 0.575 nan 8.290 nan 0.000 0.467 320 L N 1.474 122.517 121.223 -0.300 0.000 2.395 320 L HA 0.293 4.633 4.340 0.001 0.000 0.269 320 L C 0.763 177.519 176.870 -0.191 0.000 1.133 320 L CA -0.534 54.037 54.840 -0.448 0.000 0.812 320 L CB 1.083 42.863 42.059 -0.466 0.000 1.125 320 L HN 0.359 nan 8.230 nan 0.000 0.452 321 K N 3.213 123.515 120.400 -0.163 0.000 2.416 321 K HA 0.172 4.492 4.320 0.001 0.000 0.283 321 K C -2.278 174.282 176.600 -0.067 0.000 1.037 321 K CA -1.530 54.717 56.287 -0.066 0.000 0.995 321 K CB 0.466 32.944 32.500 -0.037 0.000 0.938 321 K HN 0.236 nan 8.250 nan 0.000 0.475 322 P HA -0.025 nan 4.420 nan 0.000 0.268 322 P C -0.587 176.695 177.300 -0.029 0.000 1.204 322 P CA 0.280 63.364 63.100 -0.026 0.000 0.768 322 P CB 0.460 32.159 31.700 -0.001 0.000 0.842 323 N N -1.367 117.312 118.700 -0.035 0.000 2.909 323 N HA -0.145 4.596 4.740 0.001 0.000 0.242 323 N C -0.048 175.440 175.510 -0.037 0.000 0.975 323 N CA 1.289 54.320 53.050 -0.031 0.000 0.921 323 N CB -1.860 36.616 38.487 -0.019 0.000 1.112 323 N HN 0.601 nan 8.380 nan 0.000 0.581 324 S N -0.054 115.615 115.700 -0.052 0.000 2.603 324 S HA 0.433 4.904 4.470 0.001 0.000 0.268 324 S C -1.297 173.267 174.600 -0.060 0.000 1.317 324 S CA -0.943 57.225 58.200 -0.053 0.000 1.012 324 S CB 2.009 65.167 63.200 -0.070 0.000 0.926 324 S HN -0.209 nan 8.310 nan 0.000 0.539 325 P HA -0.128 nan 4.420 nan 0.000 0.218 325 P C 1.472 178.735 177.300 -0.061 0.000 1.154 325 P CA 1.708 64.782 63.100 -0.044 0.000 0.872 325 P CB -0.130 31.552 31.700 -0.029 0.000 0.790 326 S N -0.940 114.709 115.700 -0.084 0.000 2.368 326 S HA -0.183 4.288 4.470 0.001 0.000 0.224 326 S C 1.792 176.304 174.600 -0.146 0.000 1.029 326 S CA 1.642 59.771 58.200 -0.117 0.000 0.988 326 S CB -1.162 61.930 63.200 -0.181 0.000 0.838 326 S HN 0.269 nan 8.310 nan 0.000 0.462 327 D N 1.061 121.366 120.400 -0.158 0.000 2.144 327 D HA -0.080 4.560 4.640 0.001 0.000 0.200 327 D C 1.851 178.094 176.300 -0.095 0.000 0.978 327 D CA 1.465 55.382 54.000 -0.139 0.000 0.833 327 D CB -0.276 40.450 40.800 -0.123 0.000 0.961 327 D HN 0.294 nan 8.370 nan 0.000 0.470 328 T N -0.737 113.771 114.554 -0.076 0.000 2.821 328 T HA -0.072 4.279 4.350 0.001 0.000 0.267 328 T C 2.013 176.677 174.700 -0.059 0.000 1.046 328 T CA 0.927 62.992 62.100 -0.058 0.000 1.139 328 T CB -0.220 68.621 68.868 -0.045 0.000 0.871 328 T HN 0.002 nan 8.240 nan 0.000 0.454 329 V N 1.553 121.428 119.914 -0.065 0.000 2.809 329 V HA -0.049 4.072 4.120 0.001 0.000 0.256 329 V C 2.189 178.237 176.094 -0.077 0.000 1.080 329 V CA 1.191 63.453 62.300 -0.062 0.000 1.102 329 V CB -0.483 31.307 31.823 -0.055 0.000 0.705 329 V HN 0.444 nan 8.190 nan 0.000 0.475 330 Q N -0.164 119.579 119.800 -0.095 0.000 2.280 330 Q HA 0.157 4.498 4.340 0.001 0.000 0.201 330 Q C 0.397 176.323 176.000 -0.122 0.000 0.890 330 Q CA -0.019 55.709 55.803 -0.125 0.000 0.947 330 Q CB 0.302 28.951 28.738 -0.148 0.000 1.081 330 Q HN 0.684 nan 8.270 nan 0.000 0.502 331 E N 0.196 120.346 120.200 -0.083 0.000 2.366 331 E HA 0.186 4.536 4.350 0.001 0.000 0.266 331 E C 0.670 177.245 176.600 -0.042 0.000 1.015 331 E CA 0.438 56.803 56.400 -0.059 0.000 0.906 331 E CB 0.446 30.122 29.700 -0.041 0.000 0.979 331 E HN 0.412 nan 8.360 nan 0.000 0.443 332 G N 3.654 112.442 108.800 -0.020 0.000 2.189 332 G HA2 -0.340 3.621 3.960 0.001 0.000 0.267 332 G HA3 -0.340 3.621 3.960 0.001 0.000 0.267 332 G C 0.155 175.112 174.900 0.095 0.000 0.975 332 G CA 0.240 45.367 45.100 0.044 0.000 0.644 332 G HN 0.451 nan 8.290 nan 0.000 0.537 333 K N 0.080 120.459 120.400 -0.035 0.000 2.234 333 K HA 0.602 4.922 4.320 0.001 0.000 0.282 333 K C -0.103 176.414 176.600 -0.140 0.000 1.039 333 K CA -0.194 56.020 56.287 -0.122 0.000 0.928 333 K CB 0.750 33.136 32.500 -0.190 0.000 1.039 333 K HN 0.665 nan 8.250 nan 0.000 0.470 334 Y N -1.730 118.455 120.300 -0.193 0.000 2.741 334 Y HA 0.614 5.164 4.550 0.001 0.000 0.339 334 Y C -1.892 174.002 175.900 -0.011 0.000 1.226 334 Y CA -1.335 56.727 58.100 -0.064 0.000 1.072 334 Y CB 1.057 39.563 38.460 0.076 0.000 1.331 334 Y HN 0.219 nan 8.280 nan 0.000 0.453 335 V N 2.559 122.543 119.914 0.118 0.000 2.891 335 V HA 0.606 4.727 4.120 0.001 0.000 0.304 335 V C -1.789 174.240 176.094 -0.108 0.000 1.171 335 V CA -0.886 61.297 62.300 -0.195 0.000 0.943 335 V CB 1.958 33.535 31.823 -0.409 0.000 1.037 335 V HN 0.795 nan 8.190 nan 0.000 0.427 336 I N 7.392 127.871 120.570 -0.152 0.000 2.359 336 I HA 0.414 4.585 4.170 0.001 0.000 0.284 336 I C -1.239 174.788 176.117 -0.151 0.000 1.018 336 I CA -0.513 60.771 61.300 -0.025 0.000 1.173 336 I CB 1.180 39.223 38.000 0.072 0.000 1.326 336 I HN 0.536 nan 8.210 nan 0.000 0.462 337 Y N 6.878 127.213 120.300 0.058 0.000 2.327 337 Y HA 0.293 4.844 4.550 0.001 0.000 0.336 337 Y C 0.589 176.589 175.900 0.166 0.000 1.035 337 Y CA -0.985 57.031 58.100 -0.140 0.000 1.165 337 Y CB 0.827 38.773 38.460 -0.856 0.000 1.181 337 Y HN 0.413 nan 8.280 nan 0.000 0.494 338 K N 3.394 124.015 120.400 0.367 0.000 2.095 338 K HA 0.544 4.864 4.320 0.001 0.000 0.252 338 K C -0.362 176.494 176.600 0.427 0.000 0.977 338 K CA -0.878 55.625 56.287 0.359 0.000 0.900 338 K CB 1.286 33.917 32.500 0.218 0.000 1.060 338 K HN 0.465 nan 8.250 nan 0.000 0.449 339 R N 1.160 121.852 120.500 0.321 0.000 2.459 339 R HA 0.149 4.490 4.340 0.001 0.000 0.281 339 R C -0.398 176.035 176.300 0.222 0.000 1.050 339 R CA -0.735 55.511 56.100 0.244 0.000 1.055 339 R CB 0.120 30.510 30.300 0.150 0.000 1.045 339 R HN 0.733 nan 8.270 nan 0.000 0.495 340 Y N 2.628 122.982 120.300 0.091 0.000 2.377 340 Y HA -0.056 4.495 4.550 0.001 0.000 0.330 340 Y C 0.738 176.674 175.900 0.059 0.000 1.108 340 Y CA -0.184 57.959 58.100 0.072 0.000 1.308 340 Y CB 0.386 38.882 38.460 0.060 0.000 1.216 340 Y HN 0.780 nan 8.280 nan 0.000 0.518 341 N N 3.787 122.158 118.700 -0.547 0.000 2.727 341 N HA -0.265 4.476 4.740 0.001 0.000 0.249 341 N C -1.577 173.818 175.510 -0.191 0.000 1.048 341 N CA 1.647 54.395 53.050 -0.504 0.000 0.714 341 N CB -1.313 36.665 38.487 -0.848 0.000 0.959 341 N HN 0.798 nan 8.380 nan 0.000 0.544 342 D N -1.015 119.338 120.400 -0.078 0.000 3.443 342 D HA 0.074 4.715 4.640 0.001 0.000 0.243 342 D C -0.484 175.832 176.300 0.027 0.000 1.446 342 D CA 0.112 54.105 54.000 -0.012 0.000 0.880 342 D CB -0.040 40.769 40.800 0.015 0.000 1.470 342 D HN 0.258 nan 8.370 nan 0.000 0.658 343 T N -0.075 114.490 114.554 0.018 0.000 2.900 343 T HA 0.153 4.503 4.350 0.001 0.000 0.307 343 T C 0.430 175.155 174.700 0.042 0.000 1.065 343 T CA -0.221 61.903 62.100 0.039 0.000 1.105 343 T CB 0.508 69.392 68.868 0.028 0.000 0.979 343 T HN 0.459 nan 8.240 nan 0.000 0.544 344 c N 7.830 126.462 118.600 0.052 0.000 2.576 344 c HA 0.484 5.054 4.570 0.001 0.000 0.401 344 c C -0.446 173.666 174.090 0.036 0.000 1.314 344 c CA -1.729 54.628 56.329 0.047 0.000 1.855 344 c CB 0.250 42.789 42.510 0.047 0.000 2.537 344 c HN 0.836 nan 8.230 nan 0.000 0.578 345 P HA 0.011 nan 4.420 nan 0.000 0.229 345 P C 0.022 177.332 177.300 0.016 0.000 1.160 345 P CA 0.830 63.939 63.100 0.016 0.000 0.777 345 P CB -0.007 31.698 31.700 0.007 0.000 0.814 346 D N 1.726 122.150 120.400 0.040 0.000 2.399 346 D HA 0.021 4.662 4.640 0.001 0.000 0.241 346 D C 0.800 177.141 176.300 0.069 0.000 1.133 346 D CA 0.189 54.228 54.000 0.065 0.000 0.890 346 D CB 0.834 41.757 40.800 0.205 0.000 1.201 346 D HN 0.380 nan 8.370 nan 0.000 0.432 347 E N 0.600 120.837 120.200 0.062 0.000 2.404 347 E HA -0.034 4.317 4.350 0.001 0.000 0.261 347 E C 0.677 177.326 176.600 0.082 0.000 1.074 347 E CA -0.499 55.935 56.400 0.057 0.000 0.917 347 E CB 0.739 30.460 29.700 0.036 0.000 0.965 347 E HN 0.156 nan 8.360 nan 0.000 0.433 348 Q N 1.897 121.728 119.800 0.051 0.000 2.077 348 Q HA -0.249 4.091 4.340 0.001 0.000 0.206 348 Q C 1.191 177.211 176.000 0.034 0.000 0.989 348 Q CA 2.613 58.441 55.803 0.041 0.000 0.853 348 Q CB -0.176 28.582 28.738 0.034 0.000 0.907 348 Q HN 0.722 nan 8.270 nan 0.000 0.418 349 D N -1.077 119.349 120.400 0.044 0.000 2.123 349 D HA -0.201 4.439 4.640 0.001 0.000 0.196 349 D C 1.644 177.971 176.300 0.044 0.000 0.992 349 D CA 1.390 55.410 54.000 0.034 0.000 0.833 349 D CB -0.332 40.495 40.800 0.045 0.000 0.954 349 D HN 0.378 nan 8.370 nan 0.000 0.455 350 Y N 1.656 121.926 120.300 -0.050 0.000 2.243 350 Y HA -0.111 4.440 4.550 0.001 0.000 0.293 350 Y C 2.520 178.370 175.900 -0.083 0.000 1.124 350 Y CA 1.283 59.348 58.100 -0.059 0.000 1.159 350 Y CB -0.105 38.327 38.460 -0.046 0.000 1.008 350 Y HN -0.093 nan 8.280 nan 0.000 0.527 351 Q N -0.389 119.384 119.800 -0.045 0.000 2.061 351 Q HA -0.199 4.141 4.340 0.001 0.000 0.204 351 Q C 2.094 177.953 176.000 -0.236 0.000 0.984 351 Q CA 1.786 57.499 55.803 -0.150 0.000 0.846 351 Q