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 3c38_1_A DATA FIRST_RESID 52 DATA SEQUENCE TSVQTSSLIQ SLFDFRLAAL RIHQDSTAKN ASLINALVSR DSSRLDEFFS DATA SEQUENCE SVDELELSNA PDLRFISSHD NILWDDGNAS FYGIAQQELN KLIRRVAISG DATA SEQUENCE NWHLVQTPSE GKSVHILMRR SSLIEAGXGQ VVGYLYVGIV LNDNFALLEN DATA SEQUENCE IRSGSNSENL VLAVDTTPLV STLKGNEPYS LDYVVHSAKD AXXDSFIVGQ DATA SEQUENCE TFLEVESVPT YLCVYSIQTN 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 52 T HA 0.000 nan 4.350 nan 0.000 0.228 52 T C 0.000 174.697 174.700 -0.005 0.000 1.109 52 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 52 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 53 S N 1.846 117.543 115.700 -0.004 0.000 2.460 53 S HA -0.181 4.254 4.470 -0.059 0.000 0.241 53 S C 2.093 176.687 174.600 -0.011 0.000 1.051 53 S CA 2.588 60.783 58.200 -0.007 0.000 1.223 53 S CB -1.065 62.133 63.200 -0.004 0.000 1.160 53 S HN 0.988 nan 8.310 nan 0.000 0.424 54 V N 2.457 122.367 119.914 -0.007 0.000 2.546 54 V HA -0.187 3.897 4.120 -0.059 0.000 0.254 54 V C 2.774 178.863 176.094 -0.009 0.000 1.076 54 V CA 2.152 64.448 62.300 -0.008 0.000 1.087 54 V CB -0.851 30.970 31.823 -0.004 0.000 0.674 54 V HN 0.565 nan 8.190 nan 0.000 0.470 55 Q N -0.031 119.764 119.800 -0.008 0.000 2.096 55 Q HA -0.136 4.169 4.340 -0.059 0.000 0.197 55 Q C 2.554 178.546 176.000 -0.012 0.000 0.964 55 Q CA 2.010 57.808 55.803 -0.009 0.000 0.838 55 Q CB -0.416 28.317 28.738 -0.007 0.000 0.906 55 Q HN 0.852 nan 8.270 nan 0.000 0.444 56 T N -1.891 112.654 114.554 -0.015 0.000 2.896 56 T HA -0.028 4.287 4.350 -0.059 0.000 0.263 56 T C 2.169 176.853 174.700 -0.028 0.000 1.050 56 T CA 1.362 63.450 62.100 -0.020 0.000 1.140 56 T CB -0.133 68.723 68.868 -0.020 0.000 0.877 56 T HN 0.025 nan 8.240 nan 0.000 0.457 57 S N 0.783 116.465 115.700 -0.030 0.000 2.370 57 S HA -0.131 4.304 4.470 -0.059 0.000 0.226 57 S C 2.347 176.930 174.600 -0.028 0.000 1.033 57 S CA 1.672 59.847 58.200 -0.040 0.000 1.011 57 S CB -0.953 62.227 63.200 -0.033 0.000 0.852 57 S HN 0.684 nan 8.310 nan 0.000 0.457 58 S N 0.587 116.277 115.700 -0.015 0.000 2.356 58 S HA -0.098 4.337 4.470 -0.059 0.000 0.223 58 S C 1.854 176.453 174.600 -0.002 0.000 1.032 58 S CA 1.402 59.599 58.200 -0.005 0.000 1.005 58 S CB -0.558 62.640 63.200 -0.003 0.000 0.867 58 S HN 0.455 nan 8.310 nan 0.000 0.449 59 L N 1.669 122.887 121.223 -0.009 0.000 2.027 59 L HA 0.110 4.415 4.340 -0.059 0.000 0.206 59 L C 2.077 178.945 176.870 -0.003 0.000 1.074 59 L CA 1.696 56.530 54.840 -0.009 0.000 0.745 59 L CB -0.798 41.250 42.059 -0.018 0.000 0.898 59 L HN 0.430 nan 8.230 nan 0.000 0.433 60 I N -0.518 120.043 120.570 -0.015 0.000 2.208 60 I HA -0.337 3.798 4.170 -0.059 0.000 0.245 60 I C 2.575 178.704 176.117 0.020 0.000 1.097 60 I CA 1.608 62.897 61.300 -0.019 0.000 1.363 60 I CB -0.326 37.636 38.000 -0.064 0.000 1.051 60 