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 3g1k_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVLKIISWNV NGLRAVHRKG FLKWFMEEKP DILCLQEIKA APEQLPRKLR DATA SEQUENCE HVEGYRSFFT PAERKGYSGV AMYTKVPPSS LREGFGVERF DTEGRIQIAD DATA SEQUENCE FDDFLLYNIY FPNGKMSEER LKYKLEFYDA FLEDVNRERD SGRNVIICGD DATA SEQUENCE FNTAHREIDL ARPKENSNVS GFLPVERAWI DKFIENGYVD TFRMFNSDPG DATA SEQUENCE QYTWWSYRTR ARERNVGWRL DYFFVNEEFK GKVKRSWILS DVMGSDHCPI DATA SEQUENCE GLEIEL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.617 177.584 0.055 0.000 1.274 2 A CA 0.000 52.070 52.037 0.055 0.000 0.836 2 A CB 0.000 19.040 19.000 0.066 0.000 0.831 3 V N 3.148 123.085 119.914 0.039 0.000 2.461 3 V HA 0.399 4.497 4.120 -0.036 0.000 0.275 3 V C -0.278 175.847 176.094 0.051 0.000 1.047 3 V CA -0.319 62.001 62.300 0.032 0.000 0.955 3 V CB 1.213 33.041 31.823 0.008 0.000 0.988 3 V HN 0.678 nan 8.190 nan 0.000 0.471 4 L N 5.715 126.972 121.223 0.056 0.000 2.305 4 L HA 0.534 4.853 4.340 -0.036 0.000 0.284 4 L C -0.110 176.791 176.870 0.052 0.000 1.013 4 L CA -0.434 54.449 54.840 0.071 0.000 0.819 4 L CB 1.730 43.850 42.059 0.102 0.000 1.227 4 L HN 0.623 nan 8.230 nan 0.000 0.417 5 K N 4.886 125.337 120.400 0.085 0.000 2.265 5 K HA 0.621 4.919 4.320 -0.036 0.000 0.267 5 K C -1.001 175.665 176.600 0.109 0.000 0.994 5 K CA -0.429 55.926 56.287 0.115 0.000 0.860 5 K CB 1.095 33.699 32.500 0.173 0.000 1.099 5 K HN 0.486 nan 8.250 nan 0.000 0.448 6 I N 5.568 126.163 120.570 0.042 0.000 2.433 6 I HA 0.380 4.529 4.170 -0.036 0.000 0.292 6 I C -0.400 175.816 176.117 0.164 0.000 1.001 6 I CA -1.051 60.322 61.300 0.120 0.000 1.119 6 I CB 1.536 39.614 38.000 0.131 0.000 1.289 6 I HN 0.405 nan 8.210 nan 0.000 0.438 7 I N 3.697 124.431 120.570 0.274 0.000 2.603 7 I HA 0.458 4.606 4.170 -0.036 0.000 0.300 7 I C -0.010 176.313 176.117 0.345 0.000 1.017 7 I CA -0.442 61.030 61.300 0.288 0.000 1.098 7 I CB 1.915 40.090 38.000 0.291 0.000 1.279 7 I HN 0.542 nan 8.210 nan 0.000 0.437 8 S N 5.184 121.051 115.700 0.279 0.000 2.571 8 S HA 0.672 5.120 4.470 -0.036 0.000 0.284 8 S C -2.185 172.539 174.600 0.206 0.000 1.128 8 S CA -0.377 57.922 58.200 0.165 0.000 0.970 8 S CB 1.361 64.503 63.200 -0.096 0.000 1.039 8 S HN 0.528 nan 8.310 nan 0.000 0.485 9 W N 5.556 126.833 121.300 -0.037 0.000 3.326 9 W HA 0.395 5.028 4.660 -0.045 0.000 0.333 9 W C -1.370 175.044 176.519 -0.175 0.000 1.108 9 W CA -1.076 56.221 57.345 -0.080 0.000 1.245 9 W CB 1.125 30.552 29.460 -0.055 0.000 1.331 9 W HN 0.709 nan 8.180 nan 0.000 0.464 10 N N 4.497 123.208 118.700 0.019 0.000 2.402 10 N HA 0.063 4.781 4.740 -0.036 0.000 0.259 10 N C 0.364 175.576 175.510 -0.495 0.000 1.167 10 N CA 0.292 53.069 53.050 -0.455 0.000 0.949 10 N CB 1.314 39.152 38.487 -1.081 0.000 1.212 10 N HN 0.364 nan 8.380 nan 0.000 0.493 11 V N 3.688 123.201 119.914 -0.668 0.000 3.306 11 V HA -0.077 4.022 4.120 -0.036 0.000 0.264 11 V C 0.751 176.561 176.094 -0.472 0.000 1.149 11 V CA 0.385 62.153 62.300 -0.886 0.000 1.143 11 V CB -1.395 29.875 31.823 -0.921 0.000 0.767 11 V HN 0.913 nan 8.190 nan 0.000 0.476 12 N N 0.896 119.403 118.700 -0.322 0.000 2.696 12 N HA -0.123 4.596 4.740 -0.036 0.000 0.256 12 N C 0.104 175.537 175.510 -0.128 0.000 1.031 12 N CA 1.143 54.106 53.050 -0.146 0.000 0.730 12 N CB -1.095 37.415 38.487 0.039 0.000 0.894 12 N HN 0.925 nan 8.380 nan 0.000 0.544 13 G N -0.152 108.534 108.800 -0.191 0.000 3.439 13 G HA2 -0.163 3.776 3.960 -0.036 0.000 0.684 13 G HA3 -0.163 3.776 3.960 -0.036 0.000 0.684 13 G C 0.534 175.316 174.900 -0.197 0.000 1.005 13 G CA -0.171 44.840 45.100 -0.149 0.000 0.837 13 G HN 0.575 nan 8.290 nan 0.000 0.470 14 L N 2.956 124.049 121.223 -0.216 0.000 1.994 14 L HA 0.058 4.377 4.340 -0.036 0.000 0.208 14 L C 2.942 179.712 176.870 -0.166 0.000 1.071 14 L CA 2.590 57.266 54.840 -0.274 0.000 0.745 14 L CB -0.479 41.445 42.059 -0.225 0.000 0.892 14 L HN 0.711 nan 8.230 nan 0.000 0.431 15 R N -0.597 119.852 120.500 -0.085 0.000 2.140 15 R HA -0.249 4.069 4.340 -0.036 0.000 0.250 15 R C 2.115 178.438 176.300 0.038 0.000 1.150 15 R CA 1.654 57.759 56.100 0.009 0.000 0.966 15 R CB -0.820 29.479 30.300 -0.001 0.000 0.869 15 R HN 0.565 nan 8.270 nan 0.000 0.445 16 A N 0.171 122.978 122.820 -0.021 0.000 1.898 16 A HA -0.099 4.199 4.320 -0.036 0.000 0.216 16 A C 2.236 179.813 177.584 -0.011 0.000 1.181 16 A CA 1.323 53.353 52.037 -0.013 0.000 0.620 16 A CB -0.471 18.519 19.000 -0.017 0.000 0.819 16 A HN 0.217 nan 8.150 nan 0.000 0.442 17 V N -0.403 119.466 119.914 -0.076 0.000 2.871 17 V HA -0.164 3.934 4.120 -0.036 0.000 0.256 17 V C 2.230 178.377 176.094 0.087 0.000 1.082 17 V CA 2.006 64.259 62.300 -0.078 0.000 1.105 17 V CB -0.818 30.784 31.823 -0.369 0.000 0.713 17 V HN 0.817 nan 8.190 nan 0.000 0.473 18 H N 0.177 119.238 119.070 -0.015 0.000 2.423 18 H HA -0.072 4.464 4.556 -0.034 0.000 0.297 18 H C 2.275 177.676 175.328 0.123 0.000 1.075 18 H CA 1.264 57.382 56.048 0.116 0.000 1.342 18 H CB 0.231 30.032 29.762 0.065 0.000 1.395 18 H HN 0.350 nan 8.280 nan 0.000 0.530 19 R N 0.539 121.011 120.500 -0.047 0.000 2.280 19 R HA -0.017 4.302 4.340 -0.036 0.000 0.207 19 R C 0.552 176.837 176.300 -0.025 0.000 1.043 19 R CA 0.679 56.724 56.100 -0.091 0.000 1.006 19 R CB 0.207 30.488 30.300 -0.032 0.000 0.885 19 R HN 0.238 nan 8.270 nan 0.000 0.467 20 K N -0.189 120.236 120.400 0.042 0.000 3.109 20 K HA 0.202 4.501 4.320 -0.036 0.000 0.214 20 K C 0.147 176.838 176.600 0.151 0.000 1.196 20 K CA 0.109 56.447 56.287 0.085 0.000 1.115 20 K CB 1.293 33.854 32.500 0.101 0.000 1.103 20 K HN 0.142 nan 8.250 nan 0.000 0.467 21 G N 1.286 110.165 108.800 0.131 0.000 2.249 21 G HA2 -0.341 3.597 3.960 -0.036 0.000 0.273 21 G HA3 -0.341 3.597 3.960 -0.036 0.000 0.273 21 G C 0.525 175.613 174.900 0.313 0.000 1.036 21 G CA 0.391 45.600 45.100 0.181 0.000 0.824 21 G HN 0.576 nan 8.290 nan 0.000 0.504 22 F N -0.121 119.974 119.950 0.241 0.000 2.154 22 F HA -0.041 4.460 4.527 -0.044 0.000 0.301 22 F C 2.163 178.240 175.800 0.462 0.000 1.087 22 F CA 2.091 60.306 58.000 0.359 0.000 1.274 22 F CB -0.121 39.016 39.000 0.228 0.000 1.009 22 F HN 0.207 nan 8.300 nan 0.000 0.485 23 L N 0.849 122.206 121.223 0.222 0.000 2.056 23 L HA -0.138 4.181 4.340 -0.036 0.000 0.207 23 L C 2.511 179.419 176.870 0.064 0.000 1.078 23 L CA 1.617 56.514 54.840 0.095 0.000 0.749 23 L CB -1.456 40.745 42.059 0.238 0.000 0.901 23 L HN 0.180 nan 8.230 nan 0.000 0.433 24 K N -1.420 119.057 120.400 0.128 0.000 2.032 24 K HA -0.280 4.019 4.320 -0.036 0.000 0.209 24 K C 2.277 178.949 176.600 0.119 0.000 1.048 24 K CA 2.114 58.467 56.287 0.110 0.000 0.927 24 K CB -0.438 32.142 32.500 0.133 0.000 0.712 24 K HN 0.363 nan 8.250 nan 0.000 0.441 25 W N 0.641 121.955 121.300 0.022 0.000 2.388 25 W HA -0.157 4.476 4.660 -0.045 0.000 0.294 25 W C 1.683 178.220 176.519 0.030 0.000 1.212 25 W CA 1.136 58.501 57.345 0.032 0.000 1.271 25 W CB -0.480 29.025 29.460 0.075 0.000 1.126 25 W HN 0.099 nan 8.180 nan 0.000 0.535 26 F N 0.530 120.234 119.950 -0.410 0.000 2.065 26 F HA -0.373 4.127 4.527 -0.044 0.000 0.298 26 F C 2.127 177.592 175.800 -0.559 0.000 1.112 26 F CA 1.467 59.021 58.000 -0.743 0.000 1.212 26 F CB -0.236 38.311 39.000 -0.756 0.000 0.975 26 F HN -0.171 nan 8.300 nan 0.000 0.476 27 M N 0.405 119.882 119.600 -0.205 0.000 2.213 27 M HA -0.196 4.263 4.480 -0.036 0.000 0.263 27 M C 1.806 178.007 176.300 -0.164 0.000 1.062 27 M CA 1.407 56.585 55.300 -0.203 0.000 1.105 27 M CB -1.338 31.183 32.600 -0.132 0.000 1.385 27 M HN 0.228 nan 8.290 nan 0.000 0.417 28 E N -0.308 119.778 120.200 -0.189 0.000 2.028 28 E HA -0.215 4.113 4.350 -0.036 0.000 0.191 28 E C 2.021 178.497 176.600 -0.206 0.000 0.988 28 E CA 1.286 57.589 56.400 -0.161 0.000 0.799 28 E CB 0.012 29.648 29.700 -0.107 0.000 0.755 28 E HN 0.370 nan 8.360 nan 0.000 0.447 29 E N 0.789 120.743 120.200 -0.410 0.000 2.107 29 E HA -0.149 4.180 4.350 -0.036 0.000 0.191 29 E C 0.281 176.800 176.600 -0.135 0.000 0.982 29 E CA 0.798 57.005 56.400 -0.322 0.000 0.809 29 E CB 0.148 29.478 29.700 -0.617 0.000 0.756 29 E HN -0.041 nan 8.360 nan 0.000 0.459 30 K N -0.251 120.086 120.400 -0.105 0.000 3.125 30 K HA -0.117 4.181 4.320 -0.036 0.000 0.268 30 K C -2.570 174.134 176.600 0.174 0.000 1.078 30 K CA 0.710 57.034 56.287 0.060 0.000 0.775 30 K CB -1.141 31.367 32.500 0.014 0.000 1.253 30 K HN 0.304 nan 8.250 nan 0.000 0.486 31 P HA 0.094 nan 4.420 nan 0.000 0.274 31 P C -0.024 177.496 177.300 0.366 0.000 1.237 31 P CA -0.085 63.162 63.100 0.245 0.000 0.793 31 P CB 0.703 32.532 31.700 0.216 0.000 0.977 32 D N 0.247 120.805 120.400 0.263 0.000 2.183 32 D HA 0.045 4.663 4.640 -0.036 0.000 0.203 32 D C 0.753 177.250 176.300 0.328 0.000 0.969 32 D CA 1.410 55.557 54.000 0.245 0.000 0.842 32 D CB 0.287 41.172 40.800 0.141 0.000 0.957 32 D HN 0.381 nan 8.370 nan 0.000 0.484 33 I N 0.452 121.207 120.570 0.308 0.000 2.686 33 I HA 0.285 4.434 4.170 -0.036 