CB -0.140 28.567 28.738 -0.051 0.000 0.902 351 Q HN 0.438 nan 8.270 nan 0.000 0.421 352 I N 0.646 121.095 120.570 -0.202 0.000 2.226 352 I HA -0.280 3.890 4.170 0.001 0.000 0.245 352 I C 2.465 178.331 176.117 -0.419 0.000 1.100 352 I CA 1.457 62.544 61.300 -0.355 0.000 1.374 352 I CB -1.064 36.768 38.000 -0.280 0.000 1.057 352 I HN 0.282 nan 8.210 nan 0.000 0.413 353 R N 0.529 120.840 120.500 -0.314 0.000 2.091 353 R HA -0.188 4.152 4.340 0.001 0.000 0.238 353 R C 2.270 178.375 176.300 -0.325 0.000 1.136 353 R CA 1.513 57.439 56.100 -0.291 0.000 0.959 353 R CB 0.008 30.159 30.300 -0.248 0.000 0.856 353 R HN 0.136 nan 8.270 nan 0.000 0.437 354 M N 0.228 119.568 119.600 -0.434 0.000 2.156 354 M HA 0.009 4.490 4.480 0.001 0.000 0.264 354 M C 2.453 178.614 176.300 -0.232 0.000 1.067 354 M CA 1.586 56.656 55.300 -0.382 0.000 1.131 354 M CB -1.174 31.130 32.600 -0.494 0.000 1.368 354 M HN 0.309 nan 8.290 nan 0.000 0.416 355 A N 0.398 123.075 122.820 -0.238 0.000 1.908 355 A HA -0.184 4.136 4.320 0.001 0.000 0.218 355 A C 2.300 179.942 177.584 0.097 0.000 1.181 355 A CA 1.688 53.691 52.037 -0.056 0.000 0.627 355 A CB -0.581 18.415 19.000 -0.006 0.000 0.818 355 A HN 0.484 nan 8.150 nan 0.000 0.445 356 K N 0.216 120.569 120.400 -0.077 0.000 2.148 356 K HA -0.106 4.214 4.320 0.001 0.000 0.204 356 K C 2.219 178.904 176.600 0.141 0.000 1.050 356 K CA 1.549 57.859 56.287 0.038 0.000 0.942 356 K CB -0.169 32.242 32.500 -0.148 0.000 0.724 356 K HN 0.677 nan 8.250 nan 0.000 0.446 357 S N 0.360 116.079 115.700 0.032 0.000 2.527 357 S HA -0.062 4.409 4.470 0.001 0.000 0.222 357 S C 1.911 176.551 174.600 0.065 0.000 0.985 357 S CA 0.872 59.095 58.200 0.039 0.000 0.921 357 S CB -0.058 63.126 63.200 -0.028 0.000 0.772 357 S HN 0.254 nan 8.310 nan 0.000 0.529 358 S N 0.592 116.322 115.700 0.051 0.000 2.447 358 S HA -0.053 4.417 4.470 0.001 0.000 0.233 358 S C 1.371 175.917 174.600 -0.090 0.000 1.006 358 S CA 0.428 58.618 58.200 -0.016 0.000 0.957 358 S CB -0.956 62.243 63.200 -0.002 0.000 0.773 358 S HN 0.634 nan 8.310 nan 0.000 0.507 359 Y N 1.549 121.910 120.300 0.102 0.000 2.544 359 Y HA 0.340 4.890 4.550 0.001 0.000 0.286 359 Y C 1.174 177.130 175.900 0.093 0.000 1.141 359 Y CA 0.286 58.444 58.100 0.097 0.000 1.299 359 Y CB 0.099 38.606 38.460 0.078 0.000 1.030 359 Y HN 0.205 nan 8.280 nan 0.000 0.543 360 K N 1.204 121.725 120.400 0.202 0.000 3.084 360 K HA 0.223 4.544 4.320 0.001 0.000 0.172 360 K C -2.879 173.795 176.600 0.123 0.000 1.078 360 K CA -1.633 54.748 56.287 0.157 0.000 0.875 360 K CB 0.817 33.391 32.500 0.122 0.000 1.064 360 K HN -0.068 nan 8.250 nan 0.000 0.597 361 P HA -0.037 nan 4.420 nan 0.000 0.268 361 P C 0.909 178.240 177.300 0.052 0.000 1.205 361 P CA 0.248 63.400 63.100 0.086 0.000 0.771 361 P CB 1.217 32.978 31.700 0.102 0.000 0.858 362 G N 3.186 111.988 108.800 0.003 0.000 2.485 362 G HA2 -0.302 3.659 3.960 0.001 0.000 0.221 362 G HA3 -0.302 3.659 3.960 0.001 0.000 0.221 362 G C 1.646 176.491 174.900 -0.092 0.000 1.115 362 G CA 0.447 45.533 45.100 -0.023 0.000 0.751 362 G HN 0.575 nan 8.290 nan 0.000 0.567 363 R N -0.520 119.860 120.500 -0.201 0.000 2.117 363 R HA -0.100 4.240 4.340 0.001 0.000 0.243 363 R C 1.045 176.974 176.300 -0.618 0.000 1.143 363 R CA 1.371 57.191 56.100 -0.467 0.000 0.968 363 R CB -0.293 29.585 30.300 -0.704 0.000 0.863 363 R HN 0.413 nan 8.270 nan 0.000 0.444 364 F N -0.117 119.784 119.950 -0.083 0.000 2.684 364 F HA 0.367 4.895 4.527 0.001 0.000 0.298 364 F C 0.822 176.627 175.800 0.008 0.000 1.120 364 F CA 0.108 58.054 58.000 -0.089 0.000 1.332 364 F CB 0.892 39.761 39.000 -0.218 0.000 0.986 364 F HN 0.168 nan 8.300 nan 0.000 0.524 365 G N 0.726 109.586 108.800 0.100 0.000 2.367 365 G HA2 0.042 4.003 3.960 0.001 0.000 0.295 365 G HA3 0.042 4.003 3.960 0.001 0.000 0.295 365 G C 1.231 176.193 174.900 0.104 0.000 1.019 365 G CA 0.328 45.480 45.100 0.088 0.000 1.224 365 G HN 1.198 nan 8.290 nan 0.000 0.510 366 G N -0.683 108.176 108.800 0.099 0.000 2.284 366 G HA2 -0.322 3.638 3.960 0.001 0.000 0.261 366 G HA3 -0.322 3.638 3.960 0.001 0.000 0.261 366 G C 0.760 175.724 174.900 0.108 0.000 0.997 366 G CA 1.340 46.494 45.100 0.090 0.000 0.621 366 G HN 1.240 nan 8.290 nan 0.000 0.534 367 K N 0.782 121.270 120.400 0.145 0.000 2.436 367 K HA 0.372 4.693 4.320 0.001 0.000 0.275 367 K C 0.880 177.562 176.600 0.138 0.000 0.999 367 K CA -0.114 56.257 56.287 0.140 0.000 0.980 367 K CB 0.374 32.998 32.500 0.206 0.000 0.919 367 K HN 0.397 nan 8.250 nan 0.000 0.484 368 R N 3.795 124.343 120.500 0.080 0.000 2.248 368 R HA 0.102 4.443 4.340 0.001 0.000 0.328 368 R C -0.431 175.928 176.300 0.099 0.000 1.067 368 R CA -0.460 55.695 56.100 0.091 0.000 0.924 368 R CB 0.290 30.600 30.300 0.017 0.000 1.013 368 R HN 0.444 nan 8.270 nan 0.000 0.454 369 I N 4.751 125.427 120.570 0.177 0.000 2.347 369 I HA 0.067 4.237 4.170 0.001 0.000 0.294 369 I C 0.237 176.501 176.117 0.245 0.000 1.090 369 I CA 0.048 61.472 61.300 0.207 0.000 1.314 369 I CB 0.464 38.589 38.000 0.208 0.000 1.423 369 I HN 0.574 nan 8.210 nan 0.000 0.503 370 Q N 4.989 124.921 119.800 0.219 0.000 2.245 370 Q HA 0.352 4.693 4.340 0.001 0.000 0.256 370 Q C -0.547 175.715 176.000 0.437 0.000 0.942 370 Q CA -0.597 55.344 55.803 0.230 0.000 0.896 370 Q CB 1.562 30.248 28.738 -0.086 0.000 1.272 370 Q HN 0.488 nan 8.270 nan 0.000 0.442 371 Q N 1.760 121.767 119.800 0.345 0.000 2.256 371 Q HA 0.749 5.090 4.340 0.001 0.000 0.254 371 Q C -1.682 174.523 176.000 0.341 0.000 0.916 371 Q CA -0.056 55.939 55.803 0.321 0.000 0.932 371 Q CB 1.320 30.155 28.738 0.162 0.000 1.207 371 Q HN 0.704 nan 8.270 nan 0.000 0.426 372 A N 3.944 126.974 122.820 0.349 0.000 2.564 372 A HA 0.863 5.184 4.320 0.001 0.000 0.288 372 A C -1.405 176.310 177.584 0.218 0.000 1.164 372 A CA -0.730 51.486 52.037 0.297 0.000 0.712 372 A CB 1.300 20.515 19.000 0.357 0.000 1.303 372 A HN 0.696 nan 8.150 nan 0.000 0.418 373 I N 0.460 121.140 120.570 0.184 0.000 2.512 373 I HA 0.360 4.530 4.170 0.001 0.000 0.287 373 I C -1.519 174.682 176.117 0.140 0.000 1.069 373 I CA -0.485 60.937 61.300 0.203 0.000 1.056 373 I CB 1.992 40.135 38.000 0.238 0.000 1.229 373 I HN 0.504 nan 8.210 nan 0.000 0.429 374 L N 7.045 128.347 121.223 0.132 0.000 2.305 374 L HA 0.608 4.948 4.340 0.001 0.000 0.284 374 L C -0.014 176.771 176.870 -0.141 0.000 1.013 374 L CA 0.081 54.925 54.840 0.006 0.000 0.819 374 L CB 1.596 43.706 42.059 0.085 0.000 1.227 374 L HN 0.655 nan 8.230 nan 0.000 0.417 375 S N 5.639 121.081 115.700 -0.430 0.000 2.509 375 S HA 0.882 5.352 4.470 0.001 0.000 0.297 375 S C -0.479 173.768 174.600 -0.588 0.000 1.118 375 S CA -0.649 56.983 58.200 -0.946 0.000 1.074 375 S CB 1.180 63.248 63.200 -1.888 0.000 1.038 375 S HN 0.539 nan 8.310 nan 0.000 0.498 376 I N 1.065 121.304 120.570 -0.551 0.000 2.722 376 I HA 0.407 4.577 4.170 0.001 0.000 0.295 376 I C -0.765 175.207 176.117 -0.243 0.000 1.161 376 I CA -1.031 60.074 61.300 -0.324 0.000 1.032 376 I CB 2.441 40.257 38.000 -0.308 0.000 1.244 376 I HN 0.515 nan 8.210 nan 0.000 0.421 377 K N 3.870 124.195 120.400 -0.125 0.000 2.379 377 K HA 0.288 4.608 4.320 0.001 0.000 0.284 377 K C -0.915 175.727 176.600 0.070 0.000 1.044 377 K CA -0.066 56.199 56.287 -0.038 0.000 0.974 377 K CB 0.692 33.179 32.500 -0.021 0.000 0.962 377 K HN 0.360 nan 8.250 nan 0.000 0.474 378 V N 5.143 125.137 119.914 0.134 0.000 2.405 378 V HA 0.342 4.462 4.120 0.001 0.000 0.264 378 V C 0.007 176.191 176.094 0.150 0.000 1.048 378 V CA 0.110 62.537 62.300 0.212 0.000 0.966 378 V CB -0.144 31.896 31.823 0.362 0.000 1.015 378 V HN 0.971 nan 8.190 nan 0.000 0.477 379 S N 2.010 117.772 115.700 0.104 0.000 2.661 379 S HA 0.259 4.729 4.470 0.001 0.000 0.268 379 S C 0.981 175.589 174.600 0.014 0.000 1.162 379 S CA 0.004 58.236 58.200 0.054 0.000 0.817 379 S CB 1.340 64.564 63.200 0.040 0.000 1.141 379 S HN 0.774 nan 8.310 nan 0.000 0.477 380 T N -0.356 114.189 114.554 -0.014 0.000 2.822 380 T HA 0.031 4.382 4.350 0.001 0.000 0.270 380 T C 0.806 175.457 174.700 -0.082 0.000 1.064 380 T CA 1.516 63.582 62.100 -0.056 0.000 1.131 380 T CB -0.688 68.143 68.868 -0.062 0.000 0.858 380 T HN 0.583 nan 8.240 nan 0.000 0.483 381 S N 1.471 117.141 115.700 -0.049 0.000 2.452 381 S HA 0.577 5.048 4.470 0.001 0.000 0.284 381 S C -0.100 174.483 174.600 -0.027 0.000 1.171 381 S CA -0.795 57.374 58.200 -0.052 0.000 1.064 381 S CB 0.761 63.943 63.200 -0.030 0.000 0.967 381 S HN 0.330 nan 8.310 nan 0.000 0.484 382 L N 2.122 123.301 121.223 -0.073 0.000 2.399 382 L HA 0.514 4.855 4.340 0.001 0.000 0.266 382 L C 1.389 178.308 176.870 0.081 0.000 1.114 382 L CA -0.014 54.774 54.840 -0.086 0.000 0.804 382 L CB 0.477 42.356 42.059 -0.301 0.000 1.146 382 L HN 0.923 nan 8.230 nan 0.000 0.451 