0.000 0.295 33 I C -1.238 175.077 176.117 0.331 0.000 1.114 33 I CA -1.061 60.437 61.300 0.330 0.000 1.038 33 I CB 2.994 41.100 38.000 0.178 0.000 1.238 33 I HN -0.264 nan 8.210 nan 0.000 0.420 34 L N 6.047 127.481 121.223 0.352 0.000 2.406 34 L HA 0.597 4.915 4.340 -0.036 0.000 0.270 34 L C -1.120 175.914 176.870 0.273 0.000 0.982 34 L CA 0.040 55.045 54.840 0.274 0.000 0.843 34 L CB 1.168 43.280 42.059 0.088 0.000 1.225 34 L HN 0.691 nan 8.230 nan 0.000 0.412 35 C N 5.512 124.955 119.300 0.239 0.000 2.330 35 C HA 0.681 5.119 4.460 -0.036 0.000 0.344 35 C C -0.011 175.052 174.990 0.121 0.000 1.273 35 C CA -0.762 58.354 59.018 0.164 0.000 1.879 35 C CB 0.322 28.150 27.740 0.148 0.000 2.376 35 C HN 0.716 nan 8.230 nan 0.000 0.534 36 L N 3.200 124.445 121.223 0.037 0.000 2.381 36 L HA 0.545 4.864 4.340 -0.036 0.000 0.268 36 L C -0.706 176.074 176.870 -0.149 0.000 0.997 36 L CA -0.442 54.371 54.840 -0.044 0.000 0.818 36 L CB 1.741 43.766 42.059 -0.057 0.000 1.310 36 L HN 0.606 nan 8.230 nan 0.000 0.416 37 Q N 1.085 120.726 119.800 -0.265 0.000 2.387 37 Q HA 0.422 4.741 4.340 -0.036 0.000 0.273 37 Q C -0.930 174.688 176.000 -0.637 0.000 1.089 37 Q CA -0.768 54.761 55.803 -0.455 0.000 0.824 37 Q CB 1.900 30.331 28.738 -0.512 0.000 1.367 37 Q HN 0.430 nan 8.270 nan 0.000 0.443 38 E N 1.132 120.846 120.200 -0.810 0.000 2.260 38 E HA -0.210 4.118 4.350 -0.036 0.000 0.204 38 E C 0.194 176.577 176.600 -0.363 0.000 1.319 38 E CA 0.305 56.323 56.400 -0.636 0.000 0.679 38 E CB -0.857 28.439 29.700 -0.673 0.000 1.158 38 E HN 0.766 nan 8.360 nan 0.000 0.376 39 I N -2.116 118.301 120.570 -0.256 0.000 2.546 39 I HA -0.103 4.045 4.170 -0.036 0.000 0.255 39 I C 1.652 177.686 176.117 -0.138 0.000 1.163 39 I CA 1.129 62.328 61.300 -0.169 0.000 1.457 39 I CB -0.056 37.913 38.000 -0.053 0.000 1.092 39 I HN 0.285 nan 8.210 nan 0.000 0.434 40 K N 0.361 120.684 120.400 -0.128 0.000 5.191 40 K HA -0.271 4.027 4.320 -0.036 0.000 0.418 40 K C 0.842 177.413 176.600 -0.048 0.000 0.479 40 K CA 1.509 57.750 56.287 -0.076 0.000 1.786 40 K CB -1.813 30.648 32.500 -0.065 0.000 1.038 40 K HN 0.646 nan 8.250 nan 0.000 0.609 41 A N 0.978 123.757 122.820 -0.069 0.000 2.340 41 A HA 0.648 4.946 4.320 -0.036 0.000 0.268 41 A C 0.117 177.651 177.584 -0.083 0.000 1.100 41 A CA 0.269 52.263 52.037 -0.071 0.000 0.803 41 A CB 0.760 19.706 19.000 -0.090 0.000 1.043 41 A HN 0.432 nan 8.150 nan 0.000 0.488 42 A N 3.180 125.954 122.820 -0.078 0.000 2.454 42 A HA 0.512 4.810 4.320 -0.036 0.000 0.260 42 A C -1.487 175.998 177.584 -0.165 0.000 1.106 42 A CA -1.119 50.864 52.037 -0.090 0.000 0.780 42 A CB -0.254 18.708 19.000 -0.062 0.000 1.044 42 A HN 0.580 nan 8.150 nan 0.000 0.498 43 P HA -0.180 nan 4.420 nan 0.000 0.216 43 P C 0.452 177.549 177.300 -0.338 0.000 1.150 43 P CA 1.542 64.379 63.100 -0.440 0.000 0.843 43 P CB 0.087 31.541 31.700 -0.410 0.000 0.787 44 E N -0.714 119.371 120.200 -0.193 0.000 2.438 44 E HA -0.060 4.268 4.350 -0.036 0.000 0.192 44 E C 1.341 177.877 176.600 -0.107 0.000 1.110 44 E CA 0.498 56.820 56.400 -0.129 0.000 0.893 44 E CB -0.757 28.897 29.700 -0.078 0.000 0.990 44 E HN 0.365 nan 8.360 nan 0.000 0.490 45 Q N -0.310 119.410 119.800 -0.132 0.000 2.179 45 Q HA 0.233 4.551 4.340 -0.036 0.000 0.244 45 Q C 0.297 176.233 176.000 -0.107 0.000 0.808 45 Q CA -0.095 55.651 55.803 -0.096 0.000 0.955 45 Q CB 0.785 29.475 28.738 -0.080 0.000 1.141 45 Q HN 0.333 nan 8.270 nan 0.000 0.485 46 L N 3.337 124.459 121.223 -0.169 0.000 2.485 46 L HA 0.106 4.425 4.340 -0.036 0.000 0.275 46 L C -1.963 174.837 176.870 -0.117 0.000 1.207 46 L CA -1.415 53.319 54.840 -0.177 0.000 0.855 46 L CB -0.307 41.574 42.059 -0.297 0.000 1.114 46 L HN -0.170 nan 8.230 nan 0.000 0.485 47 P HA 0.021 nan 4.420 nan 0.000 0.264 47 P C 0.186 177.461 177.300 -0.040 0.000 1.183 47 P CA 0.013 63.075 63.100 -0.063 0.000 0.763 47 P CB 0.457 32.084 31.700 -0.121 0.000 0.807 48 R N 2.806 123.325 120.500 0.033 0.000 2.127 48 R HA -0.152 4.166 4.340 -0.036 0.000 0.238 48 R C 1.504 177.900 176.300 0.160 0.000 1.134 48 R CA 1.376 57.550 56.100 0.124 0.000 0.975 48 R CB -0.282 30.107 30.300 0.150 0.000 0.865 48 R HN 0.537 nan 8.270 nan 0.000 0.447 49 K N 0.609 121.073 120.400 0.106 0.000 2.442 49 K HA -0.038 4.260 4.320 -0.036 0.000 0.198 49 K C 1.945 178.625 176.600 0.135 0.000 1.042 49 K CA 0.660 57.025 56.287 0.130 0.000 0.958 49 K CB 0.061 32.640 32.500 0.132 0.000 0.766 49 K HN 0.194 nan 8.250 nan 0.000 0.474 50 L N 0.405 121.672 121.223 0.072 0.000 2.145 50 L HA -0.063 4.255 4.340 -0.036 0.000 0.201 50 L C 2.369 179.447 176.870 0.347 0.000 1.075 50 L CA 0.746 55.688 54.840 0.171 0.000 0.773 50 L CB -0.201 41.865 42.059 0.011 0.000 0.936 50 L HN 0.144 nan 8.230 nan 0.000 0.451 51 R N -0.979 119.603 120.500 0.137 0.000 2.148 51 R HA -0.039 4.279 4.340 -0.036 0.000 0.223 51 R C 0.211 176.454 176.300 -0.095 0.000 1.088 51 R CA 0.864 56.993 56.100 0.048 0.000 0.985 51 R CB -0.343 29.757 30.300 -0.334 0.000 0.880 51 R HN 0.366 nan 8.270 nan 0.000 0.451 52 H N 1.351 120.560 119.070 0.231 0.000 2.439 52 H HA 0.304 4.840 4.556 -0.032 0.000 0.239 52 H C -0.842 174.593 175.328 0.178 0.000 1.432 52 H CA -0.686 55.471 56.048 0.183 0.000 1.373 52 H CB 0.989 30.814 29.762 0.106 0.000 1.463 52 H HN -0.121 nan 8.280 nan 0.000 0.530 53 V N 1.869 121.968 119.914 0.308 0.000 2.461 53 V HA 0.008 4.106 4.120 -0.036 0.000 0.275 53 V C 0.940 177.154 176.094 0.200 0.000 1.047 53 V CA -0.535 61.879 62.300 0.190 0.000 0.955 53 V CB 1.936 33.798 31.823 0.065 0.000 0.988 53 V HN 0.595 nan 8.190 nan 0.000 0.471 54 E N 3.206 123.474 120.200 0.114 0.000 2.366 54 E HA 0.327 4.655 4.350 -0.036 0.000 0.266 54 E C 1.158 177.797 176.600 0.065 0.000 1.015 54 E CA 0.926 57.376 56.400 0.083 0.000 0.906 54 E CB 0.579 30.301 29.700 0.036 0.000 0.979 54 E HN 1.026 nan 8.360 nan 0.000 0.443 55 G N 4.018 112.825 108.800 0.010 0.000 2.194 55 G HA2 -0.279 3.659 3.960 -0.036 0.000 0.236 55 G HA3 -0.279 3.659 3.960 -0.036 0.000 0.236 55 G C -0.540 174.170 174.900 -0.315 0.000 0.987 55 G CA 0.175 45.173 45.100 -0.169 0.000 0.635 55 G HN 0.542 nan 8.290 nan 0.000 0.520 56 Y N 0.512 120.859 120.300 0.079 0.000 2.338 56 Y HA 0.674 5.193 4.550 -0.052 0.000 0.333 56 Y C 0.736 176.751 175.900 0.191 0.000 0.968 56 Y CA -1.005 57.204 58.100 0.182 0.000 1.123 56 Y CB 1.318 39.941 38.460 0.271 0.000 1.165 56 Y HN 0.124 nan 8.280 nan 0.000 0.452 57 R N 1.699 122.376 120.500 0.295 0.000 2.543 57 R HA 0.442 4.760 4.340 -0.036 0.000 0.277 57 R C -0.265 176.082 176.300 0.078 0.000 1.074 57 R CA -0.152 56.026 56.100 0.131 0.000 1.076 57 R CB 0.701 31.059 30.300 0.097 0.000 0.993 57 R HN 0.758 nan 8.270 nan 0.000 0.459 58 S N 2.690 118.239 115.700 -0.251 0.000 2.500 58 S HA 0.575 5.023 4.470 -0.036 0.000 0.301 58 S C -0.924 173.199 174.600 -0.795 0.000 1.092 58 S CA -0.820 57.103 58.200 -0.461 0.000 1.030 58 S CB 1.014 64.019 63.200 -0.325 0.000 1.031 58 S HN 0.368 nan 8.310 nan 0.000 0.483 59 F N 2.197 121.818 119.950 -0.549 0.000 2.507 59 F HA 0.604 5.241 4.527 0.184 0.000 0.328 59 F C -0.760 174.677 175.800 -0.606 0.000 1.136 59 F CA -0.901 56.873 58.000 -0.377 0.000 0.930 59 F CB 1.390 40.268 39.000 -0.203 0.000 1.166 59 F HN 0.543 nan 8.300 nan 0.000 0.436 60 F N 0.956 120.901 119.950 -0.008 0.000 2.495 60 F HA 0.585 5.115 4.527 0.005 0.000 0.327 60 F C 0.139 175.926 175.800 -0.021 0.000 1.103 60 F CA -0.737 57.232 58.000 -0.052 0.000 0.949 60 F CB 2.323 41.267 39.000 -0.094 0.000 1.142 60 F HN 0.225 nan 8.300 nan 0.000 0.457 61 T N 4.009 118.643 114.554 0.133 0.000 3.226 61 T HA 0.269 4.597 4.350 -0.036 0.000 0.378 61 T C -2.781 171.942 174.700 0.038 0.000 1.380 61 T CA -1.291 60.843 62.100 0.056 0.000 1.396 61 T CB 0.623 69.490 68.868 -0.001 0.000 1.044 61 T HN 0.176 nan 8.240 nan 0.000 0.586 62 P HA 0.529 nan 4.420 nan 0.000 0.276 62 P C -0.259 177.049 177.300 0.013 0.000 1.244 62 P CA -0.450 62.661 63.100 0.019 0.000 0.801 62 P CB 0.844 32.550 31.700 0.011 0.000 1.006 63 A N 1.623 124.453 122.820 0.016 0.000 2.249 63 A HA 0.184 4.482 4.320 -0.036 0.000 0.281 63 A C 1.422 179.042 177.584 0.061 0.000 1.127 63 A CA -0.244 51.825 52.037 0.052 0.000 0.833 63 A CB -0.166 18.896 19.000 0.103 0.000 1.140 63 A HN 0.598 nan 8.150 nan 0.000 0.502 64 E N -0.049 120.194 120.200 0.072 0.000 2.033 64 E HA -0.066 4.262 4.350 -0.036 0.000 0.189 64 E C 0.436 177.063 176.600 0.046 0.000 0.979 64 E CA 0.385 56.810 56.400 0.042 0.000 0.802 64 E CB -0.084 29.631 29.700 0.025 0.000 0.763 64 E HN 0.546 nan 8.360 nan 0.000 0.449 65 R N 1.933 122.476 120.500 0.072 0.000 2.583 65 R HA -0.006 4.313 4.340 -0.036 0.000 0.274 65 R C -0.323 176.030 176.300 0.089 0.000 0.998 65 R CA 0.252 56.383 56.100 0.051 0.000 1.081 65 R CB 0.381 30.680 30.300 -0.002 0.000 0.940 65 R HN -0.172 nan 8.270 nan 0.000 0.413 66 K N 0.815 121.240 120.400 0.042 0.000 2.185 66 K HA 0.250 4.548 4.320 -0.036 0.000 0.271 66 K C 0.833 177.469 176.600 0.059 0.000 1.013 66 K CA 0.834 57.143 56.287 0.037 0.000 0.943 66 K CB 1.342 33.846 32.500 0.007 0.000 0.998 66 K HN 0.727 nan 8.250 nan 0.000 0.468 67 G N 1.049 109.880 108.800 0.052 0.000 2.179 67 G HA2 -0.297 3.641 3.960 -0.036 0.000 0.260 67 G HA3 -0.297 3.641 3.960 -0.036 0.000 0.260 67 G C -0.629 174.341 174.900 0.118 0.000 0.977 67 G CA 0.543 45.677 45.100 0.057 0.000 0.641 67 G HN 0.521 nan 8.290 nan 0.000 0.533 68 Y N 0.614 120.901 120.300 -0.022 0.000 2.409 68 Y HA 0.583 5.115 4.550 -0.030 0.000 0.343 68 Y C 0.812 176.717 175.900 0.008 0.000 0.973 68 Y CA 0.348 58.442 58.100 -0.010 0.000 1.064 68 Y CB 1.788 40.236 38.460 -0.020 0.000 1.207 68 Y HN 1.077 nan 8.280 nan 0.000 0.452 69 S N 3.406 118.766 115.700 -0.566 0.000 3.949 69 S HA -0.074 4.375 4.470 -0.036 0.000 0.626 69 S C 0.217 174.689 174.600 -0.213 0.000 2.168 69 S CA 2.272 60.207 58.200 -0.442 0.000 4.124 69 S CB -1.896 60.853 63.200 -0.751 0.000 0.220 69 S HN 2.779 nan 8.310 nan 0.000 0.750 70 G N -0.471 108.248 108.800 -0.137 0.000 2.767 70 G HA2 0.329 4.267 3.960 -0.036 0.000 0.686 70 G HA3 0.329 4.267 3.960 -0.036 0.000 0.686 70 G C -0.308 174.533 174.900 -0.097 0.000 1.213 70 G CA -0.042 45.009 45.100 -0.082 0.000 0.803 70 G HN 2.039 nan 8.290 nan 0.000 0.603 71 V N -0.374 119.504 119.914 -0.061 0.000 2.960 71 V HA 1.078 5.176 4.120 -0.036 0.000 0.315 71 V C 0.450 176.500 176.094 -0.074 0.000 1.087 71 V CA -0.202 62.046 62.300 -0.086 0.000 0.982 71 V CB 1.669 33.441 31.823 -0.085 0.000 1.039 71 V HN 2.761 nan 8.190 nan 0.000 0.437 72 A N 3.709 126.448 122.820 -0.136 0.000 2.539 72 A HA 0.941 5.239 4.320 -0.036 0.000 0.296 72 A C -0.963 176.461 177.584 -0.266 0.000 1.073 72 A CA -0.676 51.165 52.037 -0.326 0.000 0.700 72 A CB 2.249 20.964 19.000 -0.475 0.000 1.296 72 A HN 1.283 nan 8.150 nan 0.000 0.405 73 M N 1.498 120.869 119.600 -0.383 0.000 2.271 73 M HA 0.567 5.025 4.480 -0.036 0.000 0.285 73 M C -2.270 173.927 176.300 -0.171 0.000 1.059 73 M CA -0.303 54.934 55.300 -0.104 0.000 0.940 73 M CB 1.560 34.200 32.600 0.068 0.000 1.636 73 M HN 0.725 nan 8.290 nan 0.000 0.460 74 Y N 1.871 122.287 120.300 0.193 0.000 2.331 74 Y HA 0.635 5.174 4.550 -0.019 0.000 0.338 74 Y C 0.201 176.407 175.900 0.511 0.000 0.992 74 Y CA -0.438 57.858 58.100 0.328 0.000 1.121 74 Y CB 2.119 40.755 38.460 0.293 0.000 1.184 74 Y HN 0.548 nan 8.280 nan 0.000 0.469 75 T N 2.625 117.625 114.554 0.742 0.000 2.971 75 T HA 0.283 4.612 4.350 -0.036 0.000 0.304 75 T C 0.495 175.482 174.700 0.479 0.000 1.038 75 T CA -0.766 61.720 62.100 0.643 0.000 1.007 75 T CB 1.045 70.275 68.868 0.604 0.000 1.055 75 T HN 0.758 nan 8.240 nan 0.000 0.451 76 K N 1.932 122.478 120.400 0.243 0.000 2.002 76 K HA 0.054 4.352 4.320 -0.036 0.000 0.209 76 K C 0.522 177.181 176.600 0.097 0.000 1.048 76 K CA 1.167 57.429 56.287 -0.042 0.000 0.930 76 K CB 0.043 32.451 32.500 -0.153 0.000 0.714 76 K HN 0.434 nan 8.250 nan 0.000 0.438 77 V N 3.782 123.807 119.914 0.185 0.000 2.394 77 V HA 0.179 4.277 4.120 -0.036 0.000 0.282 77 V C -2.235 174.063 176.094 0.339 0.000 1.031 77 V CA -2.210 60.219 62.300 0.215 0.000 0.881 77 V CB 1.036 32.972 31.823 0.188 0.000 0.982 77 V HN 0.139 nan 8.190 nan 0.000 0.451 78 P HA 0.263 nan 4.420 nan 0.000 0.272 78 P C -2.635 174.680 177.300 0.025 0.000 1.223 78 P CA -1.221 62.027 63.100 0.248 0.000 0.784 78 P CB 0.023 31.868 31.700 0.241 0.000 0.923 79 P HA 0.153 nan 4.420 nan 0.000 0.279 79 P C 0.703 177.791 177.300 -0.353 0.000 1.252 79 P CA -0.252 62.426 63.100 -0.702 0.000 0.811 79 P CB 0.609 31.575 31.700 -1.224 0.000 1.035 80 S N 0.535 116.058 115.700 -0.296 0.000 2.369 80 S HA -0.110 4.338 4.470 -0.036 0.000 0.225 80 S C 1.186 175.680 174.600 -0.177 0.000 1.043 80 S CA 1.820 59.914 58.200 -0.176 0.000 1.074 80 S CB -0.618 62.493 63.200 -0.149 0.000 0.962 80 S HN 0.869 nan 8.310 nan 0.000 0.433 81 S N -0.765 114.789 115.700 -0.243 0.000 2.671 81 S HA 0.741 5.190 4.470 -0.036 0.000 0.277 81 S C -1.413 173.000 174.600 -0.313 0.000 1.165 81 S CA -1.024 57.045 58.200 -0.218 0.000 0.822 81 S CB 1.894 65.009 63.200 -0.143 0.000 1.150 81 S HN 0.245 nan 8.310 nan 0.000 0.479 82 L N 0.731 121.796 121.223 -0.263 0.000 2.439 82 L HA 0.637 4.955 4.340 -0.036 0.000 0.270 82 L C -0.714 176.047 176.870 -0.182 0.000 0.972 82 L CA -0.358 54.304 54.840 -0.297 0.000 0.836 82 L CB 1.801 43.613 42.059 -0.411 0.000 1.255 82 L HN 0.823 nan 8.230 nan 0.000 0.404 83 R N 3.176 123.572 120.500 -0.174 0.000 2.474 83 R HA 0.426 4.744 4.340 -0.036 0.000 0.295 83 R C -0.587 175.633 176.300 -0.133 0.000 0.980 83 R CA -0.466 55.556 56.100 -0.129 0.000 0.934 83 R CB 1.430 31.657 30.300 -0.121 0.000 1.101 83 R HN 0.663 nan 8.270 nan 0.000 0.469 84 E N 0.684 120.820 120.200 -0.107 0.000 2.989 84 E HA 0.274 4.602 4.350 -0.036 0.000 0.207 84 E C -0.259 176.256 176.600 -0.143 0.000 0.989 84 E CA -0.455 55.876 56.400 -0.115 0.000 1.186 84 E CB 1.585 31.243 29.700 -0.070 0.000 1.141 84 E HN 0.806 nan 8.360 nan 0.000 0.454 85 G N -0.623 108.073 108.800 -0.173 0.000 2.387 85 G HA2 0.163 4.102 3.960 -0.036 0.000 0.294 85 G HA3 0.163 4.102 3.960 -0.036 0.000 0.294 85 G C -0.590 174.263 174.900 -0.079 0.000 1.509 85 G CA -0.871 44.108 45.100 -0.202 0.000 0.806 85 G HN 0.166 nan 8.290 nan 0.000 0.546 86 F N 0.408 120.338 119.950 -0.033 0.000 2.619 86 F HA 0.313 4.816 4.527 -0.039 0.000 0.293 86 F C 2.204 177.996 175.800 -0.013 0.000 1.119 86 F CA 0.663 58.643 58.000 -0.034 0.000 1.445 86 F CB 0.814 39.765 39.000 -0.083 0.000 1.119 86 F HN 1.009 nan 8.300 nan 0.000 0.573 87 G N 0.590 109.485 108.800 0.160 0.000 2.179 87 G HA2 -0.226 3.713 3.960 -0.036 0.000 0.220 87 G HA3 -0.226 3.713 3.960 -0.036 0.000 0.220 87 G C -0.204 174.740 174.900 0.075 0.000 0.990 87 G CA -0.102 45.051 45.100 0.088 0.000 0.646 87 G HN 0.078 nan 8.290 nan 0.000 0.517 88 V N 1.003 120.988 119.914 0.117 0.000 2.427 88 V HA 0.489 4.587 4.120 -0.036 0.000 0.286 88 V C 1.442 177.516 176.094 -0.033 0.000 1.034 88 V CA 0.126 62.453 62.300 0.045 0.000 0.893 88 V CB 1.724 33.615 31.823 0.113 0.000 0.982 88 V HN 0.364 nan 8.190 nan 0.000 0.452 89 E N 4.778 124.924 120.200 -0.090 0.000 2.031 89 E HA -0.218 4.111 4.350 -0.036 0.000 0.193 89 E C 2.096 178.637 176.600 -0.099 0.000 0.994 89 E CA 1.694 58.048 56.400 -0.076 0.000 0.800 89 E CB 0.055 29.716 29.700 -0.065 0.000 0.752 89 E HN 0.745 nan 8.360 nan 0.000 0.447 90 R N -0.389 119.978 120.500 -0.223 0.000 2.341 90 R HA -0.100 4.218 4.340 -0.036 0.000 0.213 90 R C 1.538 177.826 176.300 -0.019 0.000 1.082 90 R CA 1.173 57.173 56.100 -0.166 0.000 1.017 90 R CB -0.368 29.805 30.300 -0.212 0.000 0.860 90 R HN 0.256 nan 8.270 nan 0.000 0.473 91 F N 0.688 120.704 119.950 0.110 0.000 2.622 91 F HA 0.163 4.667 4.527 -0.038 0.000 0.288 91 F C 1.276 177.098 175.800 0.037 0.000 1.120 91 F CA -0.413 57.652 58.000 0.109 0.000 1.423 91 F CB 0.352 39.239 39.000 -0.188 0.000 1.127 91 F HN -0.041 nan 8.300 nan 0.000 0.588 92 D N -0.411 120.056 120.400 0.112 0.000 2.348 92 D HA -0.049 4.569 4.640 -0.036 0.000 0.211 92 D C 1.908 178.219 176.300 0.019 0.000 0.998 92 D CA 1.171 55.171 54.000 -0.000 0.000 0.873 92 D CB -0.415 40.369 40.800 -0.027 0.000 0.925 92 D HN 0.231 nan 8.370 nan 0.000 0.524 93 T N -2.265 112.324 114.554 0.058 0.000 3.144 93 T HA 0.173 4.502 4.350 -0.036 0.000 0.249 93 T C 1.018 175.760 174.700 0.070 0.000 1.089 93 T CA -0.113 62.014 62.100 0.046 0.000 0.989 93 T CB 0.073 68.960 68.868 0.032 0.000 0.992 93 T HN 0.013 nan 8.240 nan 0.000 0.540 94 E N 1.016 121.271 120.200 0.093 0.000 2.558 94 E HA 0.364 4.693 4.350 -0.036 0.000 0.205 94 E C 0.870 177.473 176.600 0.005 0.000 1.006 94 E CA -0.554 55.902 56.400 0.094 0.000 0.961 94 E CB 0.240 30.030 29.700 0.150 0.000 1.044 94 E HN 0.567 nan 8.360 nan 0.000 0.465 95 G N 2.444 111.242 108.800 -0.003 0.000 2.393 95 G HA2 -0.343 3.595 3.960 -0.036 0.000 0.299 95 G HA3 -0.343 3.595 3.960 -0.036 0.000 0.299 95 G C 0.588 175.455 174.900 -0.055 0.000 0.990 95 G CA 0.545 45.626 45.100 -0.031 0.000 1.118 95 G HN 0.312 nan 8.290 nan 0.000 0.513 96 R N -1.144 119.310 120.500 -0.076 0.000 2.419 96 R HA 0.342 4.661 4.340 -0.036 0.000 0.235 96 R C 0.722 176.924 176.300 -0.163 0.000 0.899 96 R CA 0.117 56.146 56.100 -0.118 0.000 1.048 96 R CB 0.842 31.018 30.300 -0.206 0.000 1.182 96 R HN 0.477 nan 8.270 nan 0.000 0.544 97 I N 1.334 121.796 120.570 -0.181 0.000 2.389 97 I HA 0.234 4.383 4.170 -0.036 0.000 0.288 97 I C -0.791 175.219 176.117 -0.178 0.000 0.999 97 I CA -0.427 60.720 61.300 -0.255 0.000 1.129 97 I CB 1.984 39.683 38.000 -0.503 0.000 1.288 97 I HN -0.140 nan 8.210 nan 0.000 0.444 98 Q N 6.795 126.511 119.800 -0.140 0.000 2.290 98 Q HA 0.583 4.901 4.340 -0.036 0.000 0.269 98 Q C -1.159 174.751 176.000 -0.149 0.000 1.016 98 Q CA -0.429 55.297 55.803 -0.128 0.000 0.754 98 Q CB 2.823 31.510 28.738 -0.085 0.000 1.247 98 Q HN 0.571 nan 8.270 nan 0.000 0.451 99 I N 2.276 122.709 120.570 -0.227 