383 G N 1.056 110.088 108.800 0.386 0.000 2.203 383 G HA2 -0.306 3.655 3.960 0.001 0.000 0.263 383 G HA3 -0.306 3.655 3.960 0.001 0.000 0.263 383 G C 0.200 175.155 174.900 0.092 0.000 1.012 383 G CA 0.347 45.584 45.100 0.229 0.000 0.749 383 G HN 0.700 nan 8.290 nan 0.000 0.512 384 E N 0.504 120.755 120.200 0.085 0.000 2.259 384 E HA 0.389 4.740 4.350 0.001 0.000 0.281 384 E C 0.506 177.097 176.600 -0.016 0.000 1.037 384 E CA -0.045 56.369 56.400 0.022 0.000 0.854 384 E CB 0.192 29.904 29.700 0.020 0.000 1.051 384 E HN 0.238 nan 8.360 nan 0.000 0.409 385 D N 3.732 124.112 120.400 -0.034 0.000 2.812 385 D HA -0.117 4.523 4.640 0.001 0.000 0.237 385 D C -2.526 173.713 176.300 -0.101 0.000 1.162 385 D CA 0.083 54.046 54.000 -0.062 0.000 0.740 385 D CB -0.209 40.555 40.800 -0.059 0.000 1.000 385 D HN 0.260 nan 8.370 nan 0.000 0.416 386 P HA 0.270 nan 4.420 nan 0.000 0.280 386 P C -0.727 176.473 177.300 -0.167 0.000 1.244 386 P CA -0.545 62.470 63.100 -0.142 0.000 0.784 386 P CB 1.409 33.047 31.700 -0.103 0.000 0.913 387 V N 4.897 124.684 119.914 -0.211 0.000 2.482 387 V HA 0.221 4.342 4.120 0.001 0.000 0.295 387 V C -0.365 175.614 176.094 -0.191 0.000 1.026 387 V CA -0.667 61.520 62.300 -0.188 0.000 0.856 387 V CB 1.704 33.428 31.823 -0.165 0.000 1.001 387 V HN 0.362 nan 8.190 nan 0.000 0.424 388 L N 5.578 126.680 121.223 -0.202 0.000 2.261 388 L HA 0.578 4.918 4.340 0.001 0.000 0.289 388 L C 0.391 177.222 176.870 -0.064 0.000 1.059 388 L CA 0.888 55.611 54.840 -0.195 0.000 0.816 388 L CB 1.156 42.969 42.059 -0.409 0.000 1.191 388 L HN 0.699 nan 8.230 nan 0.000 0.431 389 T N 4.370 118.931 114.554 0.012 0.000 2.837 389 T HA 0.553 4.904 4.350 0.001 0.000 0.285 389 T C -0.505 174.257 174.700 0.103 0.000 0.984 389 T CA -0.373 61.765 62.100 0.063 0.000 1.049 389 T CB 1.391 70.325 68.868 0.110 0.000 0.947 389 T HN 0.307 nan 8.240 nan 0.000 0.472 390 V N 6.401 126.374 119.914 0.099 0.000 2.340 390 V HA 0.307 4.428 4.120 0.001 0.000 0.277 390 V C -2.000 174.132 176.094 0.063 0.000 1.017 390 V CA -1.828 60.551 62.300 0.132 0.000 0.820 390 V CB 0.982 32.899 31.823 0.158 0.000 1.028 390 V HN 0.765 nan 8.190 nan 0.000 0.436 391 P HA 0.172 nan 4.420 nan 0.000 0.267 391 P C -2.589 174.700 177.300 -0.020 0.000 1.200 391 P CA -1.055 62.042 63.100 -0.006 0.000 0.772 391 P CB 0.170 31.847 31.700 -0.037 0.000 0.855 392 P HA 0.030 nan 4.420 nan 0.000 0.268 392 P C 0.254 177.514 177.300 -0.067 0.000 1.204 392 P CA -0.019 63.043 63.100 -0.064 0.000 0.768 392 P CB 0.371 32.027 31.700 -0.074 0.000 0.842 393 N N 1.090 119.725 118.700 -0.109 0.000 2.626 393 N HA -0.067 4.673 4.740 0.001 0.000 0.193 393 N C 1.349 176.794 175.510 -0.109 0.000 1.213 393 N CA 0.838 53.808 53.050 -0.132 0.000 0.914 393 N CB -0.633 37.589 38.487 -0.441 0.000 0.994 393 N HN 0.531 nan 8.380 nan 0.000 0.447 394 T N -4.299 110.184 114.554 -0.119 0.000 3.100 394 T HA 0.150 4.500 4.350 0.001 0.000 0.253 394 T C 1.544 176.203 174.700 -0.068 0.000 1.118 394 T CA 0.172 62.179 62.100 -0.155 0.000 1.058 394 T CB 0.119 68.883 68.868 -0.174 0.000 0.953 394 T HN -0.107 nan 8.240 nan 0.000 0.515 395 V N 1.398 121.319 119.914 0.013 0.000 2.870 395 V HA 0.214 4.334 4.120 0.001 0.000 0.232 395 V C 1.414 177.671 176.094 0.273 0.000 1.161 395 V CA 0.853 63.233 62.300 0.134 0.000 1.204 395 V CB -0.046 31.809 31.823 0.053 0.000 1.003 395 V HN 0.675 nan 8.190 nan 0.000 0.499 396 T N 0.415 115.030 114.554 0.101 0.000 2.909 396 T HA 0.617 4.967 4.350 0.001 0.000 0.289 396 T C -0.113 174.767 174.700 0.300 0.000 1.005 396 T CA -0.300 61.850 62.100 0.083 0.000 1.084 396 T CB 1.247 70.030 68.868 -0.142 0.000 0.975 396 T HN 0.091 nan 8.240 nan 0.000 0.509 397 L N 1.516 122.922 121.223 0.305 0.000 2.682 397 L HA 0.405 4.745 4.340 0.001 0.000 0.209 397 L C 1.407 178.340 176.870 0.104 0.000 1.195 397 L CA -1.281 53.651 54.840 0.152 0.000 0.869 397 L CB 0.247 42.310 42.059 0.006 0.000 1.599 397 L HN 0.687 nan 8.230 nan 0.000 0.518 398 M N 0.761 120.234 119.600 -0.212 0.000 2.248 398 M HA 0.039 4.519 4.480 0.001 0.000 0.343 398 M C 0.453 176.817 176.300 0.107 0.000 1.243 398 M CA 0.167 55.428 55.300 -0.065 0.000 1.025 398 M CB 0.437 32.953 32.600 -0.140 0.000 1.759 398 M HN 0.568 nan 8.290 nan 0.000 0.452 399 G N 3.776 112.711 108.800 0.226 0.000 2.321 399 G HA2 0.416 4.376 3.960 0.001 0.000 0.237 399 G HA3 0.416 4.376 3.960 0.001 0.000 0.237 399 G C -0.578 174.463 174.900 0.234 0.000 1.282 399 G CA 0.097 45.371 45.100 0.289 0.000 0.886 399 G HN 1.061 nan 8.290 nan 0.000 0.528 400 A N 2.091 124.928 122.820 0.029 0.000 2.568 400 A HA 0.728 5.048 4.320 0.001 0.000 0.291 400 A C -0.183 176.940 177.584 -0.768 0.000 1.159 400 A CA -0.773 51.036 52.037 -0.381 0.000 0.679 400 A CB 0.756 19.641 19.000 -0.192 0.000 1.285 400 A HN 0.661 nan 8.150 nan 0.000 0.428 401 E N -0.682 119.061 120.200 -0.761 0.000 2.418 401 E HA 0.412 4.763 4.350 0.001 0.000 0.261 401 E C 0.378 176.982 176.600 0.006 0.000 1.070 401 E CA 0.970 57.179 56.400 -0.317 0.000 0.931 401 E CB 0.809 30.560 29.700 0.086 0.000 0.954 401 E HN 0.944 nan 8.360 nan 0.000 0.439 402 G N 1.040 110.004 108.800 0.274 0.000 2.619 402 G HA2 0.517 4.478 3.960 0.001 0.000 0.305 402 G HA3 0.517 4.478 3.960 0.001 0.000 0.305 402 G C -1.527 173.711 174.900 0.564 0.000 1.330 402 G CA -0.749 44.542 45.100 0.318 0.000 0.789 402 G HN 0.413 nan 8.290 nan 0.000 0.487 403 R N -0.537 120.272 120.500 0.516 0.000 2.566 403 R HA 0.549 4.890 4.340 0.001 0.000 0.271 403 R C -1.639 174.910 176.300 0.415 0.000 1.071 403 R CA -0.726 55.681 56.100 0.511 0.000 0.915 403 R CB 1.695 32.356 30.300 0.602 0.000 1.228 403 R HN 0.428 nan 8.270 nan 0.000 0.449 404 I N 7.035 127.826 120.570 0.367 0.000 2.330 404 I HA 0.332 4.503 4.170 0.001 0.000 0.289 404 I C -0.316 175.982 176.117 0.302 0.000 1.001 404 I CA -0.764 60.723 61.300 0.312 0.000 1.193 404 I CB 1.321 39.479 38.000 0.264 0.000 1.345 404 I HN 0.441 nan 8.210 nan 0.000 0.461 405 L N 3.038 124.459 121.223 0.329 0.000 2.350 405 L HA 0.811 5.152 4.340 0.001 0.000 0.260 405 L C -0.840 176.250 176.870 0.366 0.000 1.015 405 L CA -0.556 54.478 54.840 0.323 0.000 0.821 405 L CB 2.341 44.577 42.059 0.295 0.000 1.370 405 L HN 0.239 nan 8.230 nan 0.000 0.416 406 T N 1.298 116.045 114.554 0.321 0.000 2.847 406 T HA 0.539 4.890 4.350 0.001 0.000 0.291 406 T C -0.568 174.260 174.700 0.213 0.000 0.998 406 T CA -0.374 61.898 62.100 0.287 0.000 0.967 406 T CB 1.689 70.734 68.868 0.295 0.000 0.954 406 T HN 0.423 nan 8.240 nan 0.000 0.441 407 V N 3.903 123.949 119.914 0.219 0.000 2.304 407 V HA 0.681 4.801 4.120 0.001 0.000 0.278 407 V C 1.079 177.184 176.094 0.018 0.000 1.018 407 V CA 0.421 62.811 62.300 0.150 0.000 0.814 407 V CB 0.213 32.127 31.823 0.151 0.000 1.021 407 V HN 1.244 nan 8.190 nan 0.000 0.440 408 G N 5.439 114.217 108.800 -0.038 0.000 2.609 408 G HA2 -0.339 3.622 3.960 0.001 0.000 0.288 408 G HA3 -0.339 3.622 3.960 0.001 0.000 0.288 408 G C 0.923 175.719 174.900 -0.173 0.000 1.211 408 G CA 0.960 45.973 45.100 -0.145 0.000 0.963 408 G HN 1.163 nan 8.290 nan 0.000 0.541 409 T N -1.302 113.091 114.554 -0.269 0.000 2.985 409 T HA 0.551 4.901 4.350 0.001 0.000 0.254 409 T C 1.044 175.472 174.700 -0.454 0.000 1.021 409 T CA 1.212 63.130 62.100 -0.302 0.000 0.957 409 T CB 0.146 68.849 68.868 -0.275 0.000 1.047 409 T HN 1.608 nan 8.240 nan 0.000 0.511 410 S N 1.697 117.153 115.700 -0.406 0.000 2.617 410 S HA 0.579 5.049 4.470 0.001 0.000 0.283 410 S C -0.838 173.364 174.600 -0.664 0.000 1.189 410 S CA -0.937 56.953 58.200 -0.517 0.000 1.036 410 S CB 0.782 63.787 63.200 -0.324 0.000 1.014 410 S HN 0.411 nan 8.310 nan 0.000 0.522 411 H N 0.364 119.185 119.070 -0.414 0.000 2.569 411 H HA 0.626 5.183 4.556 0.001 0.000 0.357 411 H C -1.346 173.706 175.328 -0.460 0.000 1.153 411 H CA -0.570 55.327 56.048 -0.252 0.000 1.193 411 H CB 1.180 30.820 29.762 -0.203 0.000 1.602 411 H HN 0.567 nan 8.280 nan 0.000 0.523 412 F N 0.722 120.800 119.950 0.214 0.000 2.588 412 F HA 0.345 4.872 4.527 0.001 0.000 0.310 412 F C -0.413 175.532 175.800 0.242 0.000 1.082 412 F CA -0.868 57.267 58.000 0.225 0.000 0.929 412 F CB 2.103 41.218 39.000 0.192 0.000 1.254 412 F HN 0.237 nan 8.300 nan 0.000 0.455 413 L N 3.461 124.969 121.223 0.475 0.000 2.316 413 L HA 0.490 4.831 4.340 0.001 0.000 0.280 413 L C -1.413 175.737 176.870 0.466 0.000 1.006 413 L CA -0.823 54.259 54.840 0.404 0.000 0.836 413 L CB 0.703 42.936 42.059 0.289 0.000 1.221 413 L HN 0.677 nan 8.230 nan 0.000 0.418 414 Y N 4.648 125.112 120.300 0.272 0.000 2.335 414 Y HA 0.339 4.890 4.550 0.001 0.000 0.331 414 Y C -0.417 175.576 175.900 0.156 0.000 1.094 414 Y CA -0.050 58.145 58.100 0.157 0.000 1.253 414 Y CB 0.857 39.336 38.460 0.031 0.000 1.203 414 Y HN 0.662 nan 8.280 