0.000 2.405 99 I HA 0.519 4.667 4.170 -0.036 0.000 0.280 99 I C -0.394 175.578 176.117 -0.241 0.000 1.027 99 I CA -0.516 60.575 61.300 -0.347 0.000 1.161 99 I CB 1.409 39.087 38.000 -0.536 0.000 1.300 99 I HN 0.490 nan 8.210 nan 0.000 0.463 100 A N 4.265 126.992 122.820 -0.155 0.000 2.304 100 A HA 0.483 4.782 4.320 -0.036 0.000 0.323 100 A C -0.713 176.714 177.584 -0.262 0.000 1.195 100 A CA -0.510 51.366 52.037 -0.270 0.000 0.826 100 A CB 0.843 19.679 19.000 -0.274 0.000 1.184 100 A HN 0.590 nan 8.150 nan 0.000 0.496 101 D N 2.110 122.272 120.400 -0.397 0.000 2.347 101 D HA 0.378 4.996 4.640 -0.036 0.000 0.235 101 D C -0.702 175.303 176.300 -0.492 0.000 1.149 101 D CA -0.079 53.742 54.000 -0.298 0.000 0.850 101 D CB 0.146 40.826 40.800 -0.200 0.000 1.061 101 D HN 0.348 nan 8.370 nan 0.000 0.487 102 F N 2.468 122.243 119.950 -0.292 0.000 2.750 102 F HA 0.128 4.547 4.527 -0.180 0.000 0.297 102 F C 1.236 176.794 175.800 -0.404 0.000 1.138 102 F CA -0.482 57.267 58.000 -0.418 0.000 1.346 102 F CB 0.335 38.887 39.000 -0.747 0.000 0.965 102 F HN 0.255 nan 8.300 nan 0.000 0.514 103 D N -0.621 119.688 120.400 -0.152 0.000 3.737 103 D HA -0.299 4.319 4.640 -0.036 0.000 0.202 103 D C 1.259 177.512 176.300 -0.079 0.000 1.425 103 D CA 2.213 56.157 54.000 -0.092 0.000 2.310 103 D CB -0.853 39.916 40.800 -0.051 0.000 1.268 103 D HN 0.277 nan 8.370 nan 0.000 0.410 104 D N -0.012 120.314 120.400 -0.123 0.000 2.234 104 D HA 0.072 4.691 4.640 -0.036 0.000 0.205 104 D C 1.031 177.367 176.300 0.060 0.000 0.962 104 D CA 1.041 55.044 54.000 0.005 0.000 0.855 104 D CB 0.296 41.180 40.800 0.140 0.000 0.951 104 D HN 0.458 nan 8.370 nan 0.000 0.500 105 F N -1.575 118.422 119.950 0.077 0.000 2.713 105 F HA 0.477 4.961 4.527 -0.072 0.000 0.311 105 F C -1.561 174.343 175.800 0.173 0.000 1.141 105 F CA -1.411 56.604 58.000 0.025 0.000 0.939 105 F CB 0.842 39.837 39.000 -0.009 0.000 1.325 105 F HN -0.421 nan 8.300 nan 0.000 0.453 106 L N 2.506 123.994 121.223 0.440 0.000 2.322 106 L HA 0.602 4.921 4.340 -0.036 0.000 0.279 106 L C -1.095 176.182 176.870 0.677 0.000 1.036 106 L CA -1.085 54.013 54.840 0.431 0.000 0.807 106 L CB 1.701 43.962 42.059 0.338 0.000 1.226 106 L HN 0.616 nan 8.230 nan 0.000 0.433 107 L N 3.477 125.066 121.223 0.609 0.000 2.316 107 L HA 0.417 4.735 4.340 -0.036 0.000 0.280 107 L C -1.196 175.929 176.870 0.425 0.000 1.006 107 L CA -0.150 55.067 54.840 0.628 0.000 0.836 107 L CB 0.680 43.170 42.059 0.719 0.000 1.221 107 L HN 0.244 nan 8.230 nan 0.000 0.418 108 Y N 3.868 124.377 120.300 0.348 0.000 2.425 108 Y HA 0.351 4.900 4.550 -0.001 0.000 0.347 108 Y C 0.452 176.469 175.900 0.195 0.000 0.976 108 Y CA -0.191 58.078 58.100 0.280 0.000 1.190 108 Y CB 0.693 39.385 38.460 0.386 0.000 1.136 108 Y HN 0.616 nan 8.280 nan 0.000 0.517 109 N N 4.729 123.542 118.700 0.189 0.000 2.527 109 N HA 0.332 5.051 4.740 -0.036 0.000 0.236 109 N C -1.592 173.902 175.510 -0.027 0.000 0.999 109 N CA -0.236 52.864 53.050 0.085 0.000 0.935 109 N CB 0.212 38.732 38.487 0.055 0.000 1.132 109 N HN 0.351 nan 8.380 nan 0.000 0.511 110 I N 2.868 123.371 120.570 -0.113 0.000 2.509 110 I HA 0.241 4.390 4.170 -0.036 0.000 0.293 110 I C -0.903 175.004 176.117 -0.350 0.000 1.020 110 I CA -0.896 60.169 61.300 -0.391 0.000 1.088 110 I CB 1.144 38.593 38.000 -0.917 0.000 1.267 110 I HN 0.445 nan 8.210 nan 0.000 0.430 111 Y N 6.792 126.781 120.300 -0.518 0.000 2.721 111 Y HA 0.503 5.028 4.550 -0.042 0.000 0.328 111 Y C -0.774 174.764 175.900 -0.603 0.000 1.003 111 Y CA -1.795 56.047 58.100 -0.429 0.000 1.275 111 Y CB 0.231 38.487 38.460 -0.340 0.000 1.097 111 Y HN 0.320 nan 8.280 nan 0.000 0.514 112 F N 6.784 126.377 119.950 -0.595 0.000 2.545 112 F HA 0.247 4.758 4.527 -0.026 0.000 0.348 112 F C -1.515 173.667 175.800 -1.030 0.000 1.163 112 F CA -1.146 56.291 58.000 -0.939 0.000 1.331 112 F CB 0.052 38.593 39.000 -0.765 0.000 1.138 112 F HN 0.413 nan 8.300 nan 0.000 0.602 113 P HA 0.207 nan 4.420 nan 0.000 0.289 113 P C -1.623 175.416 177.300 -0.436 0.000 1.299 113 P CA -0.796 61.919 63.100 -0.641 0.000 0.766 113 P CB 0.565 32.028 31.700 -0.395 0.000 1.226 114 N N -3.087 115.439 118.700 -0.290 0.000 2.260 114 N HA 0.522 5.240 4.740 -0.036 0.000 0.293 114 N C -0.284 175.148 175.510 -0.130 0.000 1.058 114 N CA -1.074 51.852 53.050 -0.206 0.000 0.824 114 N CB 1.353 39.724 38.487 -0.193 0.000 1.551 114 N HN 0.349 nan 8.380 nan 0.000 0.475 115 G N 1.521 110.264 108.800 -0.096 0.000 3.741 115 G HA2 0.152 4.090 3.960 -0.036 0.000 0.263 115 G HA3 0.152 4.090 3.960 -0.036 0.000 0.263 115 G C -0.357 174.526 174.900 -0.029 0.000 1.175 115 G CA -0.423 44.649 45.100 -0.047 0.000 1.642 115 G HN 0.473 nan 8.290 nan 0.000 0.644 116 K N -0.067 120.307 120.400 -0.044 0.000 2.156 116 K HA 0.667 4.966 4.320 -0.036 0.000 0.250 116 K C 0.500 177.083 176.600 -0.027 0.000 0.955 116 K CA -0.996 55.272 56.287 -0.032 0.000 0.855 116 K CB 1.847 34.317 32.500 -0.050 0.000 1.101 116 K HN 0.117 nan 8.250 nan 0.000 0.434 117 M N -1.027 118.565 119.600 -0.013 0.000 2.970 117 M HA -0.292 4.167 4.480 -0.036 0.000 0.200 117 M C -0.200 176.095 176.300 -0.010 0.000 0.608 117 M CA 1.438 56.730 55.300 -0.013 0.000 0.764 117 M CB -1.222 31.363 32.600 -0.025 0.000 2.736 117 M HN 0.894 nan 8.290 nan 0.000 0.287 118 S N -1.759 113.936 115.700 -0.008 0.000 2.661 118 S HA 0.522 4.970 4.470 -0.036 0.000 0.268 118 S C 0.082 174.687 174.600 0.007 0.000 1.162 118 S CA -0.904 57.295 58.200 -0.002 0.000 0.817 118 S CB 1.566 64.759 63.200 -0.011 0.000 1.141 118 S HN 0.158 nan 8.310 nan 0.000 0.477 119 E N 0.611 120.818 120.200 0.013 0.000 2.190 119 E HA -0.024 4.304 4.350 -0.036 0.000 0.191 119 E C 1.437 178.056 176.600 0.031 0.000 0.978 119 E CA 0.778 57.192 56.400 0.023 0.000 0.839 119 E CB -0.028 29.686 29.700 0.024 0.000 0.787 119 E HN 0.688 nan 8.360 nan 0.000 0.473 120 E N 1.036 121.251 120.200 0.025 0.000 2.072 120 E HA -0.131 4.197 4.350 -0.036 0.000 0.191 120 E C 2.013 178.648 176.600 0.057 0.000 0.985 120 E CA 0.474 56.898 56.400 0.039 0.000 0.801 120 E CB -0.338 29.372 29.700 0.016 0.000 0.750 120 E HN 0.070 nan 8.360 nan 0.000 0.452 121 R N 0.838 121.349 120.500 0.018 0.000 2.103 121 R HA -0.057 4.261 4.340 -0.036 0.000 0.242 121 R C 2.521 178.849 176.300 0.046 0.000 1.142 121 R CA 0.686 56.791 56.100 0.009 0.000 0.960 121 R CB -0.936 29.345 30.300 -0.031 0.000 0.858 121 R HN 0.273 nan 8.270 nan 0.000 0.439 122 L N 1.069 122.310 121.223 0.030 0.000 2.017 122 L HA -0.200 4.119 4.340 -0.036 0.000 0.208 122 L C 2.640 179.535 176.870 0.041 0.000 1.073 122 L CA 1.563 56.416 54.840 0.022 0.000 0.745 122 L CB -0.322 41.752 42.059 0.026 0.000 0.894 122 L HN 0.181 nan 8.230 nan 0.000 0.432 123 K N -0.823 119.620 120.400 0.072 0.000 2.032 123 K HA -0.303 3.995 4.320 -0.036 0.000 0.209 123 K C 2.197 178.872 176.600 0.125 0.000 1.048 123 K CA 2.106 58.446 56.287 0.088 0.000 0.927 123 K CB -0.464 32.092 32.500 0.095 0.000 0.712 123 K HN 0.291 nan 8.250 nan 0.000 0.441 124 Y N 1.673 122.001 120.300 0.047 0.000 2.181 124 Y HA -0.255 4.272 4.550 -0.038 0.000 0.288 124 Y C 2.356 178.281 175.900 0.042 0.000 1.146 124 Y CA 2.167 60.337 58.100 0.118 0.000 1.164 124 Y CB -0.066 38.452 38.460 0.096 0.000 0.982 124 Y HN 0.041 nan 8.280 nan 0.000 0.515 125 K N -0.379 120.035 120.400 0.023 0.000 2.032 125 K HA -0.203 4.095 4.320 -0.036 0.000 0.209 125 K C 1.821 178.170 176.600 -0.418 0.000 1.048 125 K CA 1.804 57.922 56.287 -0.281 0.000 0.927 125 K CB -0.315 32.012 32.500 -0.289 0.000 0.712 125 K HN 0.288 nan 8.250 nan 0.000 0.441 126 L N 1.818 122.921 121.223 -0.200 0.000 2.093 126 L HA -0.088 4.230 4.340 -0.036 0.000 0.208 126 L C 2.076 178.885 176.870 -0.102 0.000 1.085 126 L CA 1.651 56.425 54.840 -0.111 0.000 0.755 126 L CB -0.688 41.378 42.059 0.012 0.000 0.904 126 L HN 0.256 nan 8.230 nan 0.000 0.435 127 E N -1.499 118.655 120.200 -0.076 0.000 2.106 127 E HA -0.247 4.082 4.350 -0.036 0.000 0.192 127 E C 2.158 178.551 176.600 -0.345 0.000 0.984 127 E CA 0.983 57.356 56.400 -0.044 0.000 0.806 127 E CB -0.221 29.570 29.700 0.153 0.000 0.750 127 E HN 0.374 nan 8.360 nan 0.000 0.458 128 F N 0.750 120.213 119.950 -0.812 0.000 2.095 128 F HA -0.275 4.225 4.527 -0.045 0.000 0.298 128 F C 2.041 177.500 175.800 -0.569 0.000 1.104 128 F CA 1.570 58.867 58.000 -1.172 0.000 1.232 128 F CB -0.271 38.130 39.000 -0.998 0.000 0.987 128 F HN 0.032 nan 8.300 nan 0.000 0.475 129 Y N 0.423 120.534 120.300 -0.315 0.000 2.114 129 Y HA -0.373 4.153 4.550 -0.040 0.000 0.282 129 Y C 2.503 178.252 175.900 -0.252 0.000 1.165 129 Y CA 1.054 58.772 58.100 -0.637 0.000 1.148 129 Y CB -0.393 37.132 38.460 -1.559 0.000 0.972 129 Y HN 0.085 nan 8.280 nan 0.000 0.504 130 D N -0.166 120.224 120.400 -0.017 0.000 2.092 130 D HA -0.203 4.415 4.640 -0.036 0.000 0.193 130 D C 2.224 178.456 176.300 -0.114 0.000 0.994 130 D CA 1.424 55.457 54.000 0.054 0.000 0.828 130 D CB -0.585 40.239 40.800 0.041 0.000 0.963 130 D HN 0.369 nan 8.370 nan 0.000 0.450 131 A N 0.511 123.159 122.820 -0.285 0.000 1.940 131 A HA -0.194 4.104 4.320 -0.036 0.000 0.219 131 A C 2.106 179.215 177.584 -0.792 0.000 1.176 131 A CA 1.286 53.076 52.037 -0.412 0.000 0.631 131 A CB -0.980 17.782 19.000 -0.396 0.000 0.814 131 A HN 0.312 nan 8.150 nan 0.000 0.446 132 F N 0.111 119.474 119.950 -0.979 0.000 2.146 132 F HA -0.092 4.407 4.527 -0.048 0.000 0.298 132 F C 1.830 177.309 175.800 -0.534 0.000 1.096 132 F CA 1.472 58.822 58.000 -1.084 0.000 1.275 132 F CB -0.210 38.592 39.000 -0.331 0.000 1.008 132 F HN 0.171 nan 8.300 nan 0.000 0.480 133 L N 0.758 121.672 121.223 -0.515 0.000 2.017 133 L HA -0.204 4.114 4.340 -0.036 0.000 0.208 133 L C 2.394 178.998 176.870 -0.442 0.000 1.073 133 L CA 2.278 56.810 54.840 -0.513 0.000 0.745 133 L CB -0.958 41.083 42.059 -0.031 0.000 0.894 133 L HN 0.364 nan 8.230 nan 0.000 0.432 134 E N -0.439 119.572 120.200 -0.314 0.000 2.110 134 E HA -0.287 4.041 4.350 -0.036 0.000 0.193 134 E C 1.784 178.231 176.600 -0.255 0.000 0.988 134 E CA 1.496 57.763 56.400 -0.222 0.000 0.804 134 E CB -0.016 29.592 29.700 -0.155 0.000 0.745 134 E HN 0.516 nan 8.360 nan 0.000 0.458 135 D N -0.072 120.086 120.400 -0.404 0.000 2.097 135 D HA -0.135 4.483 4.640 -0.036 0.000 0.197 135 D C 2.029 178.224 176.300 -0.175 0.000 0.984 135 D CA 0.908 54.742 54.000 -0.277 0.000 0.826 135 D CB 0.134 40.706 40.800 -0.380 0.000 0.973 135 D HN 0.137 nan 8.370 nan 0.000 0.460 136 V N 1.202 120.859 119.914 -0.429 0.000 2.515 136 V HA -0.171 3.928 4.120 -0.036 0.000 0.250 136 V C 1.850 177.890 176.094 -0.090 0.000 1.058 136 V CA 1.474 63.548 62.300 -0.377 0.000 1.064 136 V CB -0.381 30.874 31.823 -0.946 0.000 0.675 136 V HN 0.155 nan 8.190 nan 0.000 0.461 137 N N 0.526 119.168 118.700 -0.098 0.000 2.106 137 N HA -0.157 4.562 4.740 -0.036 0.000 0.188 137 N C 1.947 177.468 175.510 0.018 0.000 1.029 137 N CA 1.738 54.803 53.050 0.026 0.000 0.848 137 N CB -0.599 37.886 38.487 -0.003 0.000 1.007 137 N HN 0.493 nan 8.380 nan 0.000 0.423 138 R N 1.161 121.655 120.500 -0.010 0.000 2.117 138 R HA -0.119 4.199 4.340 -0.036 0.000 0.243 138 R C 1.343 177.664 176.300 0.035 0.000 1.143 138 R CA 1.275 57.379 56.100 0.007 0.000 0.968 138 R CB 0.107 30.405 30.300 -0.003 0.000 0.863 138 R HN 0.172 nan 8.270 nan 0.000 0.444 139 E N 0.151 120.389 120.200 0.064 0.000 2.072 139 E HA -0.164 4.165 4.350 -0.036 0.000 0.190 139 E C 1.996 178.651 176.600 0.092 0.000 0.982 139 E CA 0.545 57.005 56.400 0.100 0.000 0.803 139 E CB -0.295 29.518 29.700 0.187 0.000 0.755 139 E HN 0.257 nan 8.360 nan 0.000 0.453 140 R N 1.464 122.023 120.500 0.099 0.000 2.081 140 R HA -0.134 4.184 4.340 -0.036 0.000 0.235 140 R C 1.225 177.545 176.300 0.034 0.000 1.131 140 R CA 1.370 57.517 56.100 0.078 0.000 0.960 140 R CB -0.332 30.029 30.300 0.103 0.000 0.856 140 R HN 0.037 nan 8.270 nan 0.000 0.436 141 D N 0.267 120.683 120.400 0.027 0.000 2.218 141 D HA -0.102 4.516 4.640 -0.036 0.000 0.204 141 D C 1.562 177.869 176.300 0.013 0.000 0.976 141 D CA 1.607 55.613 54.000 0.010 0.000 0.853 141 D CB -0.079 40.725 40.800 0.006 0.000 0.939 141 D HN 0.374 nan 8.370 nan 0.000 0.481 142 S N -1.089 114.623 115.700 0.022 0.000 2.603 142 S HA 0.275 4.723 4.470 -0.036 0.000 0.220 142 S C 1.615 176.227 174.600 0.020 0.000 0.967 142 S CA 0.415 58.627 58.200 0.020 0.000 0.920 142 S CB 0.248 63.462 63.200 0.024 0.000 0.773 142 S HN 0.290 nan 8.310 nan 0.000 0.529 143 G N 1.447 110.259 108.800 0.020 0.000 2.132 143 G HA2 -0.203 3.735 3.960 -0.036 0.000 0.228 143 G HA3 -0.203 3.735 3.960 -0.036 0.000 0.228 143 G C -0.010 174.901 174.900 0.020 0.000 1.000 143 G CA -0.447 44.664 45.100 0.018 0.000 0.693 143 G HN 0.495 nan 8.290 nan 0.000 0.515 144 R N -0.012 120.506 120.500 0.030 0.000 2.500 144 R HA 0.401 4.719 4.340 -0.036 0.000 0.277 144 R C -0.332 175.975 176.300 0.013 0.000 1.026 144 R CA -0.766 55.353 56.100 0.032 0.000 1.058 144 R CB 0.537 30.877 30.300 0.067 0.000 1.078 144 R HN 0.162 nan 8.270 nan 0.000 0.509 145 N N 1.259 119.924 118.700 -0.058 0.000 2.438 145 N HA 0.225 4.944 4.740 -0.036 0.000 0.282 145 N C -0.394 175.099 175.510 -0.028 0.000 1.037 145 N CA -0.365 52.559 53.050 -0.210 0.000 0.942 145 N CB 1.879 39.884 38.487 -0.803 0.000 1.136 145 N HN 0.313 nan 8.380 nan 0.000 0.481 146 V N -0.050 119.937 119.914 0.122 0.000 2.667 146 V HA 0.683 4.781 4.120 -0.036 0.000 0.308 146 V C 0.049 176.399 176.094 0.427 0.000 1.048 146 V CA -0.829 61.676 62.300 0.342 0.000 0.928 146 V CB 1.647 33.680 31.823 0.350 0.000 1.004 146 V HN 0.430 nan 8.190 nan 0.000 0.444 147 I N 4.248 125.130 120.570 0.520 0.000 2.439 147 I HA 0.497 4.645 4.170 -0.036 0.000 0.285 147 I C -1.213 175.275 176.117 0.619 0.000 1.021 147 I CA -0.358 61.270 61.300 0.548 0.000 1.091 147 I CB 1.895 40.149 38.000 0.424 0.000 1.242 147 I HN 0.535 nan 8.210 nan 0.000 0.439 148 I N 6.764 127.719 120.570 0.642 0.000 2.339 148 I HA 0.415 4.563 4.170 -0.036 0.000 0.290 148 I C 0.107 176.564 176.117 0.566 0.000 0.994 148 I CA -0.298 61.384 61.300 0.637 0.000 1.191 148 I CB 1.290 39.712 38.000 0.702 0.000 1.343 148 I HN 0.607 nan 8.210 nan 0.000 0.458 149 C N 3.222 122.706 119.300 0.306 0.000 2.971 149 C HA 1.077 5.516 4.460 -0.036 0.000 0.310 149 C C 0.277 175.341 174.990 0.123 0.000 1.285 149 C CA -0.110 58.892 59.018 -0.027 0.000 1.593 149 C CB 1.037 28.253 27.740 -0.873 0.000 2.076 149 C HN 1.294 nan 8.230 nan 0.000 0.472 150 G N 0.873 109.763 108.800 0.150 0.000 2.315 150 G HA2 0.295 4.234 3.960 -0.036 0.000 0.296 150 G HA3 0.295 4.234 3.960 -0.036 0.000 0.296 150 G C -1.896 173.205 174.900 0.335 0.000 1.289 150 G CA -0.119 45.066 45.100 0.142 0.000 0.996 150 G HN 1.028 nan 8.290 nan 0.000 0.487 151 D N -0.103 120.438 120.400 0.236 0.000 2.352 151 D HA 0.515 5.134 4.640 -0.036 0.000 0.245 151 D C 0.754 177.314 176.300 0.433 0.000 1.224 151 D CA -0.521 53.671 54.000 0.320 0.000 0.879 151 D CB 0.289 41.199 40.800 0.183 0.000 1.057 151 D HN 0.186 nan 8.370 nan 0.000 0.491 152 F N 2.395 122.563 119.950 0.363 0.000 2.743 152 F HA 0.076 4.581 4.527 -0.036 0.000 0.297 152 F C 1.509 177.349 175.800 0.067 0.000 1.131 152 F CA -0.126 57.943 58.000 0.116 0.000 1.426 152 F CB -0.122 38.877 39.000 -0.002 0.000 1.116 152 F HN 0.393 nan 8.300 nan 0.000 0.583 153 N N 0.528 119.393 118.700 0.274 0.000 2.708 153 N HA -0.185 4.534 4.740 -0.036 0.000 0.251 153 N C -0.728 174.885 175.510 0.170 0.000 1.123 153 N CA 1.396 54.506 53.050 0.100 0.000 0.739 153 N CB -1.504 36.944 38.487 -0.065 0.000 1.113 153 N HN 0.174 nan 8.380 nan 0.000 0.561 154 T N -0.592 114.173 114.554 0.352 0.000 3.071 154 T HA 0.597 4.925 4.350 -0.036 0.000 0.311 154 T C -0.331 174.704 174.700 0.558 0.000 1.042 154 T CA -0.210 62.138 62.100 0.414 0.000 1.028 154 T CB 1.914 70.993 68.868 0.352 0.000 1.068 154 T HN 0.297 nan 8.240 nan 0.000 0.451 155 A N 1.978 125.177 122.820 0.632 0.000 2.362 155 A HA 0.383 4.681 4.320 -0.036 0.000 0.276 155 A C 1.009 178.979 177.584 0.644 0.000 1.153 155 A CA -0.254 52.168 52.037 0.642 0.000 0.813 155 A CB -0.073 19.240 19.000 0.521 0.000 1.081 155 A HN 1.131 nan 8.150 nan 0.000 0.507 156 H N 2.592 121.947 119.070 0.475 0.000 2.261 156 H HA 0.023 4.559 4.556 -0.034 0.000 0.301 156 H C 0.735 176.217 175.328 0.258 0.000 1.067 156 H CA 1.359 57.587 56.048 0.300 0.000 1.297 156 H CB 0.183 30.113 29.762 0.280 0.000 1.377 156 H HN 0.717 nan 8.280 nan 0.000 0.492 157 R N -0.246 120.351 120.500 0.162 0.000 2.943 157 R HA 0.147 4.465 4.340 -0.036 0.000 0.246 157 R C 1.412 177.928 176.300 0.359 0.000 1.201 157 R CA -0.504 55.640 56.100 0.073 0.000 1.056 157 R CB 1.028 31.235 30.300 -0.155 0.000 1.243 157 R HN 0.320 nan 8.270 nan 0.000 0.498 158 E N 0.725 121.115 120.200 0.317 0.000 2.118 158 E HA -0.218 4.110 4.350 -0.036 0.000 0.195 158 E C 1.658 178.284 176.600 0.045 0.000 0.992 158 E CA 1.401 57.940 56.400 0.231 0.000 0.804 158 E CB -0.190 29.607 29.700 0.161 0.000 0.741 158 E HN 0.481 nan 8.360 nan 0.000 0.458 159 I N 0.491 121.101 120.570 0.066 0.000 3.241 159 I HA -0.151 3.998 4.170 -0.036 0.000 0.280 159 I C 0.636 176.805 176.117 0.087 0.000 1.320 159 I CA 1.178 62.509 61.300 0.053 0.000 1.413 159 I CB 0.172 38.196 38.000 0.039 0.000 1.060 159 I HN -0.139 nan 8.210 nan 0.000 0.500 160 D N 1.988 122.456 120.400 0.113 0.000 2.368 160 D HA 0.269 4.887 4.640 -0.036 0.000 0.218 160 D C 0.157 176.544 176.300 0.145 0.000 1.112 160 D CA 0.288 54.394 54.000 0.177 0.000 0.834 160 D CB 0.474 41.433 40.800 0.264 0.000 0.953 160 D HN 0.476 nan 8.370 nan 0.000 0.505 161 L N -4.578 116.635 121.223 -0.017 0.000 2.653 161 L HA 0.681 5.000 4.340 -0.036 0.000 0.257 161 L C 0.488 177.141 176.870 -0.363 0.000 0.969 161 L CA -0.992 53.618 54.840 -0.384 0.000 0.869 161 L CB 1.363 42.785 42.059 -1.062 0.000 1.439 161 L HN -0.275 nan 8.230 nan 0.000 0.414 162 A N 1.942 124.437 122.820 -0.541 0.000 1.851 162 A HA 0.031 4.329 4.320 -0.036 0.000 