nan 0.000 0.508 415 Q N 7.021 126.433 119.800 -0.647 0.000 2.325 415 Q HA 0.303 4.644 4.340 0.001 0.000 0.270 415 Q C -0.767 174.619 176.000 -1.022 0.000 1.020 415 Q CA -1.093 54.383 55.803 -0.545 0.000 0.785 415 Q CB 1.059 29.822 28.738 0.041 0.000 1.259 415 Q HN 0.892 nan 8.270 nan 0.000 0.452 416 R N 2.158 122.148 120.500 -0.851 0.000 2.585 416 R HA 0.093 4.433 4.340 0.001 0.000 0.275 416 R C 0.105 176.229 176.300 -0.294 0.000 1.018 416 R CA 0.612 56.383 56.100 -0.548 0.000 1.072 416 R CB 0.331 30.501 30.300 -0.217 0.000 0.953 416 R HN 0.758 nan 8.270 nan 0.000 0.419 417 G N 2.668 111.352 108.800 -0.193 0.000 3.008 417 G HA2 0.036 3.996 3.960 0.001 0.000 0.272 417 G HA3 0.036 3.996 3.960 0.001 0.000 0.272 417 G C 0.333 175.191 174.900 -0.069 0.000 0.764 417 G CA -0.491 44.547 45.100 -0.102 0.000 2.029 417 G HN 0.692 nan 8.290 nan 0.000 0.587 418 S N 0.474 116.134 115.700 -0.067 0.000 2.470 418 S HA 0.054 4.525 4.470 0.001 0.000 0.225 418 S C 1.877 176.473 174.600 -0.007 0.000 1.006 418 S CA 0.235 58.421 58.200 -0.024 0.000 0.934 418 S CB 0.235 63.433 63.200 -0.002 0.000 0.778 418 S HN 0.516 nan 8.310 nan 0.000 0.517 419 S N 0.028 115.701 115.700 -0.046 0.000 2.397 419 S HA 0.273 4.744 4.470 0.001 0.000 0.261 419 S C 1.174 175.767 174.600 -0.010 0.000 1.151 419 S CA -0.354 57.818 58.200 -0.046 0.000 1.022 419 S CB -0.193 62.908 63.200 -0.163 0.000 1.187 419 S HN 0.460 nan 8.310 nan 0.000 0.473 420 Y N 0.060 120.399 120.300 0.064 0.000 2.509 420 Y HA 0.355 4.905 4.550 0.001 0.000 0.293 420 Y C 0.354 176.354 175.900 0.166 0.000 1.133 420 Y CA -0.234 57.922 58.100 0.092 0.000 1.283 420 Y CB -0.480 38.029 38.460 0.081 0.000 1.001 420 Y HN 0.258 nan 8.280 nan 0.000 0.555 421 F N 1.645 121.333 119.950 -0.438 0.000 2.444 421 F HA 0.306 4.834 4.527 0.001 0.000 0.360 421 F C 1.576 177.321 175.800 -0.091 0.000 1.106 421 F CA -0.696 57.177 58.000 -0.211 0.000 1.170 421 F CB 1.346 40.165 39.000 -0.302 0.000 1.113 421 F HN 0.075 nan 8.300 nan 0.000 0.521 422 S N 5.727 121.170 115.700 -0.428 0.000 2.387 422 S HA 0.192 4.663 4.470 0.001 0.000 0.221 422 S C -2.055 172.316 174.600 -0.381 0.000 1.041 422 S CA 0.014 58.030 58.200 -0.307 0.000 0.959 422 S CB -0.707 62.383 63.200 -0.184 0.000 0.843 422 S HN 0.462 nan 8.310 nan 0.000 0.488 423 P HA 0.215 nan 4.420 nan 0.000 0.271 423 P C -0.824 176.329 177.300 -0.244 0.000 1.216 423 P CA 0.115 62.983 63.100 -0.387 0.000 0.771 423 P CB 0.652 32.110 31.700 -0.403 0.000 0.864 424 A N 4.667 127.358 122.820 -0.215 0.000 2.567 424 A HA 0.100 4.420 4.320 0.001 0.000 0.240 424 A C 0.293 177.935 177.584 0.096 0.000 1.053 424 A CA 0.232 52.138 52.037 -0.219 0.000 0.755 424 A CB -0.803 17.690 19.000 -0.844 0.000 0.978 424 A HN 0.547 nan 8.150 nan 0.000 0.507 425 L N 2.803 124.062 121.223 0.059 0.000 2.282 425 L HA 0.423 4.763 4.340 0.001 0.000 0.288 425 L C -0.480 176.424 176.870 0.056 0.000 1.033 425 L CA -0.569 54.241 54.840 -0.050 0.000 0.807 425 L CB 1.440 43.350 42.059 -0.249 0.000 1.209 425 L HN 0.588 nan 8.230 nan 0.000 0.423 426 L N 4.892 126.179 121.223 0.106 0.000 2.433 426 L HA 0.376 4.717 4.340 0.001 0.000 0.256 426 L C -0.897 176.170 176.870 0.329 0.000 1.063 426 L CA -0.317 54.715 54.840 0.320 0.000 0.922 426 L CB 0.315 42.637 42.059 0.440 0.000 1.238 426 L HN 0.266 nan 8.230 nan 0.000 0.466 427 Y N 4.552 125.028 120.300 0.292 0.000 2.537 427 Y HA 0.225 4.776 4.550 0.001 0.000 0.339 427 Y C -1.757 174.287 175.900 0.239 0.000 1.066 427 Y CA -1.760 56.465 58.100 0.209 0.000 1.357 427 Y CB 0.001 38.544 38.460 0.138 0.000 1.175 427 Y HN 0.474 nan 8.280 nan 0.000 0.525 428 P HA 0.042 nan 4.420 nan 0.000 0.267 428 P C -0.490 176.884 177.300 0.123 0.000 1.205 428 P CA 0.080 63.216 63.100 0.059 0.000 0.765 428 P CB 0.523 32.188 31.700 -0.057 0.000 0.828 429 M N 3.598 123.201 119.600 0.005 0.000 2.253 429 M HA 0.421 4.901 4.480 0.001 0.000 0.314 429 M C -0.845 175.452 176.300 -0.005 0.000 1.019 429 M CA -0.236 55.093 55.300 0.050 0.000 0.932 429 M CB 1.531 34.148 32.600 0.029 0.000 1.606 429 M HN 0.294 nan 8.290 nan 0.000 0.430 430 T N 1.683 116.248 114.554 0.018 0.000 2.885 430 T HA 0.732 5.083 4.350 0.001 0.000 0.285 430 T C -0.659 173.952 174.700 -0.148 0.000 1.019 430 T CA -0.824 61.266 62.100 -0.016 0.000 1.010 430 T CB 1.794 70.711 68.868 0.082 0.000 1.022 430 T HN 0.438 nan 8.240 nan 0.000 0.466 431 V N 1.966 121.745 119.914 -0.225 0.000 2.547 431 V HA 0.742 4.863 4.120 0.001 0.000 0.299 431 V C -0.012 176.008 176.094 -0.124 0.000 1.040 431 V CA -0.637 61.464 62.300 -0.331 0.000 0.913 431 V CB 1.900 33.349 31.823 -0.623 0.000 0.992 431 V HN 1.092 nan 8.190 nan 0.000 0.449 432 S N 4.508 120.181 115.700 -0.046 0.000 2.652 432 S HA 0.460 4.931 4.470 0.001 0.000 0.252 432 S C 0.057 174.700 174.600 0.072 0.000 1.219 432 S CA -0.388 57.820 58.200 0.014 0.000 1.151 432 S CB -0.257 62.952 63.200 0.017 0.000 1.080 432 S HN 1.014 nan 8.310 nan 0.000 0.481 433 N N 2.519 121.263 118.700 0.073 0.000 1.293 433 N HA -0.240 4.501 4.740 0.001 0.000 0.140 433 N C 0.038 175.667 175.510 0.199 0.000 0.753 433 N CA 1.728 54.835 53.050 0.095 0.000 0.979 433 N CB -0.609 37.910 38.487 0.053 0.000 1.228 433 N HN 0.608 nan 8.380 nan 0.000 0.509 434 K N 1.238 121.718 120.400 0.133 0.000 2.404 434 K HA 0.122 4.442 4.320 0.001 0.000 0.194 434 K C 0.559 177.263 176.600 0.172 0.000 1.023 434 K CA 0.889 57.219 56.287 0.072 0.000 1.094 434 K CB 0.214 32.670 32.500 -0.073 0.000 0.841 434 K HN 0.680 nan 8.250 nan 0.000 0.523 435 T N -1.932 112.802 114.554 0.301 0.000 2.940 435 T HA 0.793 5.144 4.350 0.001 0.000 0.288 435 T C -0.507 174.379 174.700 0.309 0.000 1.045 435 T CA -0.850 61.424 62.100 0.290 0.000 1.018 435 T CB 2.277 71.216 68.868 0.118 0.000 1.151 435 T HN 0.128 nan 8.240 nan 0.000 0.529 436 A N 0.468 123.415 122.820 0.212 0.000 2.527 436 A HA 0.856 5.176 4.320 0.001 0.000 0.293 436 A C -0.222 177.370 177.584 0.015 0.000 1.117 436 A CA -0.775 51.272 52.037 0.017 0.000 0.723 436 A CB 1.710 20.650 19.000 -0.101 0.000 1.313 436 A HN 1.239 nan 8.150 nan 0.000 0.411 437 T N 0.765 115.307 114.554 -0.019 0.000 2.861 437 T HA 0.629 4.980 4.350 0.001 0.000 0.287 437 T C -1.094 173.591 174.700 -0.024 0.000 1.003 437 T CA -0.439 61.632 62.100 -0.049 0.000 0.977 437 T CB 0.317 69.125 68.868 -0.101 0.000 0.996 437 T HN 0.546 nan 8.240 nan 0.000 0.448 438 L N 5.433 126.619 121.223 -0.060 0.000 2.309 438 L HA 0.574 4.915 4.340 0.001 0.000 0.282 438 L C 0.664 177.511 176.870 -0.038 0.000 1.036 438 L CA -1.085 53.777 54.840 0.036 0.000 0.806 438 L CB 1.300 43.336 42.059 -0.038 0.000 1.220 438 L HN 0.690 nan 8.230 nan 0.000 0.429 439 H N 0.725 119.849 119.070 0.091 0.000 2.649 439 H HA 0.285 4.842 4.556 0.001 0.000 0.337 439 H C -0.269 175.130 175.328 0.119 0.000 1.282 439 H CA -0.992 55.096 56.048 0.067 0.000 1.333 439 H CB 1.713 31.475 29.762 -0.001 0.000 1.787 439 H HN 0.469 nan 8.280 nan 0.000 0.632 440 S N 3.590 119.393 115.700 0.172 0.000 2.596 440 S HA 0.003 4.474 4.470 0.001 0.000 0.298 440 S C -1.985 172.543 174.600 -0.119 0.000 1.255 440 S CA -0.859 57.381 58.200 0.066 0.000 1.083 440 S CB -0.023 63.194 63.200 0.029 0.000 0.837 440 S HN 0.380 nan 8.310 nan 0.000 0.499 441 P HA 0.087 nan 4.420 nan 0.000 0.271 441 P C -0.893 176.157 177.300 -0.418 0.000 1.218 441 P CA -0.245 62.543 63.100 -0.520 0.000 0.780 441 P CB 0.360 31.357 31.700 -1.172 0.000 0.901 442 Y N 0.870 121.031 120.300 -0.231 0.000 2.346 442 Y HA 0.287 4.838 4.550 0.001 0.000 0.330 442 Y C 1.429 177.029 175.900 -0.500 0.000 1.178 442 Y CA 0.744 58.658 58.100 -0.310 0.000 1.331 442 Y CB 0.651 39.021 38.460 -0.150 0.000 1.253 442 Y HN 0.329 nan 8.280 nan 0.000 0.529 443 T N 0.302 114.549 114.554 -0.512 0.000 2.861 443 T HA 0.668 5.018 4.350 0.001 0.000 0.287 443 T C -1.131 173.125 174.700 -0.740 0.000 1.003 443 T CA -0.854 60.996 62.100 -0.417 0.000 0.977 443 T CB 0.703 69.546 68.868 -0.042 0.000 0.996 443 T HN 0.267 nan 8.240 nan 0.000 0.448 444 F N 2.485 122.429 119.950 -0.010 0.000 2.434 444 F HA 0.452 4.980 4.527 0.001 0.000 0.367 444 F C 1.355 177.140 175.800 -0.025 0.000 1.093 444 F CA -1.305 56.694 58.000 -0.000 0.000 1.085 444 F CB 0.849 39.852 39.000 0.005 0.000 1.322 444 F HN 0.539 nan 8.300 nan 0.000 0.452 445 N N 2.145 120.891 118.700 0.076 0.000 2.094 445 N HA -0.217 4.523 4.740 0.001 0.000 0.191 445 N C 2.020 177.582 175.510 0.087 0.000 1.023 445 N CA 1.825 54.910 53.050 0.057 0.000 0.857 445 N CB 0.166 38.713 38.487 0.100 0.000 1.013 445 N HN 0.664 nan 8.380 nan 0.000 0.426 446 A N -0.605 122.309 122.820 0.158 0.000 1.929 446 A HA -0.018 4.303 4.320 0.001 0.000 0.216 446 A C 0.878 178.541 177.584 0.131 0.000 1.176 446 A CA 0.322 52.468 52.037 0.182 0.000 0.628 446 A CB -0.572 18.599 19.000 0.284 0.000 0.816 