0.216 162 A C 1.131 178.560 177.584 -0.257 0.000 1.195 162 A CA 1.281 53.147 52.037 -0.284 0.000 0.622 162 A CB -0.369 18.451 19.000 -0.300 0.000 0.831 162 A HN 0.760 nan 8.150 nan 0.000 0.444 163 R N -0.122 120.157 120.500 -0.367 0.000 2.332 163 R HA 0.251 4.569 4.340 -0.036 0.000 0.306 163 R C -2.225 173.818 176.300 -0.429 0.000 1.117 163 R CA -1.700 54.231 56.100 -0.282 0.000 1.108 163 R CB 1.121 31.325 30.300 -0.159 0.000 1.126 163 R HN 0.381 nan 8.270 nan 0.000 0.548 164 P HA -0.116 nan 4.420 nan 0.000 0.217 164 P C 0.660 177.877 177.300 -0.138 0.000 1.154 164 P CA 1.027 63.824 63.100 -0.505 0.000 0.841 164 P CB 0.427 31.928 31.700 -0.331 0.000 0.788 165 K N 0.265 120.627 120.400 -0.064 0.000 2.057 165 K HA -0.118 4.181 4.320 -0.036 0.000 0.207 165 K C 1.981 178.601 176.600 0.033 0.000 1.049 165 K CA 1.373 57.669 56.287 0.016 0.000 0.931 165 K CB -0.132 32.374 32.500 0.010 0.000 0.714 165 K HN 0.250 nan 8.250 nan 0.000 0.440 166 E N -0.054 120.150 120.200 0.008 0.000 2.502 166 E HA -0.067 4.262 4.350 -0.036 0.000 0.194 166 E C 0.645 177.288 176.600 0.072 0.000 1.062 166 E CA 0.565 56.988 56.400 0.038 0.000 0.867 166 E CB 0.099 29.818 29.700 0.032 0.000 0.888 166 E HN 0.225 nan 8.360 nan 0.000 0.510 167 N N 0.858 119.596 118.700 0.065 0.000 2.250 167 N HA 0.011 4.729 4.740 -0.036 0.000 0.190 167 N C 1.113 176.783 175.510 0.266 0.000 1.116 167 N CA 0.589 53.725 53.050 0.144 0.000 0.881 167 N CB 0.632 39.125 38.487 0.011 0.000 1.006 167 N HN 0.151 nan 8.380 nan 0.000 0.491 168 S N 0.871 116.741 115.700 0.282 0.000 2.547 168 S HA -0.104 4.344 4.470 -0.036 0.000 0.235 168 S C 1.105 175.812 174.600 0.179 0.000 0.980 168 S CA 0.674 59.061 58.200 0.312 0.000 0.941 168 S CB -0.571 62.785 63.200 0.259 0.000 0.763 168 S HN 0.515 nan 8.310 nan 0.000 0.532 169 N N 0.200 118.994 118.700 0.156 0.000 2.203 169 N HA 0.197 4.916 4.740 -0.036 0.000 0.207 169 N C -0.399 175.189 175.510 0.131 0.000 1.130 169 N CA -0.299 52.823 53.050 0.120 0.000 0.861 169 N CB 0.417 38.958 38.487 0.089 0.000 1.005 169 N HN 0.201 nan 8.380 nan 0.000 0.507 170 V N 0.406 120.430 119.914 0.182 0.000 2.532 170 V HA 0.352 4.450 4.120 -0.036 0.000 0.295 170 V C 0.516 176.736 176.094 0.211 0.000 1.041 170 V CA -1.272 61.139 62.300 0.185 0.000 0.926 170 V CB 1.449 33.409 31.823 0.230 0.000 0.992 170 V HN 0.274 nan 8.190 nan 0.000 0.457 171 S N 2.889 118.670 115.700 0.136 0.000 2.544 171 S HA 0.431 4.879 4.470 -0.036 0.000 0.290 171 S C 1.181 175.867 174.600 0.143 0.000 1.276 171 S CA 0.938 59.206 58.200 0.114 0.000 1.075 171 S CB -0.132 63.090 63.200 0.037 0.000 0.849 171 S HN 1.810 nan 8.310 nan 0.000 0.494 172 G N 3.641 112.577 108.800 0.228 0.000 2.545 172 G HA2 -0.159 3.779 3.960 -0.036 0.000 0.195 172 G HA3 -0.159 3.779 3.960 -0.036 0.000 0.195 172 G C 0.174 175.462 174.900 0.646 0.000 1.009 172 G CA 0.126 45.446 45.100 0.367 0.000 0.703 172 G HN 0.832 nan 8.290 nan 0.000 0.479 173 F N 2.109 122.256 119.950 0.328 0.000 2.901 173 F HA 0.539 5.043 4.527 -0.037 0.000 0.329 173 F C 0.608 176.497 175.800 0.148 0.000 1.185 173 F CA -0.774 57.356 58.000 0.217 0.000 1.114 173 F CB 0.295 39.367 39.000 0.121 0.000 1.199 173 F HN 0.036 nan 8.300 nan 0.000 0.513 174 L N 2.794 124.094 121.223 0.128 0.000 2.490 174 L HA 0.087 4.405 4.340 -0.036 0.000 0.274 174 L C -1.107 175.732 176.870 -0.053 0.000 1.201 174 L CA -1.151 53.717 54.840 0.046 0.000 0.869 174 L CB 0.203 42.309 42.059 0.078 0.000 1.123 174 L HN -0.048 nan 8.230 nan 0.000 0.484 175 P HA -0.175 nan 4.420 nan 0.000 0.216 175 P C 1.681 178.971 177.300 -0.016 0.000 1.150 175 P CA 0.875 63.925 63.100 -0.083 0.000 0.843 175 P CB 0.140 31.813 31.700 -0.045 0.000 0.787 176 V N 0.356 120.287 119.914 0.027 0.000 2.282 176 V HA -0.283 3.815 4.120 -0.036 0.000 0.249 176 V C 2.197 178.360 176.094 0.114 0.000 1.057 176 V CA 2.023 64.365 62.300 0.069 0.000 1.032 176 V CB -1.409 30.460 31.823 0.075 0.000 0.645 176 V HN 0.233 nan 8.190 nan 0.000 0.447 177 E N 0.027 120.295 120.200 0.113 0.000 2.107 177 E HA -0.149 4.179 4.350 -0.036 0.000 0.191 177 E C 2.453 179.146 176.600 0.155 0.000 0.982 177 E CA 0.888 57.394 56.400 0.177 0.000 0.809 177 E CB -0.193 29.616 29.700 0.182 0.000 0.756 177 E HN 0.586 nan 8.360 nan 0.000 0.459 178 R N 0.808 121.345 120.500 0.061 0.000 2.092 178 R HA -0.013 4.305 4.340 -0.036 0.000 0.231 178 R C 2.418 178.769 176.300 0.084 0.000 1.119 178 R CA 0.996 57.126 56.100 0.050 0.000 0.970 178 R CB -0.311 29.902 30.300 -0.145 0.000 0.864 178 R HN 0.084 nan 8.270 nan 0.000 0.440 179 A N 0.746 123.601 122.820 0.059 0.000 1.940 179 A HA -0.209 4.089 4.320 -0.036 0.000 0.219 179 A C 1.888 179.500 177.584 0.047 0.000 1.176 179 A CA 1.200 53.266 52.037 0.049 0.000 0.631 179 A CB -0.799 18.230 19.000 0.048 0.000 0.814 179 A HN 0.601 nan 8.150 nan 0.000 0.446 180 W N 0.718 121.964 121.300 -0.089 0.000 2.355 180 W HA -0.165 4.470 4.660 -0.041 0.000 0.309 180 W C 1.756 178.145 176.519 -0.217 0.000 1.206 180 W CA 1.984 59.225 57.345 -0.173 0.000 1.284 180 W CB -0.206 29.077 29.460 -0.295 0.000 1.145 180 W HN 0.299 nan 8.180 nan 0.000 0.502 181 I N 0.627 121.133 120.570 -0.107 0.000 2.361 181 I HA -0.306 3.842 4.170 -0.036 0.000 0.251 181 I C 1.998 177.866 176.117 -0.416 0.000 1.133 181 I CA 1.512 62.600 61.300 -0.354 0.000 1.413 181 I CB -0.730 37.086 38.000 -0.306 0.000 1.073 181 I HN -0.033 nan 8.210 nan 0.000 0.424 182 D N 1.263 121.546 120.400 -0.195 0.000 2.087 182 D HA -0.232 4.386 4.640 -0.036 0.000 0.192 182 D C 2.047 178.212 176.300 -0.224 0.000 0.993 182 D CA 1.415 55.347 54.000 -0.112 0.000 0.828 182 D CB -0.272 40.521 40.800 -0.012 0.000 0.968 182 D HN 0.262 nan 8.370 nan 0.000 0.448 183 K N -0.146 120.082 120.400 -0.288 0.000 2.001 183 K HA -0.221 4.077 4.320 -0.036 0.000 0.214 183 K C 2.193 178.563 176.600 -0.384 0.000 1.050 183 K CA 1.204 57.301 56.287 -0.316 0.000 0.934 183 K CB -0.457 31.834 32.500 -0.348 0.000 0.718 183 K HN -0.006 nan 8.250 nan 0.000 0.443 184 F N 1.901 121.293 119.950 -0.930 0.000 2.063 184 F HA -0.265 4.238 4.527 -0.040 0.000 0.298 184 F C 1.820 177.380 175.800 -0.401 0.000 1.105 184 F CA 1.729 59.173 58.000 -0.926 0.000 1.215 184 F CB -0.633 37.390 39.000 -1.628 0.000 0.972 184 F HN 0.081 nan 8.300 nan 0.000 0.483 185 I N 0.104 120.355 120.570 -0.532 0.000 2.179 185 I HA -0.282 3.866 4.170 -0.036 0.000 0.242 185 I C 2.204 178.205 176.117 -0.193 0.000 1.088 185 I CA 1.738 62.818 61.300 -0.366 0.000 1.357 185 I CB -0.638 37.226 38.000 -0.226 0.000 1.051 185 I HN 0.140 nan 8.210 nan 0.000 0.409 186 E N 0.637 120.739 120.200 -0.164 0.000 2.463 186 E HA -0.159 4.169 4.350 -0.036 0.000 0.201 186 E C 1.386 177.930 176.600 -0.094 0.000 1.045 186 E CA 0.527 56.859 56.400 -0.112 0.000 0.872 186 E CB -0.151 29.490 29.700 -0.099 0.000 0.797 186 E HN 0.496 nan 8.360 nan 0.000 0.538 187 N N -0.519 118.138 118.700 -0.071 0.000 2.336 187 N HA 0.012 4.730 4.740 -0.036 0.000 0.189 187 N C 0.455 175.906 175.510 -0.099 0.000 1.113 187 N CA 0.611 53.655 53.050 -0.010 0.000 0.858 187 N CB 1.054 39.604 38.487 0.106 0.000 0.970 187 N HN 0.176 nan 8.380 nan 0.000 0.471 188 G N 0.726 109.408 108.800 -0.197 0.000 2.337 188 G HA2 -0.157 3.782 3.960 -0.036 0.000 0.134 188 G HA3 -0.157 3.782 3.960 -0.036 0.000 0.134 188 G C -1.040 173.454 174.900 -0.678 0.000 1.052 188 G CA -0.628 44.232 45.100 -0.401 0.000 0.737 188 G HN 0.225 nan 8.290 nan 0.000 0.485 189 Y N -1.520 118.654 120.300 -0.210 0.000 2.553 189 Y HA 0.698 5.225 4.550 -0.037 0.000 0.347 189 Y C 0.128 175.965 175.900 -0.104 0.000 1.019 189 Y CA -1.307 56.675 58.100 -0.197 0.000 1.032 189 Y CB 2.512 40.634 38.460 -0.563 0.000 1.284 189 Y HN 0.160 nan 8.280 nan 0.000 0.466 190 V N 1.425 121.478 119.914 0.232 0.000 2.531 190 V HA 0.185 4.284 4.120 -0.036 0.000 0.301 190 V C -0.769 175.258 176.094 -0.111 0.000 1.034 190 V CA -1.040 61.307 62.300 0.079 0.000 0.865 190 V CB 1.797 33.629 31.823 0.015 0.000 0.995 190 V HN 0.726 nan 8.190 nan 0.000 0.424 191 D N 3.619 123.815 120.400 -0.339 0.000 2.357 191 D HA 0.000 4.619 4.640 -0.036 0.000 0.265 191 D C 1.615 177.790 176.300 -0.209 0.000 1.334 191 D CA 0.633 54.243 54.000 -0.649 0.000 0.984 191 D CB 1.333 41.961 40.800 -0.287 0.000 1.077 191 D HN 0.821 nan 8.370 nan 0.000 0.514 192 T N 1.517 116.005 114.554 -0.112 0.000 2.759 192 T HA -0.256 4.072 4.350 -0.036 0.000 0.269 192 T C 1.885 176.720 174.700 0.224 0.000 1.042 192 T CA 0.607 62.766 62.100 0.099 0.000 1.140 192 T CB -0.533 68.460 68.868 0.209 0.000 0.864 192 T HN 0.364 nan 8.240 nan 0.000 0.455 193 F N 2.731 122.736 119.950 0.092 0.000 2.134 193 F HA 0.073 4.578 4.527 -0.036 0.000 0.299 193 F C 2.398 178.267 175.800 0.115 0.000 1.097 193 F CA 0.951 59.042 58.000 0.152 0.000 1.264 193 F CB -0.218 38.825 39.000 0.071 0.000 1.001 193 F HN -0.032 nan 8.300 nan 0.000 0.479 194 R N -0.092 120.384 120.500 -0.040 0.000 2.339 194 R HA -0.023 4.296 4.340 -0.036 0.000 0.199 194 R C 1.885 178.046 176.300 -0.233 0.000 1.018 194 R CA 0.602 56.607 56.100 -0.158 0.000 1.036 194 R CB -0.579 29.713 30.300 -0.013 0.000 0.899 194 R HN 0.434 nan 8.270 nan 0.000 0.473 195 M N -0.929 118.481 119.600 -0.317 0.000 2.319 195 M HA -0.023 4.435 4.480 -0.036 0.000 0.265 195 M C 0.648 176.457 176.300 -0.819 0.000 1.068 195 M CA 1.666 56.586 55.300 -0.634 0.000 1.118 195 M CB 0.160 32.193 32.600 -0.945 0.000 1.395 195 M HN 0.030 nan 8.290 nan 0.000 0.435 196 F N -1.884 117.949 119.950 -0.196 0.000 2.789 196 F HA 0.270 4.774 4.527 -0.038 0.000 0.320 196 F C 0.331 175.970 175.800 -0.268 0.000 1.079 196 F CA -0.620 57.268 58.000 -0.186 0.000 1.205 196 F CB 0.274 39.200 39.000 -0.124 0.000 1.046 196 F HN -0.029 nan 8.300 nan 0.000 0.586 197 N N -0.675 117.834 118.700 -0.318 0.000 2.399 197 N HA 0.347 5.066 4.740 -0.036 0.000 0.284 197 N C -0.193 175.126 175.510 -0.318 0.000 1.025 197 N CA -0.030 52.774 53.050 -0.410 0.000 0.885 197 N CB 1.570 39.541 38.487 -0.861 0.000 1.339 197 N HN -0.140 nan 8.380 nan 0.000 0.487 198 S N 0.817 116.419 115.700 -0.164 0.000 2.603 198 S HA 0.172 4.620 4.470 -0.036 0.000 0.232 198 S C -0.455 174.110 174.600 -0.057 0.000 1.016 198 S CA -0.332 57.807 58.200 -0.101 0.000 0.976 198 S CB 0.027 63.180 63.200 -0.079 0.000 0.921 198 S HN 0.652 nan 8.310 nan 0.000 0.516 199 D N 3.367 123.738 120.400 -0.049 0.000 2.368 199 D HA 0.249 4.867 4.640 -0.036 0.000 0.240 199 D C -1.945 174.349 176.300 -0.010 0.000 1.169 199 D CA -0.774 53.214 54.000 -0.020 0.000 0.906 199 D CB 0.454 41.249 40.800 -0.008 0.000 1.187 199 D HN 0.144 nan 8.370 nan 0.000 0.435 200 P HA 0.230 nan 4.420 nan 0.000 0.306 200 P C 0.304 177.540 177.300 -0.106 0.000 1.309 200 P CA -0.538 62.543 63.100 -0.031 0.000 0.759 200 P CB 0.356 32.056 31.700 -0.001 0.000 1.314 201 G N -0.924 107.743 108.800 -0.221 0.000 2.249 201 G HA2 -0.241 3.698 3.960 -0.036 0.000 0.273 201 G HA3 -0.241 3.698 3.960 -0.036 0.000 0.273 201 G C -0.113 174.333 174.900 -0.757 0.000 1.036 201 G CA 0.171 44.982 45.100 -0.482 0.000 0.824 201 G HN 0.591 nan 8.290 nan 0.000 0.504 202 Q N -0.462 118.858 119.800 -0.800 0.000 2.368 202 Q HA 0.683 5.001 4.340 -0.036 0.000 0.263 202 Q C -0.384 175.268 176.000 -0.581 0.000 1.009 202 Q CA -0.392 55.138 55.803 -0.456 0.000 0.818 202 Q CB 0.734 29.484 28.738 0.020 0.000 1.239 202 Q HN 0.515 nan 8.270 nan 0.000 0.464 203 Y N -0.630 119.663 120.300 -0.013 0.000 2.570 203 Y HA 0.474 5.002 4.550 -0.037 0.000 0.345 203 Y C 1.165 176.788 175.900 -0.460 0.000 1.014 203 Y CA -0.907 57.041 58.100 -0.253 0.000 1.063 203 Y CB 2.225 40.457 38.460 -0.380 0.000 1.272 203 Y HN 0.580 nan 8.280 nan 0.000 0.477 204 T N -3.968 110.332 114.554 -0.424 0.000 3.004 204 T HA 0.131 4.459 4.350 -0.036 0.000 0.266 204 T C -0.747 173.635 174.700 -0.530 0.000 0.986 204 T CA -0.199 61.664 62.100 -0.395 0.000 0.902 204 T CB 0.193 68.970 68.868 -0.151 0.000 1.118 204 T HN 0.611 nan 8.240 nan 0.000 0.522 205 W N 0.924 121.573 121.300 -1.086 0.000 3.129 205 W HA 0.618 5.256 4.660 -0.037 0.000 0.333 205 W C -2.510 173.422 176.519 -0.978 0.000 1.141 205 W CA -1.406 55.352 57.345 -0.978 0.000 1.224 205 W CB 1.302 30.244 29.460 -0.864 0.000 1.393 205 W HN 0.074 nan 8.180 nan 0.000 0.499 206 W N 4.368 124.924 121.300 -1.240 0.000 2.998 206 W HA 0.334 4.972 4.660 -0.036 0.000 0.335 206 W C -0.162 175.316 176.519 -1.736 0.000 1.110 206 W CA -1.287 55.316 57.345 -1.236 0.000 1.230 206 W CB 1.819 30.948 29.460 -0.552 0.000 1.405 206 W HN 0.308 nan 8.180 nan 0.000 0.493 207 S N 1.814 116.716 115.700 -1.329 0.000 2.546 207 S HA -0.050 4.399 4.470 -0.036 0.000 0.290 207 S C 0.998 175.444 174.600 -0.257 0.000 1.262 207 S CA 0.245 58.023 58.200 -0.703 0.000 1.083 207 S CB 0.047 63.101 63.200 -0.243 0.000 0.859 207 S HN 0.442 nan 8.310 nan 0.000 0.495 208 Y N 3.809 124.011 120.300 -0.163 0.000 2.315 208 Y HA -0.132 4.396 4.550 -0.036 0.000 0.288 208 Y C 2.577 178.450 175.900 -0.045 0.000 1.154 208 Y CA 0.712 58.770 58.100 -0.071 0.000 1.229 208 Y CB 0.101 38.556 38.460 -0.008 0.000 0.980 208 Y HN 0.626 nan 8.280 nan 0.000 0.540 209 R N -0.395 120.191 120.500 0.143 0.000 2.237 209 R HA -0.069 4.249 4.340 -0.036 0.000 0.219 209 R C 1.050 177.381 176.300 0.052 0.000 1.080 209 R CA 1.643 57.798 56.100 0.092 0.000 0.995 209 R CB -0.394 29.961 30.300 0.092 0.000 0.875 209 R HN 0.342 nan 8.270 nan 0.000 0.462 210 T N -2.877 111.699 114.554 0.037 0.000 3.231 210 T HA 0.265 4.594 4.350 -0.036 0.000 0.292 210 T C 0.173 174.876 174.700 0.006 0.000 1.001 210 T CA -0.566 61.546 62.100 0.020 0.000 0.920 210 T CB 0.334 69.215 68.868 0.022 0.000 1.140 210 T HN 0.084 nan 8.240 nan 0.000 0.525 211 R N 0.751 121.257 120.500 0.011 0.000 3.333 211 R HA -0.220 4.098 4.340 -0.036 0.000 0.256 211 R C 1.357 177.630 176.300 -0.046 0.000 1.010 211 R CA 0.342 56.436 56.100 -0.010 0.000 0.680 211 R CB -1.744 28.545 30.300 -0.019 0.000 1.102 211 R HN 0.632 nan 8.270 nan 0.000 0.440 212 A N 0.275 123.064 122.820 -0.051 0.000 2.015 212 A HA -0.146 4.152 4.320 -0.036 0.000 0.219 212 A C 2.007 179.522 177.584 -0.115 0.000 1.163 212 A CA 1.418 53.428 52.037 -0.045 0.000 0.646 212 A CB -0.259 18.724 19.000 -0.028 0.000 0.806 212 A HN 0.518 nan 8.150 nan 0.000 0.448 213 R N 0.542 120.871 120.500 -0.285 0.000 2.092 213 R HA -0.171 4.147 4.340 -0.036 0.000 0.231 213 R C 2.004 178.013 176.300 -0.485 0.000 1.119 213 R CA 1.687 57.338 56.100 -0.749 0.000 0.970 213 R CB -0.264 29.512 30.300 -0.874 0.000 0.864 213 R HN 0.805 nan 8.270 nan 0.000 0.440 214 E N -0.529 119.512 120.200 -0.265 0.000 2.338 214 E HA -0.183 4.146 4.350 -0.036 0.000 0.197 214 E C 1.636 178.170 176.600 -0.110 0.000 1.007 214 E CA 0.772 57.070 56.400 -0.170 0.000 0.849 214 E CB -0.020 29.614 29.700 -0.110 0.000 0.774 214 E HN 0.285 nan 8.360 nan 0.000 0.506 215 R N 0.127 120.573 120.500 -0.091 0.000 2.265 215 R HA 0.066 4.384 4.340 -0.036 0.000 0.194 215 R C 0.183 176.494 176.300 0.017 0.000 0.931 215 R CA 0.399 56.482 56.100 -0.028 0.000 1.032 215 R CB 0.156 30.451 30.300 -0.009 0.000 0.980 215 R HN 0.084 nan 8.270 nan 0.000 0.497 216 N N 0.162 118.860 118.700 -0.003 0.000 2.754 216 N HA -0.142 4.577 4.740 -0.036 0.000 0.248 216 N C -1.309 174.389 175.510 0.314 0.000 1.093 216 N CA 0.391 53.563 53.050 0.204 0.000 0.699 216 N CB -0.999 37.642 38.487 0.257 0.000 1.016 216 N HN -0.070 nan 8.380 nan 0.000 0.552 217 V N 0.446 120.468 119.914 0.179 0.000 2.223 217 V HA 0.624 4.722 4.120 -0.036 0.000 0.249 217 V C 1.391 177.486 176.094 0.001 0.000 1.233 217 V CA 0.435 62.758 62.300 0.039 0.000 1.131 217 V CB 0.344 32.184 31.823 0.029 0.000 1.298 217 V HN 0.443 nan 8.190 nan 0.000 0.498 218 G N 2.079 110.601 108.800 -0.463 0.000 3.015 218 G HA2 0.706 4.644 3.960 -0.036 0.000 0.281 218 G HA3 0.706 4.644 3.960 -0.036 0.000 0.281 218 G C -2.046 172.294 174.900 -0.933 0.000 1.386 218 G CA -0.674 44.042 45.100 -0.640 0.000 0.959 218 G HN 0.363 nan 8.290 nan 0.000 0.522 219 W N -0.849 120.082 121.300 -0.616 0.000 2.864 219 W HA 0.710 5.348 4.660 -0.036 0.000 0.343 219 W C 0.138 176.637 176.519 -0.033 0.000 1.109 219 W CA -1.113 56.122 57.345 -0.182 0.000 1.192 219 W CB 1.710 31.192 29.460 0.036 0.000 1.426 219 W HN 0.394 nan 8.180 nan 0.000 0.529 220 R N 2.368 123.055 120.500 0.312 0.000 2.215 220 R HA 0.455 4.774 4.340 -0.036 0.000 0.337 220 R C 0.050 176.397 176.300 0.078 0.000 1.010 220 R CA -0.087 56.060 56.100 0.078 0.000 0.871 220 R CB 0.136 30.425 30.300 -0.017 0.000 1.134 220 R HN 0.743 nan 8.270 nan 0.000 0.477 221 L N 1.948 123.209 121.223 0.062 0.000 2.749 221 L HA 0.293 4.611 4.340 -0.036 0.000 0.242 221 L C -0.135 176.897 176.870 0.270 0.000 1.103 221 L CA -0.009 54.981 54.840 0.250 0.000 0.906 221 L CB 0.539 42.729 42.059 0.219 0.000 1.228 221 L HN 0.473 nan 8.230 nan 0.000 0.517 222 D N -0.064 120.331 120.400 -0.009 0.000 2.233 222 D HA 0.434 5.052 4.640 -0.036 0.000 0.240 222 D C -1.209 174.990 176.300 -0.168 0.000 1.074 222 D CA 0.010 54.061 54.000 0.085 0.000 0.838 222 D CB 1.839 42.680 40.800 0.069 0.000 1.124 222 D HN -0.133 nan 8.370 nan 0.000 0.475 223 Y N 0.443 120.847 120.300 0.173 0.000 2.553 223 Y HA 0.426 4.952 4.550 -0.040 0.000 0.347 223 Y C -0.578 175.374 175.900 0.088 0.000 1.019 223 Y CA -1.035 57.107 58.100 0.069 0.000 1.032 223 Y CB 1.760 40.181 38.460 -0.066 0.000 1.284 223 Y HN 0.233 nan 8.280 nan 0.000 0.466 224 F N 2.350 122.432 119.950 0.220 0.000 2.449 224 F HA 0.540 5.037 4.527 -0.051 0.000 0.342 224 F C -1.088 174.788 175.800 0.127 0.000 1.127 224 F CA -0.652 57.498 58.000 0.251 0.000 0.975 224 F CB 0.766 39.857 39.000 0.152 0.000 1.146 224 F HN 0.262 nan 8.300 nan 0.000 0.444 225 F N 3.693 123.955 119.950 0.520 0.000 2.495 225 F HA 0.671 5.172 4.527 -0.043 0.000 0.327 225 F C -0.217 175.856 175.800 0.456 0.000 1.103 225 F CA -0.998 57.255 58.000 0.421 0.000 0.949 225 F CB 1.782 41.049 39.000 0.445 0.000 1.142 225 F HN 0.183 nan 8.300 nan 0.000 0.457 226 V N 0.576 120.814 