446 A HN 0.343 nan 8.150 nan 0.000 0.444 447 F N 3.406 123.217 119.950 -0.231 0.000 2.651 447 F HA 0.216 4.743 4.527 0.001 0.000 0.367 447 F C 1.120 176.725 175.800 -0.324 0.000 1.225 447 F CA -0.235 57.367 58.000 -0.663 0.000 1.310 447 F CB -1.191 37.136 39.000 -1.122 0.000 1.724 447 F HN 0.213 nan 8.300 nan 0.000 0.662 448 T N 1.978 116.594 114.554 0.102 0.000 2.824 448 T HA 0.642 4.992 4.350 0.001 0.000 0.277 448 T C 0.038 174.777 174.700 0.065 0.000 0.975 448 T CA -0.958 61.156 62.100 0.024 0.000 0.966 448 T CB 1.930 70.802 68.868 0.008 0.000 1.054 448 T HN 0.514 nan 8.240 nan 0.000 0.533 449 R N 0.318 120.824 120.500 0.009 0.000 2.725 449 R HA 0.512 4.852 4.340 0.001 0.000 0.277 449 R C -3.454 172.857 176.300 0.018 0.000 0.987 449 R CA -2.421 53.696 56.100 0.028 0.000 0.901 449 R CB 0.778 31.081 30.300 0.005 0.000 1.207 449 R HN 0.500 nan 8.270 nan 0.000 0.463 450 P HA 0.350 nan 4.420 nan 0.000 0.275 450 P C -0.430 176.883 177.300 0.022 0.000 1.228 450 P CA 0.073 63.190 63.100 0.029 0.000 0.786 450 P CB 1.178 32.901 31.700 0.039 0.000 0.927 451 G N 0.556 109.370 108.800 0.023 0.000 2.703 451 G HA2 0.375 4.336 3.960 0.001 0.000 0.294 451 G HA3 0.375 4.336 3.960 0.001 0.000 0.294 451 G C -1.123 173.793 174.900 0.027 0.000 1.451 451 G CA -0.453 44.661 45.100 0.023 0.000 0.869 451 G HN 0.375 nan 8.290 nan 0.000 0.516 452 S N 0.067 115.783 115.700 0.027 0.000 2.576 452 S HA 0.319 4.789 4.470 0.001 0.000 0.276 452 S C 0.957 175.576 174.600 0.031 0.000 1.339 452 S CA -0.341 57.875 58.200 0.026 0.000 1.039 452 S CB 0.591 63.803 63.200 0.020 0.000 0.902 452 S HN 0.452 nan 8.310 nan 0.000 0.516 453 I N 4.062 124.650 120.570 0.030 0.000 2.752 453 I HA 0.068 4.238 4.170 0.001 0.000 0.287 453 I C -1.069 175.070 176.117 0.036 0.000 1.188 453 I CA -1.111 60.210 61.300 0.034 0.000 1.427 453 I CB 0.200 38.217 38.000 0.029 0.000 1.365 453 I HN 0.521 nan 8.210 nan 0.000 0.585 454 P HA 0.157 nan 4.420 nan 0.000 0.249 454 P C -0.200 177.143 177.300 0.073 0.000 1.544 454 P CA 0.017 63.150 63.100 0.055 0.000 0.932 454 P CB -0.191 31.544 31.700 0.058 0.000 1.524 455 c N 0.537 119.179 118.600 0.070 0.000 2.534 455 c HA 0.291 4.862 4.570 0.001 0.000 0.285 455 c C 0.780 174.903 174.090 0.055 0.000 1.505 455 c CA -0.478 55.902 56.329 0.085 0.000 1.715 455 c CB -1.312 41.253 42.510 0.090 0.000 2.935 455 c HN 0.313 nan 8.230 nan 0.000 0.540 456 Q N 0.716 120.545 119.800 0.047 0.000 2.414 456 Q HA 0.549 4.889 4.340 0.001 0.000 0.206 456 Q C 1.469 177.483 176.000 0.024 0.000 1.058 456 Q CA 0.093 55.916 55.803 0.033 0.000 1.025 456 Q CB 0.417 29.174 28.738 0.032 0.000 1.196 456 Q HN 0.319 nan 8.270 nan 0.000 0.586 457 A N 0.341 123.172 122.820 0.018 0.000 2.070 457 A HA -0.159 4.161 4.320 0.001 0.000 0.220 457 A C 1.758 179.343 177.584 0.001 0.000 1.159 457 A CA 1.705 53.745 52.037 0.006 0.000 0.656 457 A CB -0.836 18.174 19.000 0.017 0.000 0.800 457 A HN 0.696 nan 8.150 nan 0.000 0.453 458 S N -1.024 114.686 115.700 0.016 0.000 2.540 458 S HA 0.552 5.023 4.470 0.001 0.000 0.218 458 S C 0.894 175.513 174.600 0.032 0.000 0.977 458 S CA 0.308 58.521 58.200 0.021 0.000 0.918 458 S CB -0.487 62.730 63.200 0.027 0.000 0.806 458 S HN 0.913 nan 8.310 nan 0.000 0.496 459 A N 2.768 125.613 122.820 0.041 0.000 2.584 459 A HA 0.271 4.592 4.320 0.001 0.000 0.239 459 A C 1.272 178.914 177.584 0.096 0.000 1.043 459 A CA 0.012 52.093 52.037 0.074 0.000 0.756 459 A CB -0.011 19.049 19.000 0.100 0.000 0.963 459 A HN 0.758 nan 8.150 nan 0.000 0.511 460 R N 0.917 121.481 120.500 0.107 0.000 2.487 460 R HA 0.256 4.596 4.340 0.001 0.000 0.272 460 R C -0.294 176.090 176.300 0.140 0.000 0.928 460 R CA -0.055 56.126 56.100 0.134 0.000 1.077 460 R CB -0.282 30.074 30.300 0.093 0.000 1.265 460 R HN 0.494 nan 8.270 nan 0.000 0.537 461 c N 2.514 121.167 118.600 0.087 0.000 2.376 461 c HA 0.535 5.105 4.570 0.001 0.000 0.335 461 c C -2.431 171.525 174.090 -0.223 0.000 1.229 461 c CA -1.912 54.406 56.329 -0.019 0.000 1.867 461 c CB 1.908 44.426 42.510 0.013 0.000 2.319 461 c HN 0.172 nan 8.230 nan 0.000 0.515 462 P HA 0.212 nan 4.420 nan 0.000 0.268 462 P C -0.451 176.517 177.300 -0.552 0.000 1.204 462 P CA 0.586 62.913 63.100 -1.290 0.000 0.768 462 P CB 0.443 31.604 31.700 -0.899 0.000 0.842 463 N N 0.141 118.653 118.700 -0.314 0.000 3.020 463 N HA 0.222 4.962 4.740 0.001 0.000 0.248 463 N C -1.397 174.150 175.510 0.061 0.000 1.480 463 N CA -0.532 52.478 53.050 -0.067 0.000 0.874 463 N CB 1.632 40.129 38.487 0.016 0.000 1.433 463 N HN 0.134 nan 8.380 nan 0.000 0.530 464 S N 0.292 116.008 115.700 0.027 0.000 2.457 464 S HA 0.770 5.240 4.470 0.001 0.000 0.289 464 S C -0.374 174.257 174.600 0.050 0.000 1.163 464 S CA -0.291 57.934 58.200 0.042 0.000 1.078 464 S CB -0.803 62.407 63.200 0.016 0.000 0.987 464 S HN 0.613 nan 8.310 nan 0.000 0.482 465 c N 1.985 120.621 118.600 0.059 0.000 3.275 465 c HA 0.656 5.227 4.570 0.001 0.000 0.345 465 c C -1.233 172.889 174.090 0.053 0.000 1.257 465 c CA -0.885 55.472 56.329 0.047 0.000 1.203 465 c CB 0.278 42.822 42.510 0.057 0.000 1.492 465 c HN 0.514 nan 8.230 nan 0.000 0.484 466 V N 1.912 121.850 119.914 0.039 0.000 2.380 466 V HA 0.680 4.801 4.120 0.001 0.000 0.268 466 V C 0.311 176.430 176.094 0.041 0.000 1.008 466 V CA 0.694 63.035 62.300 0.068 0.000 0.823 466 V CB 0.411 32.291 31.823 0.095 0.000 1.053 466 V HN 1.244 nan 8.190 nan 0.000 0.446 467 T N 2.041 116.617 114.554 0.036 0.000 2.544 467 T HA 0.847 5.197 4.350 0.001 0.000 0.244 467 T C 0.390 175.097 174.700 0.012 0.000 0.829 467 T CA 0.763 62.877 62.100 0.023 0.000 1.210 467 T CB 1.268 70.150 68.868 0.022 0.000 1.487 467 T HN 1.690 nan 8.240 nan 0.000 0.488 468 G N -0.192 108.611 108.800 0.005 0.000 2.796 468 G HA2 0.078 4.038 3.960 0.001 0.000 0.226 468 G HA3 0.078 4.038 3.960 0.001 0.000 0.226 468 G C -0.700 174.188 174.900 -0.020 0.000 1.381 468 G CA -0.186 44.909 45.100 -0.008 0.000 0.867 468 G HN 1.496 nan 8.290 nan 0.000 0.552 469 V N -0.231 119.669 119.914 -0.022 0.000 2.932 469 V HA 0.618 4.739 4.120 0.001 0.000 0.307 469 V C -0.649 175.453 176.094 0.012 0.000 1.147 469 V CA -0.881 61.394 62.300 -0.041 0.000 0.951 469 V CB 1.886 33.693 31.823 -0.027 0.000 1.031 469 V HN 1.595 nan 8.190 nan 0.000 0.426 470 Y N 5.150 125.367 120.300 -0.138 0.000 2.537 470 Y HA 0.524 5.075 4.550 0.001 0.000 0.339 470 Y C 0.588 176.549 175.900 0.101 0.000 1.066 470 Y CA 0.688 58.821 58.100 0.054 0.000 1.357 470 Y CB 0.664 39.160 38.460 0.059 0.000 1.175 470 Y HN 0.746 nan 8.280 nan 0.000 0.525 471 T N 2.992 117.556 114.554 0.016 0.000 3.223 471 T HA 0.257 4.607 4.350 0.001 0.000 0.334 471 T C -1.172 173.256 174.700 -0.454 0.000 0.940 471 T CA -1.051 61.068 62.100 0.031 0.000 1.272 471 T CB -0.239 68.735 68.868 0.176 0.000 0.982 471 T HN 0.602 nan 8.240 nan 0.000 0.512 472 D N 2.551 122.526 120.400 -0.708 0.000 2.341 472 D HA 0.481 5.122 4.640 0.001 0.000 0.245 472 D C -2.525 173.473 176.300 -0.504 0.000 1.106 472 D CA -1.884 51.346 54.000 -1.283 0.000 0.905 472 D CB 0.822 41.047 40.800 -0.957 0.000 1.202 472 D HN 0.306 nan 8.370 nan 0.000 0.426 473 P HA 0.195 nan 4.420 nan 0.000 0.304 473 P C -1.673 175.539 177.300 -0.146 0.000 1.360 473 P CA -0.722 62.247 63.100 -0.218 0.000 0.869 473 P CB 0.633 31.991 31.700 -0.570 0.000 0.988 474 Y N 5.669 125.934 120.300 -0.058 0.000 2.341 474 Y HA 0.357 4.907 4.550 0.001 0.000 0.340 474 Y C -2.109 173.712 175.900 -0.132 0.000 0.997 474 Y CA -2.372 55.712 58.100 -0.027 0.000 1.149 474 Y CB 1.042 39.590 38.460 0.147 0.000 1.171 474 Y HN 0.289 nan 8.280 nan 0.000 0.494 475 P HA -0.073 nan 4.420 nan 0.000 0.260 475 P C -0.325 176.866 177.300 -0.181 0.000 1.207 475 P CA 0.603 63.336 63.100 -0.611 0.000 0.780 475 P CB 0.710 31.940 31.700 -0.783 0.000 0.789 476 L N 5.468 126.579 121.223 -0.188 0.000 2.590 476 L HA 0.363 4.703 4.340 0.001 0.000 0.181 476 L C 0.436 177.276 176.870 -0.050 0.000 1.134 476 L CA 0.969 55.814 54.840 0.009 0.000 0.850 476 L CB 0.035 42.095 42.059 0.001 0.000 1.172 476 L HN 0.117 nan 8.230 nan 0.000 0.498 477 I N 0.545 120.946 120.570 -0.281 0.000 2.331 477 I HA 0.263 4.434 4.170 0.001 0.000 0.292 477 I C -0.994 174.906 176.117 -0.361 0.000 0.998 477 I CA -0.336 60.801 61.300 -0.272 0.000 1.267 477 I CB 1.028 38.793 38.000 -0.391 0.000 1.386 477 I HN -0.015 nan 8.210 nan 0.000 0.476 478 F N 4.319 124.193 119.950 -0.127 0.000 2.618 478 F HA 0.509 5.036 4.527 0.001 0.000 0.332 478 F C -0.132 175.637 175.800 -0.051 0.000 1.061 478 F CA -0.700 57.280 58.000 -0.032 0.000 0.974 478 F CB 0.983 40.031 39.000 0.080 0.000 1.310 478 F HN 0.187 nan 8.300 nan 0.000 0.491 479 Y N 0.499 120.940 120.300 0.235 0.000 2.340 479 Y HA 0.352 4.902 4.550 0.001 0.000 0.327 479 Y C 1.671 177.614 175.900 0.071 0.000 1.321 479 Y CA -0.331 57.840 58.100 0.117 0.000 1.433 479 Y CB 0.780 39.294 38.460 0.089 0.000 1.373 479 Y HN 0.412 nan 8.280 nan 0.000 0.538 480 R N 0.308 120.930 120.500 0.204 0.000 2.115 480 R HA -0.153 4.188 4.340 0.001 0.000 0.230 480 R C 0.951 177.111 176.300 -0.233 0.000 1.111 480 R CA 1.464 57.565 56.100 0.001 0.000 0.976 480 R CB -0.352 29.955 30.300 0.012 0.000 0.870 480 R HN 0.678 nan 8.270 nan 0.000 0.445 481 N N 0.075 118.712 118.700 -0.107 0.000 2.485 481 N HA -0.114 4.626 4.740 0.001 0.000 0.199 481 N C -0.320 175.138 175.510 -0.087 0.000 1.236 481 N CA 0.409 53.349 53.050 -0.183 0.000 0.852 481 N CB -0.206 38.234 38.487 -0.078 0.000 1.018 481 N HN 0.249 nan 8.380 nan 0.000 0.457 482 H N -3.430 115.758 119.070 0.197 0.000 3.631 482 H HA -0.163 4.394 4.556 0.001 0.000 0.202 482 H C -0.574 175.015 175.328 0.435 0.000 1.029 482 H CA 1.274 57.467 56.048 0.243 0.000 1.208 482 H CB -2.542 27.278 29.762 0.097 0.000 1.124 482 H HN 0.319 nan 8.280 nan 0.000 0.329 483 T N 3.065 117.902 114.554 0.471 0.000 2.817 483 T HA 0.233 4.583 4.350 0.001 0.000 0.295 483 T C 0.934 175.909 174.700 0.459 0.000 0.958 483 T CA -0.466 61.928 62.100 0.490 0.000 1.157 483 T CB 0.512 69.598 68.868 0.363 0.000 0.898 483 T HN 0.156 nan 8.240 nan 0.000 0.536 484 L N 4.711 126.061 121.223 0.213 0.000 2.559 484 L HA 0.146 4.486 4.340 0.001 0.000 0.274 484 L C 1.282 177.978 176.870 -0.291 0.000 1.205 484 L CA 0.784 55.328 54.840 -0.493 0.000 0.907 484 L CB 0.152 41.576 42.059 -1.058 0.000 1.153 484 L HN 0.628 nan 8.230 nan 0.000 0.490 485 R N 2.704 123.004 120.500 -0.332 0.000 2.225 485 R HA 0.374 4.714 4.340 0.001 0.000 0.194 485 R C 0.263 176.488 176.300 -0.124 0.000 0.949 485 R CA 0.425 56.408 56.100 -0.194 0.000 1.088 485 R CB 0.541 30.603 30.300 -0.397 0.000 1.106 485 R HN 0.824 nan 8.270 nan 0.000 0.566 486 G N 0.398 109.068 108.800 -0.218 0.000 2.696 486 G HA2 0.488 4.449 3.960 0.001 0.000 0.295 486 G HA3 0.488 4.449 3.960 0.001 0.000 0.295 486 G C -1.376 173.403 174.900 -0.201 0.000 1.398 486 G CA -0.395 44.646 45.100 -0.098 0.000 0.920 486 G HN 0.080 nan 8.290 nan 0.000 0.492 487 V N -1.145 118.681 119.914 -0.147 0.000 3.040 487 V HA 0.890 5.011 4.120 0.001 0.000 0.312 487 V C -1.142 175.000 176.094 0.080 0.000 1.115 487 V CA -1.340 60.855 62.300 -0.176 0.000 0.998 487 V CB 1.833 33.329 31.823 -0.546 0.000 1.042 487 V HN 0.903 nan 8.190 nan 0.000 0.433 488 F N 1.428 121.394 119.950 0.026 0.000 2.480 488 F HA 0.982 5.510 4.527 0.001 0.000 0.329 488 F C 0.237 176.155 175.800 0.196 0.000 1.091 488 F CA 0.453 58.495 58.000 0.070 0.000 0.972 488 F CB 1.780 40.789 39.000 0.015 0.000 1.150 488 F HN 1.160 nan 8.300 nan 0.000 0.467 489 G N 2.101 110.301 108.800 -1.001 0.000 2.556 489 G HA2 0.391 4.351 3.960 0.001 0.000 0.294 489 G HA3 0.391 4.351 3.960 0.001 0.000 0.294 489 G C -1.822 172.650 174.900 -0.713 0.000 1.516 489 G CA -0.884 43.861 45.100 -0.592 0.000 0.824 489 G HN 0.602 nan 8.290 nan 0.000 0.535 490 T N 2.338 116.698 114.554 -0.322 0.000 2.811 490 T HA 0.446 4.797 4.350 0.001 0.000 0.309 490 T C 0.804 175.465 174.700 -0.066 0.000 1.005 490 T CA -0.189 61.817 62.100 -0.156 0.000 0.955 490 T CB 0.085 68.972 68.868 0.031 0.000 0.970 490 T HN 0.653 nan 8.240 nan 0.000 0.496 491 M N 2.470 121.960 119.600 -0.183 0.000 2.291 491 M HA 0.569 5.049 4.480 0.001 0.000 0.324 491 M C -0.741 175.582 176.300 0.039 0.000 1.148 491 M CA -0.611 54.665 55.300 -0.040 0.000 1.104 491 M CB 0.687 33.148 32.600 -0.231 0.000 1.483 491 M HN 0.207 nan 8.290 nan 0.000 0.467 492 L N 2.123 123.395 121.223 0.082 0.000 2.270 492 L HA 0.233 4.574 4.340 0.001 0.000 0.286 492 L C -0.268 176.639 176.870 0.061 0.000 1.059 492 L CA -0.361 54.523 54.840 0.074 0.000 0.839 492 L CB 0.283 42.389 42.059 0.079 0.000 1.221 492 L HN 0.792 nan 8.230 nan 0.000 0.431 493 D N 2.755 123.187 120.400 0.053 0.000 2.545 493 D HA 0.105 4.746 4.640 0.001 0.000 0.227 493 D C -0.215 176.113 176.300 0.046 0.000 1.150 493 D CA 0.500 54.529 54.000 0.047 0.000 1.046 493 D CB 0.378 41.204 40.800 0.042 0.000 1.098 493 D HN 0.428 nan 8.370 nan 0.000 0.502 494 S N 1.730 117.458 115.700 0.046 0.000 2.556 494 S HA 0.268 4.739 4.470 0.001 0.000 0.271 494 S C 0.619 175.242 174.600 0.038 0.000 1.135 494 S CA -0.644 57.581 58.200 0.042 0.000 0.858 494 S CB 1.828 65.057 63.200 0.047 0.000 1.114 494 S HN 0.138 nan 8.310 nan 0.000 0.468 495 E N 1.548 121.768 120.200 0.033 0.000 2.060 495 E HA 0.149 4.499 4.350 0.001 0.000 0.189 495 E C 1.412 178.030 176.600 0.029 0.000 0.974 495 E CA 1.624 58.042 56.400 0.030 0.000 0.808 495 E CB 0.091 29.807 29.700 0.027 0.000 0.768 495 E HN 0.690 nan 8.360 nan 0.000 0.453 496 Q N -1.331 118.487 119.800 0.030 0.000 2.459 496 Q HA 0.422 4.762 4.340 0.001 0.000 0.260 496 Q C -0.251 175.769 176.000 0.034 0.000 0.828 496 Q CA 0.295 56.116 55.803 0.030 0.000 0.987 496 Q CB 1.086 29.840 28.738 0.027 0.000 1.216 496 Q HN 0.140 nan 8.270 nan 0.000 0.558 497 A N 1.300 124.142 122.820 0.037 0.000 2.327 497 A HA 0.380 4.700 4.320 0.001 0.000 0.283 497 A C -0.285 177.333 177.584 0.056 0.000 1.127 497 A CA -0.305 51.759 52.037 0.045 0.000 0.810 497 A CB 0.354 19.379 19.000 0.043 0.000 1.066 497 A HN 0.161 nan 8.150 nan 0.000 0.492 498 R N 1.017 121.559 120.500 0.070 0.000 3.206 498 R HA 0.256 4.597 4.340 0.001 0.000 0.209 498 R C -0.993 175.372 176.300 0.109 0.000 1.632 498 R CA 0.188 56.340 56.100 0.087 0.000 1.234 498 R CB -0.988 29.375 30.300 0.106 0.000 1.270 498 R HN 0.572 nan 8.270 nan 0.000 0.665 499 L N -2.488 118.788 121.223 0.088 0.000 2.720 499 L HA 0.411 4.751 4.340 0.001 0.000 0.261 499 L C -0.233 176.684 176.870 0.078 0.000 1.046 499 L CA -1.213 53.681 54.840 0.090 0.000 0.886 499 L CB 1.116 43.220 42.059 0.075 0.000 1.493 499 L HN 0.421 nan 8.230 nan 0.000 0.407 500 N N -0.067 118.681 118.700 0.079 0.000 2.688 500 N HA -0.093 4.648 4.740 0.001 0.000 0.261 500 N C -2.484 173.072 175.510 0.077 0.000 1.116 500 N CA -0.008 53.085 53.050 0.072 0.000 0.689 500 N CB -0.219 38.302 38.487 0.057 0.000 0.882 500 N HN 0.669 nan 8.380 nan 0.000 0.554 501 P HA 0.288 nan 4.420 nan 0.000 0.271 501 P C -1.106 176.255 177.300 0.102 0.000 1.216 501 P CA 0.056 63.214 63.100 0.096 0.000 0.771 501 P CB 1.274 33.038 31.700 0.108 0.000 0.864 502 A N 2.160 125.025 122.820 0.075 0.000 2.456 502 A HA 0.525 4.846 4.320 0.001 0.000 0.288 502 A C -0.453 177.128 177.584 -0.005 0.000 1.042 502 A CA -0.401 51.670 52.037 0.057 0.000 0.738 502 A CB 0.859 19.873 19.000 0.024 0.000 1.266 502 A HN 0.328 nan 8.150 nan 0.000 0.407 503 S N 0.664 116.379 115.700 0.026 0.000 2.565 503 S HA 0.812 5.282 4.470 0.001 0.000 0.274 503 S C 0.324 174.797 174.600 -0.212 0.000 1.309 503 S CA 0.388 58.534 58.200 -0.090 0.000 1.043 503 S CB 1.272 64.608 63.200 0.227 0.000 0.939 503 S HN 1.949 nan 8.310 nan 0.000 0.504 504 A N 2.240 124.764 122.820 -0.495 0.000 2.566 504 A HA 0.651 4.971 4.320 0.001 0.000 0.290 504 A C -1.528 175.430 177.584 -1.043 0.000 1.071 504 A CA -0.653 50.980 52.037 -0.673 0.000 0.658 504 A CB 0.694 19.211 19.000 -0.804 0.000 1.285 504 A HN 0.555 nan 8.150 nan 0.000 0.427 505 V N 0.881 120.321 119.914 -0.790 0.000 2.427 505 V HA 0.702 4.823 4.120 0.001 0.000 0.286 505 V C -1.186 174.475 176.094 -0.722 0.000 1.034 505 V CA -0.098 61.886 62.300 -0.527 0.000 0.893 505 V CB 0.658 32.416 31.823 -0.108 0.000 0.982 505 V HN 0.621 nan 8.190 nan 0.000 0.452 506 F N 2.646 122.559 119.950 -0.062 0.000 2.551 506 F HA 0.658 5.185 4.527 0.001 0.000 0.316 506 F C 0.145 176.023 175.800 0.131 0.000 1.089 506 F CA -1.319 56.697 58.000 0.026 0.000 0.915 506 F CB 1.315 40.352 39.000 0.061 0.000 1.186 506 F HN 0.605 nan 8.300 nan 0.000 0.456 507 D N -0.560 120.040 120.400 0.334 0.000 2.509 507 D HA 0.248 4.888 4.640 0.001 0.000 0.275 507 D C 1.231 177.713 176.300 0.305 0.000 1.189 507 D CA -0.072 54.095 54.000 0.277 0.000 1.098 507 D CB -0.418 40.444 40.800 0.103 0.000 1.177 507 D HN 0.360 nan 8.370 nan 0.000 0.599 508 S N -1.985 113.742 115.700 0.046 0.000 2.428 508 S HA -0.103 4.368 4.470 0.001 0.000 0.230 508 S C 1.610 176.139 174.600 -0.118 0.000 1.014 508 S CA 1.612 59.735 58.200 -0.129 0.000 0.957 508 S CB -1.025 62.062 63.200 -0.188 0.000 0.784 508 S HN 0.739 nan 8.310 nan 0.000 0.499 509 T N -3.180 111.309 114.554 -0.108 0.000 2.964 509 T HA 0.412 4.762 4.350 0.001 0.000 0.250 509 T C 0.660 175.388 174.700 0.047 0.000 0.982 509 T CA 0.059 62.077 62.100 -0.136 0.000 0.959 509 T CB 0.223 68.807 68.868 -0.474 0.000 1.141 509 T HN 0.254 nan 8.240 nan 0.000 0.494 510 S N 0.837 116.589 115.700 0.085 0.000 2.810 510 S HA 0.821 5.291 4.470 0.001 0.000 0.315 510 S C -0.920 173.779 174.600 0.166 0.000 1.138 510 S CA -1.152 57.117 58.200 0.116 0.000 0.889 510 S CB 2.038 65.278 63.200 0.067 0.000 