119.914 0.540 0.000 2.960 226 V HA 0.581 4.680 4.120 -0.036 0.000 0.315 226 V C -0.685 175.687 176.094 0.464 0.000 1.087 226 V CA -1.189 61.423 62.300 0.520 0.000 0.982 226 V CB 1.835 33.923 31.823 0.443 0.000 1.039 226 V HN 0.761 nan 8.190 nan 0.000 0.437 227 N N 1.642 120.580 118.700 0.396 0.000 2.520 227 N HA 0.057 4.775 4.740 -0.036 0.000 0.273 227 N C 0.855 176.390 175.510 0.041 0.000 1.155 227 N CA 0.298 53.374 53.050 0.043 0.000 0.967 227 N CB 1.484 39.937 38.487 -0.057 0.000 1.092 227 N HN 0.986 nan 8.380 nan 0.000 0.457 228 E N 2.002 122.142 120.200 -0.102 0.000 2.169 228 E HA -0.322 4.007 4.350 -0.036 0.000 0.202 228 E C 0.336 176.945 176.600 0.015 0.000 1.016 228 E CA 1.773 58.145 56.400 -0.046 0.000 0.817 228 E CB -0.366 29.273 29.700 -0.102 0.000 0.736 228 E HN 0.703 nan 8.360 nan 0.000 0.462 229 E N -0.393 119.823 120.200 0.027 0.000 2.463 229 E HA -0.088 4.240 4.350 -0.036 0.000 0.201 229 E C 0.982 177.699 176.600 0.195 0.000 1.045 229 E CA 0.803 57.248 56.400 0.075 0.000 0.872 229 E CB -0.129 29.601 29.700 0.051 0.000 0.797 229 E HN 0.377 nan 8.360 nan 0.000 0.538 230 F N 0.391 120.355 119.950 0.023 0.000 2.728 230 F HA 0.227 4.731 4.527 -0.038 0.000 0.314 230 F C 1.482 177.314 175.800 0.055 0.000 1.094 230 F CA -0.236 57.799 58.000 0.058 0.000 1.217 230 F CB 0.405 39.463 39.000 0.096 0.000 1.056 230 F HN -0.154 nan 8.300 nan 0.000 0.577 231 K N -0.368 120.035 120.400 0.003 0.000 2.209 231 K HA -0.012 4.287 4.320 -0.036 0.000 0.204 231 K C 2.022 178.553 176.600 -0.115 0.000 1.048 231 K CA 1.511 57.754 56.287 -0.074 0.000 0.940 231 K CB -1.010 31.469 32.500 -0.035 0.000 0.729 231 K HN 0.239 nan 8.250 nan 0.000 0.451 232 G N 1.587 110.332 108.800 -0.092 0.000 2.498 232 G HA2 -0.194 3.744 3.960 -0.036 0.000 0.219 232 G HA3 -0.194 3.744 3.960 -0.036 0.000 0.219 232 G C 1.196 176.030 174.900 -0.110 0.000 1.119 232 G CA 0.469 45.526 45.100 -0.071 0.000 0.766 232 G HN 0.359 nan 8.290 nan 0.000 0.552 233 K N -0.370 119.878 120.400 -0.254 0.000 2.353 233 K HA 0.197 4.496 4.320 -0.036 0.000 0.195 233 K C 0.485 176.913 176.600 -0.285 0.000 1.031 233 K CA -0.229 55.879 56.287 -0.298 0.000 1.079 233 K CB 1.135 33.356 32.500 -0.466 0.000 0.857 233 K HN 0.183 nan 8.250 nan 0.000 0.535 234 V N 2.167 121.934 119.914 -0.244 0.000 2.427 234 V HA 0.077 4.176 4.120 -0.036 0.000 0.268 234 V C 0.934 177.058 176.094 0.049 0.000 1.046 234 V CA 0.089 62.331 62.300 -0.098 0.000 0.970 234 V CB 1.152 32.957 31.823 -0.029 0.000 1.001 234 V HN 0.148 nan 8.190 nan 0.000 0.476 235 K N 5.806 126.184 120.400 -0.036 0.000 2.078 235 K HA 0.235 4.534 4.320 -0.036 0.000 0.203 235 K C 0.791 177.198 176.600 -0.322 0.000 1.043 235 K CA 0.400 56.642 56.287 -0.076 0.000 0.960 235 K CB 0.324 32.772 32.500 -0.086 0.000 0.761 235 K HN 0.696 nan 8.250 nan 0.000 0.448 236 R N -0.146 120.159 120.500 -0.325 0.000 2.807 236 R HA 0.287 4.605 4.340 -0.036 0.000 0.276 236 R C -1.258 174.932 176.300 -0.183 0.000 0.979 236 R CA -0.498 55.309 56.100 -0.489 0.000 0.928 236 R CB 2.128 32.266 30.300 -0.270 0.000 1.191 236 R HN -0.036 nan 8.270 nan 0.000 0.471 237 S N 2.239 117.871 115.700 -0.114 0.000 2.680 237 S HA 0.461 4.910 4.470 -0.036 0.000 0.262 237 S C -1.630 173.302 174.600 0.554 0.000 1.138 237 S CA -0.793 57.568 58.200 0.269 0.000 1.072 237 S CB 0.347 63.764 63.200 0.362 0.000 1.097 237 S HN 0.590 nan 8.310 nan 0.000 0.468 238 W N 4.220 125.623 121.300 0.172 0.000 3.055 238 W HA 0.864 5.506 4.660 -0.031 0.000 0.340 238 W C -1.816 174.751 176.519 0.080 0.000 1.180 238 W CA -1.290 56.201 57.345 0.244 0.000 1.077 238 W CB 0.647 30.174 29.460 0.112 0.000 1.479 238 W HN 0.385 nan 8.180 nan 0.000 0.593 239 I N 2.363 122.984 120.570 0.084 0.000 2.382 239 I HA 0.179 4.327 4.170 -0.036 0.000 0.286 239 I C -0.596 175.555 176.117 0.057 0.000 1.002 239 I CA -1.052 60.163 61.300 -0.142 0.000 1.135 239 I CB 1.528 39.393 38.000 -0.226 0.000 1.288 239 I HN 0.275 nan 8.210 nan 0.000 0.448 240 L N 5.982 127.171 121.223 -0.057 0.000 2.437 240 L HA 0.080 4.399 4.340 -0.036 0.000 0.243 240 L C 1.591 178.459 176.870 -0.004 0.000 1.346 240 L CA 0.251 55.135 54.840 0.073 0.000 1.233 240 L CB -0.579 41.506 42.059 0.043 0.000 1.436 240 L HN 0.683 nan 8.230 nan 0.000 0.416 241 S N -1.975 113.766 115.700 0.069 0.000 2.607 241 S HA -0.100 4.348 4.470 -0.036 0.000 0.224 241 S C 1.406 176.012 174.600 0.010 0.000 0.969 241 S CA 0.444 58.699 58.200 0.091 0.000 0.927 241 S CB -0.239 63.063 63.200 0.171 0.000 0.772 241 S HN 0.683 nan 8.310 nan 0.000 0.533 242 D N 1.551 121.954 120.400 0.003 0.000 2.289 242 D HA -0.021 4.598 4.640 -0.036 0.000 0.207 242 D C 0.449 176.713 176.300 -0.060 0.000 0.966 242 D CA 0.078 54.067 54.000 -0.019 0.000 0.868 242 D CB -0.660 40.155 40.800 0.025 0.000 0.943 242 D HN 0.302 nan 8.370 nan 0.000 0.514 243 V N 2.634 122.471 119.914 -0.130 0.000 2.425 243 V HA 0.051 4.150 4.120 -0.036 0.000 0.276 243 V C 0.811 176.767 176.094 -0.231 0.000 1.017 243 V CA 0.026 62.156 62.300 -0.284 0.000 1.062 243 V CB 0.201 31.601 31.823 -0.705 0.000 0.997 243 V HN 0.141 nan 8.190 nan 0.000 0.476 244 M N 3.039 122.589 119.600 -0.083 0.000 2.369 244 M HA 0.621 5.079 4.480 -0.036 0.000 0.291 244 M C 1.331 177.749 176.300 0.197 0.000 1.178 244 M CA 0.303 55.628 55.300 0.041 0.000 0.996 244 M CB 0.761 33.384 32.600 0.039 0.000 1.472 244 M HN 0.807 nan 8.290 nan 0.000 0.496 245 G N -0.173 108.777 108.800 0.251 0.000 2.480 245 G HA2 -0.138 3.800 3.960 -0.036 0.000 0.193 245 G HA3 -0.138 3.800 3.960 -0.036 0.000 0.193 245 G C 0.129 175.194 174.900 0.275 0.000 1.004 245 G CA 0.252 45.520 45.100 0.280 0.000 0.696 245 G HN 0.857 nan 8.290 nan 0.000 0.478 246 S N -0.171 115.749 115.700 0.367 0.000 2.651 246 S HA 0.519 4.968 4.470 -0.036 0.000 0.279 246 S C 0.693 175.394 174.600 0.169 0.000 1.148 246 S CA 0.700 59.070 58.200 0.283 0.000 0.837 246 S CB 1.558 64.874 63.200 0.194 0.000 1.138 246 S HN 0.376 nan 8.310 nan 0.000 0.478 247 D N 0.411 120.728 120.400 -0.138 0.000 2.312 247 D HA -0.032 4.586 4.640 -0.036 0.000 0.211 247 D C 0.342 176.633 176.300 -0.015 0.000 0.964 247 D CA 1.074 54.783 54.000 -0.484 0.000 0.877 247 D CB -0.421 39.896 40.800 -0.806 0.000 0.924 247 D HN 0.571 nan 8.370 nan 0.000 0.515 248 H N -0.408 118.815 119.070 0.256 0.000 2.525 248 H HA 0.418 4.956 4.556 -0.031 0.000 0.340 248 H C 0.277 175.881 175.328 0.460 0.000 1.168 248 H CA -0.891 55.365 56.048 0.346 0.000 1.247 248 H CB 1.896 31.861 29.762 0.338 0.000 1.568 248 H HN 0.206 nan 8.280 nan 0.000 0.536 249 C N 1.331 120.863 119.300 0.386 0.000 2.401 249 C HA 0.578 5.016 4.460 -0.036 0.000 0.356 249 C C -2.389 172.347 174.990 -0.423 0.000 1.192 249 C CA -2.339 56.667 59.018 -0.021 0.000 2.028 249 C CB 1.832 29.628 27.740 0.094 0.000 2.344 249 C HN 0.522 nan 8.230 nan 0.000 0.525 250 P HA 0.458 nan 4.420 nan 0.000 0.274 250 P C -0.749 176.352 177.300 -0.331 0.000 1.237 250 P CA 0.112 62.783 63.100 -0.715 0.000 0.793 250 P CB 0.676 31.842 31.700 -0.890 0.000 0.977 251 I N -2.303 118.152 120.570 -0.191 0.000 2.785 251 I HA 0.889 5.037 4.170 -0.036 0.000 0.302 251 I C -0.372 175.630 176.117 -0.192 0.000 1.069 251 I CA -1.049 60.113 61.300 -0.230 0.000 1.045 251 I CB 2.511 40.432 38.000 -0.132 0.000 1.236 251 I HN 0.326 nan 8.210 nan 0.000 0.429 252 G N 4.075 112.464 108.800 -0.685 0.000 2.571 252 G HA2 0.685 4.623 3.960 -0.036 0.000 0.304 252 G HA3 0.685 4.623 3.960 -0.036 0.000 0.304 252 G C -1.991 172.277 174.900 -1.053 0.000 1.314 252 G CA -0.688 43.814 45.100 -0.998 0.000 0.975 252 G HN 0.630 nan 8.290 nan 0.000 0.485 253 L N 0.272 120.922 121.223 -0.955 0.000 2.354 253 L HA 0.798 5.117 4.340 -0.036 0.000 0.269 253 L C -0.434 176.296 176.870 -0.235 0.000 1.005 253 L CA -0.754 53.633 54.840 -0.756 0.000 0.819 253 L CB 2.311 43.474 42.059 -1.494 0.000 1.311 253 L HN 0.606 nan 8.230 nan 0.000 0.423 254 E N 4.319 124.492 120.200 -0.045 0.000 2.246 254 E HA 0.606 4.935 4.350 -0.036 0.000 0.266 254 E C -1.388 175.171 176.600 -0.068 0.000 0.880 254 E CA -0.584 55.824 56.400 0.014 0.000 0.762 254 E CB 1.443 31.197 29.700 0.090 0.000 1.180 254 E HN 0.599 nan 8.360 nan 0.000 0.416 255 I N -0.407 120.121 120.570 -0.069 0.000 3.206 255 I HA 0.628 4.776 4.170 -0.036 0.000 0.313 255 I C -0.618 175.479 176.117 -0.033 0.000 1.103 255 I CA -0.943 60.302 61.300 -0.093 0.000 0.985 255 I CB 2.175 40.093 38.000 -0.138 0.000 1.240 255 I HN 0.257 nan 8.210 nan 0.000 0.464 256 E N 2.707 122.886 120.200 -0.034 0.000 2.191 256 E HA 0.559 4.888 4.350 -0.036 0.000 0.263 256 E C -0.682 175.968 176.600 0.083 0.000 0.881 256 E CA -0.679 55.732 56.400 0.018 0.000 0.757 256 E CB 2.042 31.740 29.700 -0.003 0.000 1.147 256 E HN 0.714 nan 8.360 nan 0.000 0.414 257 L N 0.000 121.294 121.223 0.118 0.000 2.949 257 L HA 0.000 4.318 4.340 -0.036 0.000 0.249 257 L CA 0.000 54.935 54.840 0.158 0.000 0.813 257 L CB 0.000 42.132 42.059 0.122 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502