1.236 510 S HN 0.783 nan 8.310 nan 0.000 0.548 511 R N -0.510 120.047 120.500 0.095 0.000 2.808 511 R HA 0.757 5.097 4.340 0.001 0.000 0.272 511 R C -0.382 175.852 176.300 -0.109 0.000 0.995 511 R CA -0.736 55.342 56.100 -0.037 0.000 0.917 511 R CB 1.199 31.510 30.300 0.017 0.000 1.217 511 R HN 0.674 nan 8.270 nan 0.000 0.471 512 S N 0.777 116.351 115.700 -0.211 0.000 2.646 512 S HA 0.285 4.756 4.470 0.001 0.000 0.273 512 S C 0.110 174.636 174.600 -0.123 0.000 1.168 512 S CA -0.956 57.172 58.200 -0.121 0.000 1.013 512 S CB 0.496 63.669 63.200 -0.045 0.000 1.098 512 S HN 0.695 nan 8.310 nan 0.000 0.544 513 R N 0.900 121.341 120.500 -0.098 0.000 2.458 513 R HA 0.209 4.549 4.340 0.001 0.000 0.303 513 R C 0.218 176.489 176.300 -0.048 0.000 1.013 513 R CA -0.203 55.835 56.100 -0.102 0.000 1.026 513 R CB -0.470 29.705 30.300 -0.209 0.000 0.948 513 R HN 0.690 nan 8.270 nan 0.000 0.417 514 I N 0.757 121.281 120.570 -0.077 0.000 2.662 514 I HA 0.302 4.472 4.170 0.001 0.000 0.291 514 I C -0.517 175.550 176.117 -0.083 0.000 1.046 514 I CA -0.383 60.863 61.300 -0.090 0.000 1.361 514 I CB 1.903 39.856 38.000 -0.078 0.000 1.429 514 I HN 0.361 nan 8.210 nan 0.000 0.558 515 T N 5.063 119.541 114.554 -0.126 0.000 2.963 515 T HA 0.365 4.716 4.350 0.001 0.000 0.343 515 T C -0.040 174.571 174.700 -0.148 0.000 1.146 515 T CA -0.547 61.410 62.100 -0.238 0.000 1.016 515 T CB 0.145 68.712 68.868 -0.503 0.000 1.046 515 T HN 0.535 nan 8.240 nan 0.000 0.496 516 R N 2.071 122.546 120.500 -0.041 0.000 2.484 516 R HA 0.130 4.470 4.340 0.001 0.000 0.293 516 R C 1.247 177.699 176.300 0.254 0.000 1.023 516 R CA -0.299 55.849 56.100 0.080 0.000 1.037 516 R CB 0.527 30.861 30.300 0.056 0.000 0.951 516 R HN 0.358 nan 8.270 nan 0.000 0.418 517 V N 1.518 121.651 119.914 0.366 0.000 2.295 517 V HA -0.210 3.910 4.120 0.001 0.000 0.246 517 V C 1.267 177.517 176.094 0.260 0.000 1.049 517 V CA 1.960 64.546 62.300 0.478 0.000 1.024 517 V CB -0.200 31.742 31.823 0.198 0.000 0.648 517 V HN 0.842 nan 8.190 nan 0.000 0.447 518 S N -2.671 113.122 115.700 0.155 0.000 3.813 518 S HA 0.370 4.841 4.470 0.001 0.000 0.309 518 S C -0.115 174.531 174.600 0.076 0.000 1.136 518 S CA 0.003 58.258 58.200 0.092 0.000 1.190 518 S CB 1.153 64.383 63.200 0.049 0.000 1.582 518 S HN 0.324 nan 8.310 nan 0.000 0.647 519 S N 1.318 117.053 115.700 0.059 0.000 2.634 519 S HA 0.290 4.760 4.470 0.001 0.000 0.261 519 S C 0.918 175.553 174.600 0.057 0.000 1.271 519 S CA -0.395 57.837 58.200 0.055 0.000 0.985 519 S CB 1.048 64.281 63.200 0.054 0.000 0.968 519 S HN 0.584 nan 8.310 nan 0.000 0.568 520 S N 0.857 116.586 115.700 0.049 0.000 2.607 520 S HA 0.010 4.480 4.470 0.001 0.000 0.224 520 S C 1.363 175.992 174.600 0.048 0.000 0.969 520 S CA 0.159 58.387 58.200 0.047 0.000 0.927 520 S CB -0.104 63.118 63.200 0.037 0.000 0.772 520 S HN 0.563 nan 8.310 nan 0.000 0.533 521 S N 0.947 116.677 115.700 0.050 0.000 2.535 521 S HA 0.076 4.547 4.470 0.001 0.000 0.214 521 S C 0.679 175.312 174.600 0.054 0.000 0.980 521 S CA -0.002 58.226 58.200 0.047 0.000 0.907 521 S CB 0.170 63.397 63.200 0.045 0.000 0.790 521 S HN 0.393 nan 8.310 nan 0.000 0.510 522 T N 4.105 118.699 114.554 0.067 0.000 2.784 522 T HA 0.131 4.481 4.350 0.001 0.000 0.291 522 T C 0.073 174.833 174.700 0.101 0.000 0.942 522 T CA 0.322 62.469 62.100 0.079 0.000 1.161 522 T CB 0.242 69.159 68.868 0.081 0.000 0.885 522 T HN 0.228 nan 8.240 nan 0.000 0.534 523 K N 2.125 122.590 120.400 0.109 0.000 2.174 523 K HA 0.654 4.975 4.320 0.001 0.000 0.275 523 K C -0.212 176.613 176.600 0.375 0.000 1.015 523 K CA -0.613 55.786 56.287 0.187 0.000 0.933 523 K CB 1.212 33.767 32.500 0.091 0.000 1.025 523 K HN 0.626 nan 8.250 nan 0.000 0.463 524 A N 1.044 124.071 122.820 0.345 0.000 2.414 524 A HA 0.675 4.995 4.320 0.001 0.000 0.306 524 A C -0.138 177.503 177.584 0.096 0.000 1.054 524 A CA -0.534 51.660 52.037 0.262 0.000 0.724 524 A CB 1.730 20.824 19.000 0.156 0.000 1.267 524 A HN 0.753 nan 8.150 nan 0.000 0.418 525 A N 0.572 123.292 122.820 -0.167 0.000 2.138 525 A HA 0.645 4.966 4.320 0.001 0.000 0.203 525 A C -0.169 177.270 177.584 -0.242 0.000 1.286 525 A CA 0.665 52.513 52.037 -0.315 0.000 0.929 525 A CB 0.329 18.911 19.000 -0.698 0.000 0.975 525 A HN 0.837 nan 8.150 nan 0.000 0.480 526 Y N -0.723 119.529 120.300 -0.081 0.000 2.552 526 Y HA 0.507 5.058 4.550 0.001 0.000 0.337 526 Y C -0.380 175.572 175.900 0.087 0.000 1.094 526 Y CA -0.450 57.672 58.100 0.037 0.000 1.028 526 Y CB 2.100 40.525 38.460 -0.058 0.000 1.321 526 Y HN 0.068 nan 8.280 nan 0.000 0.456 527 T N -0.945 113.833 114.554 0.373 0.000 3.031 527 T HA 0.506 4.857 4.350 0.001 0.000 0.305 527 T C -1.108 173.804 174.700 0.353 0.000 0.985 527 T CA -0.682 61.581 62.100 0.273 0.000 1.008 527 T CB 1.430 70.415 68.868 0.194 0.000 1.005 527 T HN 0.642 nan 8.240 nan 0.000 0.444 528 T N 2.667 117.394 114.554 0.288 0.000 2.815 528 T HA 0.636 4.986 4.350 0.001 0.000 0.289 528 T C -0.615 174.230 174.700 0.241 0.000 1.000 528 T CA -0.348 61.951 62.100 0.333 0.000 0.958 528 T CB 0.777 69.842 68.868 0.329 0.000 0.944 528 T HN 0.711 nan 8.240 nan 0.000 0.442 529 S N 3.334 119.197 115.700 0.271 0.000 2.501 529 S HA 0.749 5.220 4.470 0.001 0.000 0.301 529 S C -0.565 174.178 174.600 0.238 0.000 1.096 529 S CA -0.688 57.680 58.200 0.280 0.000 1.063 529 S CB 1.813 65.283 63.200 0.450 0.000 1.042 529 S HN 0.775 nan 8.310 nan 0.000 0.494 530 T N 1.881 116.438 114.554 0.004 0.000 3.031 530 T HA 0.383 4.733 4.350 0.001 0.000 0.305 530 T C -0.629 173.815 174.700 -0.426 0.000 0.985 530 T CA -0.448 61.419 62.100 -0.388 0.000 1.008 530 T CB 0.351 69.274 68.868 0.092 0.000 1.005 530 T HN 0.677 nan 8.240 nan 0.000 0.444 531 c N 3.903 121.959 118.600 -0.907 0.000 2.365 531 c HA 0.976 5.546 4.570 0.001 0.000 0.349 531 c C -0.179 173.875 174.090 -0.060 0.000 1.191 531 c CA -0.852 55.255 56.329 -0.370 0.000 2.114 531 c CB -0.506 41.853 42.510 -0.250 0.000 2.367 531 c HN 0.932 nan 8.230 nan 0.000 0.530 532 F N -0.558 119.358 119.950 -0.056 0.000 2.923 532 F HA 0.778 5.305 4.527 0.001 0.000 0.323 532 F C -0.977 174.887 175.800 0.107 0.000 1.189 532 F CA -1.238 56.788 58.000 0.042 0.000 0.930 532 F CB 1.205 40.221 39.000 0.027 0.000 1.414 532 F HN 0.501 nan 8.300 nan 0.000 0.496 533 K N 0.913 121.492 120.400 0.299 0.000 2.426 533 K HA 0.690 5.010 4.320 0.001 0.000 0.251 533 K C -1.659 175.117 176.600 0.294 0.000 0.941 533 K CA -0.950 55.447 56.287 0.183 0.000 0.808 533 K CB 2.550 35.113 32.500 0.105 0.000 1.265 533 K HN 0.890 nan 8.250 nan 0.000 0.432 534 V N 2.698 122.723 119.914 0.185 0.000 2.247 534 V HA 0.154 4.275 4.120 0.001 0.000 0.262 534 V C 1.271 177.358 176.094 -0.012 0.000 1.096 534 V CA -0.572 61.728 62.300 -0.000 0.000 0.895 534 V CB -0.004 31.782 31.823 -0.062 0.000 1.141 534 V HN 0.674 nan 8.190 nan 0.000 0.478 535 V N 1.498 121.410 119.914 -0.003 0.000 2.546 535 V HA -0.235 3.885 4.120 0.001 0.000 0.254 535 V C 2.424 178.506 176.094 -0.020 0.000 1.076 535 V CA 2.307 64.609 62.300 0.004 0.000 1.087 535 V CB -0.934 30.901 31.823 0.020 0.000 0.674 535 V HN 0.805 nan 8.190 nan 0.000 0.470 536 K N 1.390 121.753 120.400 -0.061 0.000 2.097 536 K HA -0.090 4.230 4.320 0.001 0.000 0.206 536 K C 1.833 178.412 176.600 -0.035 0.000 1.049 536 K CA 2.375 58.627 56.287 -0.057 0.000 0.933 536 K CB -0.746 31.694 32.500 -0.100 0.000 0.717 536 K HN 0.630 nan 8.250 nan 0.000 0.442 537 T N -0.496 114.041 114.554 -0.029 0.000 3.054 537 T HA 0.094 4.445 4.350 0.001 0.000 0.255 537 T C -0.087 174.615 174.700 0.003 0.000 1.035 537 T CA 0.283 62.380 62.100 -0.004 0.000 0.941 537 T CB -0.151 68.728 68.868 0.018 0.000 1.026 537 T HN 0.417 nan 8.240 nan 0.000 0.533 538 N N 1.525 120.227 118.700 0.004 0.000 2.725 538 N HA -0.170 4.570 4.740 0.001 0.000 0.249 538 N C -0.755 174.748 175.510 -0.012 0.000 1.103 538 N CA 0.747 53.800 53.050 0.004 0.000 0.707 538 N CB -1.095 37.393 38.487 0.002 0.000 1.043 538 N HN 0.455 nan 8.380 nan 0.000 0.553 539 K N -0.029 120.369 120.400 -0.004 0.000 2.159 539 K HA 0.396 4.716 4.320 0.001 0.000 0.266 539 K C -0.420 176.078 176.600 -0.170 0.000 0.975 539 K CA -0.546 55.676 56.287 -0.109 0.000 0.865 539 K CB 1.280 33.718 32.500 -0.104 0.000 1.087 539 K HN 0.031 nan 8.250 nan 0.000 0.446 540 T N 2.677 117.028 114.554 -0.338 0.000 2.767 540 T HA 0.351 4.702 4.350 0.001 0.000 0.288 540 T C -0.909 173.393 174.700 -0.663 0.000 0.963 540 T CA -0.339 61.553 62.100 -0.346 0.000 1.019 540 T CB 0.143 68.877 68.868 -0.223 0.000 0.923 540 T HN 0.271 nan 8.240 nan 0.000 0.468 541 Y N 0.314 120.249 120.300 -0.608 0.000 2.524 541 Y HA 0.563 5.114 4.550 0.001 0.000 0.344 541 Y C 0.033 175.440 175.900 -0.822 0.000 1.012 541 Y CA -1.084 56.577 58.100 -0.732 0.000 1.068 541 Y CB 1.604 39.535 38.460 -0.883 0.000 1.249 541 Y HN 0.563 nan 8.280 nan 0.000 0.468 542 c N 3.289 121.587 118.600 -0.503 0.000 2.346 542 c HA 0.486 5.057 4.570 0.001 0.000 0.326 542 c C -0.697 173.229 174.090 -0.273 0.000 1.224 542 c CA -0.925 55.048 56.329 -0.594 0.000 1.408 542 c CB 0.313 41.921 42.510 -1.503 0.000 2.089 542 c HN 0.665 nan 8.230 nan 0.000 0.456 543 L N 3.675 124.861 121.223 -0.063 0.000 2.290 543 L HA 0.623 4.964 4.340 0.001 0.000 0.284 543 L C 0.180 177.034 176.870 -0.027 0.000 1.078 543 L CA 0.948 55.758 54.840 -0.051 0.000 0.815 543 L CB 1.149 43.134 42.059 -0.123 0.000 1.162 543 L HN 0.652 nan 8.230 nan 0.000 0.435 544 S N 6.087 121.785 115.700 -0.003 0.000 2.733 544 S HA 0.590 5.060 4.470 0.001 0.000 0.307 544 S C -0.573 173.997 174.600 -0.051 0.000 1.127 544 S CA -0.610 57.647 58.200 0.094 0.000 1.097 544 S CB 0.166 63.535 63.200 0.282 0.000 1.003 544 S HN 0.566 nan 8.310 nan 0.000 0.477 545 I N 4.339 124.882 120.570 -0.044 0.000 2.304 545 I HA 0.543 4.714 4.170 0.001 0.000 0.291 545 I C 0.289 176.419 176.117 0.020 0.000 1.018 545 I CA -0.345 60.913 61.300 -0.070 0.000 1.260 545 I CB 1.220 39.205 38.000 -0.024 0.000 1.390 545 I HN 0.657 nan 8.210 nan 0.000 0.475 546 A N 5.649 128.461 122.820 -0.013 0.000 2.371 546 A HA 0.454 4.774 4.320 0.001 0.000 0.311 546 A C -0.448 177.160 177.584 0.040 0.000 1.068 546 A CA -0.602 51.461 52.037 0.042 0.000 0.744 546 A CB 1.203 20.225 19.000 0.037 0.000 1.239 546 A HN 0.737 nan 8.150 nan 0.000 0.435 547 E N 2.943 123.183 120.200 0.066 0.000 2.001 547 E HA 0.469 4.820 4.350 0.001 0.000 0.279 547 E C -0.498 176.180 176.600 0.130 0.000 1.045 547 E CA -0.238 56.182 56.400 0.033 0.000 0.833 547 E CB 0.077 29.735 29.700 -0.070 0.000 1.077 547 E HN 0.620 nan 8.360 nan 0.000 0.397 548 I N 0.794 121.504 120.570 0.233 0.000 3.067 548 I HA 0.734 4.904 4.170 0.001 0.000 0.312 548 I C -0.627 175.694 176.117 0.340 0.000 1.073 548 I CA -0.930 60.567 61.300 0.327 0.000 1.016 548 I CB 2.270 40.360 38.000 0.151 0.000 1.227 548 I HN 0.401 nan 8.210 nan 0.000 0.456 549 S N 1.500 117.312 115.700 0.186 0.000 2.565 549 S HA 0.378 4.848 4.470 0.001 0.000 0.274 549 S C -1.728 172.865 174.600 -0.013 0.000 1.144 549 S CA -0.971 57.225 58.200 -0.007 0.000 0.849 549 S CB 1.554 64.566 63.200 -0.314 0.000 1.103 549 S HN 0.947 nan 8.310 nan 0.000 0.455 550 N N 0.070 118.802 118.700 0.053 0.000 2.443 550 N HA 0.290 5.031 4.740 0.001 0.000 0.293 550 N C 1.481 177.007 175.510 0.027 0.000 1.159 550 N CA 0.101 53.219 53.050 0.113 0.000 0.904 550 N CB 2.075 40.778 38.487 0.359 0.000 1.214 550 N HN 0.900 nan 8.380 nan 0.000 0.513 551 T N 0.002 114.552 114.554 -0.006 0.000 2.822 551 T HA -0.172 4.178 4.350 0.001 0.000 0.270 551 T C 1.303 175.935 174.700 -0.113 0.000 1.064 551 T CA 1.422 63.483 62.100 -0.066 0.000 1.131 551 T CB -0.336 68.501 68.868 -0.053 0.000 0.858 551 T HN 0.526 nan 8.240 nan 0.000 0.483 552 L N -3.967 117.148 121.223 -0.180 0.000 3.439 552 L HA 0.620 4.961 4.340 0.001 0.000 0.313 552 L C 0.584 177.189 176.870 -0.441 0.000 1.292 552 L CA -0.537 54.123 54.840 -0.300 0.000 1.020 552 L CB -0.486 41.363 42.059 -0.349 0.000 1.424 552 L HN -0.076 nan 8.230 nan 0.000 0.612 553 F N 1.247 121.162 119.950 -0.058 0.000 2.678 553 F HA 0.763 5.290 4.527 0.001 0.000 0.305 553 F C 1.468 177.233 175.800 -0.058 0.000 1.090 553 F CA -0.008 57.961 58.000 -0.052 0.000 1.272 553 F CB 0.783 39.754 39.000 -0.048 0.000 1.060 553 F HN 0.349 nan 8.300 nan 0.000 0.576 554 G N -0.121 108.708 108.800 0.047 0.000 2.331 554 G HA2 -0.044 3.916 3.960 0.001 0.000 0.402 554 G HA3 -0.044 3.916 3.960 0.001 0.000 0.402 554 G C -0.853 174.019 174.900 -0.046 0.000 1.275 554 G CA -1.175 43.927 45.100 0.004 0.000 1.003 554 G HN -0.148 nan 8.290 nan 0.000 0.500 555 E N -0.703 119.471 120.200 -0.043 0.000 2.421 555 E HA 0.474 4.824 4.350 0.001 0.000 0.253 555 E C 0.200 176.781 176.600 -0.033 0.000 1.277 555 E CA -0.319 56.040 56.400 -0.068 0.000 0.968 555 E CB 0.261 29.959 29.700 -0.004 0.000 1.040 555 E HN 0.271 nan 8.360 nan 0.000 0.512 556 F N 0.883 120.835 119.950 0.003 0.000 2.545 556 F HA 0.033 4.561 4.527 0.001 0.000 0.348 556 F C 1.366 177.148 175.800 -0.031 0.000 1.163 556 F CA 0.704 58.705 58.000 0.002 0.000 1.331 556 F CB 0.355 39.365 39.000 0.018 0.000 1.138 556 F HN 0.264 nan 8.300 nan 0.000 0.602 557 R N 2.854 123.479 120.500 0.207 0.000 2.643 557 R HA 0.613 4.954 4.340 0.001 0.000 0.269 557 R C -1.942 174.373 176.300 0.026 0.000 1.037 557 R CA -0.830 55.298 56.100 0.046 0.000 0.894 557 R CB 1.095 31.398 30.300 0.005 0.000 1.238 557 R HN 0.595 nan 8.270 nan 0.000 0.459 558 I N 3.132 123.675 120.570 -0.045 0.000 2.371 558 I HA 0.269 4.440 4.170 0.001 0.000 0.290 558 I C 0.084 176.145 176.117 -0.094 0.000 1.028 558 I CA -0.872 60.406 61.300 -0.036 0.000 1.345 558 I CB 1.718 39.737 38.000 0.032 0.000 1.407 558 I HN 0.488 nan 8.210 nan 0.000 0.501 559 V N 5.323 125.170 119.914 -0.113 0.000 2.588 559 V HA 0.660 4.781 4.120 0.001 0.000 0.304 559 V C -2.765 173.157 176.094 -0.286 0.000 1.042 559 V CA -2.148 60.048 62.300 -0.173 0.000 0.877 559 V CB 1.711 33.507 31.823 -0.045 0.000 0.996 559 V HN 0.506 nan 8.190 nan 0.000 0.425 560 P HA 0.576 nan 4.420 nan 0.000 0.292 560 P C -1.191 175.817 177.300 -0.488 0.000 1.287 560 P CA -0.363 62.415 63.100 -0.536 0.000 0.800 560 P CB 1.779 32.988 31.700 -0.819 0.000 0.945 561 L N 3.868 124.880 121.223 -0.352 0.000 2.381 561 L HA 0.491 4.831 4.340 0.001 0.000 0.274 561 L C -0.258 176.539 176.870 -0.121 0.000 0.988 561 L CA -1.057 53.588 54.840 -0.325 0.000 0.824 561 L CB 2.165 43.838 42.059 -0.643 0.000 1.263 561 L HN 0.235 nan 8.230 nan 0.000 0.410 562 L N 4.056 125.278 121.223 -0.002 0.000 2.313 562 L HA 0.735 5.076 4.340 0.001 0.000 0.283 562 L C -0.892 176.112 176.870 0.223 0.000 1.013 562 L CA -0.328 54.570 54.840 0.096 0.000 0.816 562 L CB 1.875 43.999 42.059 0.108 0.000 1.236 562 L HN 0.362 nan 8.230 nan 0.000 0.419 563 V N 4.990 124.994 119.914 0.150 0.000 2.709 563 V HA 0.473 4.593 4.120 0.001 0.000 0.308 563 V C -0.523 175.504 176.094 -0.111 0.000 1.062 563 V CA -0.571 61.778 62.300 0.082 0.000 0.901 563 V CB 2.112 33.988 31.823 0.089 0.000 1.003 563 V HN 0.890 nan 8.190 nan 0.000 0.425 564 E N 4.993 125.086 120.200 -0.179 0.000 2.301 564 E HA 0.332 4.683 4.350 0.001 0.000 0.275 564 E C -0.936 175.382 176.600 -0.471 0.000 1.030 564 E CA -0.710 55.388 56.400 -0.503 0.000 0.852 564 E CB 1.151 30.518 29.700 -0.555 0.000 1.060 564 E HN 0.529 nan 8.360 nan 0.000 0.401 565 I N 5.822 126.090 120.570 -0.504 0.000 2.312 565 I HA 0.184 4.355 4.170 0.001 0.000 0.291 565 I C 0.307 176.218 176.117 -0.343 0.000 1.031 565 I CA -0.109 60.969 61.300 -0.370 0.000 1.293 565 I CB 0.189 38.036 38.000 -0.255 0.000 1.403 565 I HN 0.516 nan 8.210 nan 0.000 0.484 566 L N 5.685 126.616 121.223 -0.488 0.000 2.397 566 L HA 0.631 4.972 4.340 0.001 0.000 0.266 566 L C -0.152 176.542 176.870 -0.294 0.000 1.040 566 L CA -1.027 53.535 54.840 -0.464 0.000 0.800 566 L CB 1.194 42.824 42.059 -0.714 0.000 1.324 566 L HN 0.412 nan 8.230 nan 0.000 0.469 567 K N 0.822 121.114 120.400 -0.180 0.000 2.571 567 K HA 0.227 4.548 4.320 0.001 0.000 0.252 567 K C -1.486 175.046 176.600 -0.114 0.000 0.956 567 K CA -0.461 55.660 56.287 -0.276 0.000 0.822 567 K CB 0.986 33.114 32.500 -0.620 0.000 1.286 567 K HN 0.589 nan 8.250 nan 0.000 0.439 568 N N 4.219 122.869 118.700 -0.083 0.000 2.406 568 N HA 0.098 4.839 4.740 0.001 0.000 0.251 568 N C -0.775 174.663 175.510 -0.121 0.000 1.069 568 N CA -0.488 52.512 53.050 -0.082 0.000 0.947 568 N CB 1.305 39.723 38.487 -0.115 0.000 1.111 568 N HN 0.549 nan 8.380 nan 0.000 0.497 569 D N 2.742 123.085 120.400 -0.095 0.000 2.240 569 D HA -0.040 4.601 4.640 0.001 0.000 0.206 569 D C 1.935 178.197 176.300 -0.063 0.000 0.963 569 D CA 0.644 54.594 54.000 -0.084 0.000 0.863 569 D CB -0.118 40.642 40.800 -0.068 0.000 0.973 569 D HN 0.777 nan 8.370 nan 0.000 0.501 570 G N 1.597 110.363 108.800 -0.056 0.000 2.708 570 G HA2 -0.107 3.854 3.960 0.001 0.000 0.210 570 G HA3 -0.107 3.854 3.960 0.001 0.000 0.210 570 G C 1.830 176.700 174.900 -0.050 0.000 1.141 570 G CA 0.919 45.991 45.100 -0.047 0.000 0.788 570 G HN 0.310 nan 8.290 nan 0.000 0.531 571 V N -2.169 117.708 119.914 -0.061 0.000 2.358 571 V HA 0.280 4.400 4.120 0.001 0.000 0.246 571 V C 1.051 177.118 176.094 -0.046 0.000 1.047 571 V CA 1.512 63.776 62.300 -0.061 0.000 1.035 571 V CB -0.509 31.267 31.823 -0.077 0.000 0.658 571 V HN 0.352 nan 8.190 nan 0.000 0.452 572 R N 0.000 120.474 120.500 -0.043 0.000 2.786 572 R HA 0.000 4.340 4.340 0.001 0.000 0.208 572 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 572 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 572 R HN 0.000 nan 8.270 nan 0.000 0.535