I HN 0.429 nan 8.210 nan 0.000 0.413 61 Q N 1.094 120.904 119.800 0.016 0.000 2.084 61 Q HA -0.204 4.100 4.340 -0.059 0.000 0.202 61 Q C 2.299 178.376 176.000 0.129 0.000 0.978 61 Q CA 2.517 58.361 55.803 0.070 0.000 0.844 61 Q CB -0.289 28.471 28.738 0.037 0.000 0.898 61 Q HN 0.592 nan 8.270 nan 0.000 0.426 62 S N -0.668 115.079 115.700 0.078 0.000 2.383 62 S HA -0.098 4.337 4.470 -0.059 0.000 0.227 62 S C 1.983 176.650 174.600 0.112 0.000 1.026 62 S CA 1.038 59.287 58.200 0.080 0.000 0.981 62 S CB -0.593 62.632 63.200 0.041 0.000 0.818 62 S HN 0.451 nan 8.310 nan 0.000 0.472 63 L N -0.192 121.086 121.223 0.091 0.000 2.046 63 L HA 0.012 4.316 4.340 -0.059 0.000 0.208 63 L C 2.484 179.459 176.870 0.174 0.000 1.077 63 L CA 1.816 56.719 54.840 0.104 0.000 0.747 63 L CB -0.566 41.522 42.059 0.047 0.000 0.896 63 L HN 0.345 nan 8.230 nan 0.000 0.432 64 F N 1.119 121.063 119.950 -0.010 0.000 2.075 64 F HA -0.279 4.226 4.527 -0.037 0.000 0.297 64 F C 2.292 178.052 175.800 -0.066 0.000 1.113 64 F CA 1.726 59.691 58.000 -0.058 0.000 1.218 64 F CB -0.071 38.873 39.000 -0.094 0.000 0.984 64 F HN 0.120 nan 8.300 nan 0.000 0.472 65 D N 0.330 120.705 120.400 -0.042 0.000 2.133 65 D HA -0.257 4.348 4.640 -0.059 0.000 0.195 65 D C 2.006 178.223 176.300 -0.138 0.000 0.997 65 D CA 1.532 55.439 54.000 -0.154 0.000 0.840 65 D CB -0.866 39.938 40.800 0.006 0.000 0.947 65 D HN 0.352 nan 8.370 nan 0.000 0.452 66 F N 1.645 121.516 119.950 -0.131 0.000 2.091 66 F HA -0.234 4.272 4.527 -0.036 0.000 0.299 66 F C 2.440 178.160 175.800 -0.134 0.000 1.103 66 F CA 1.481 59.421 58.000 -0.100 0.000 1.228 66 F CB -0.073 38.894 39.000 -0.057 0.000 0.984 66 F HN -0.202 nan 8.300 nan 0.000 0.477 67 R N 0.262 120.658 120.500 -0.174 0.000 2.081 67 R HA -0.120 4.184 4.340 -0.059 0.000 0.235 67 R C 1.971 178.041 176.300 -0.383 0.000 1.131 67 R CA 1.632 57.574 56.100 -0.262 0.000 0.960 67 R CB -0.959 29.235 30.300 -0.177 0.000 0.856 67 R HN 0.338 nan 8.270 nan 0.000 0.436 68 L N 0.230 121.119 121.223 -0.556 0.000 2.083 68 L HA 0.024 4.329 4.340 -0.059 0.000 0.209 68 L C 2.318 179.097 176.870 -0.151 0.000 1.083 68 L CA 2.019 56.473 54.840 -0.645 0.000 0.752 68 L CB -1.013 40.376 42.059 -1.117 0.000 0.899 68 L HN 0.321 nan 8.230 nan 0.000 0.433 69 A N -0.671 122.023 122.820 -0.210 0.000 1.877 69 A HA -0.168 4.117 4.320 -0.059 0.000 0.216 69 A C 2.513 179.973 177.584 -0.206 0.000 1.186 69 A CA 1.814 53.763 52.037 -0.147 0.000 0.620 69 A CB -0.966 17.907 19.000 -0.212 0.000 0.822 69 A HN 0.387 nan 8.150 nan 0.000 0.443 70 A N -0.308 122.299 122.820 -0.356 0.000 1.908 70 A HA -0.095 4.190 4.320 -0.059 0.000 0.218 70 A C 2.194 179.696 177.584 -0.137 0.000 1.181 70 A CA 1.621 53.457 52.037 -0.335 0.000 0.627 70 A CB -0.627 18.173 19.000 -0.333 0.000 0.818 70 A HN 0.482 nan 8.150 nan 0.000 0.445 71 L N -1.218 120.023 121.223 0.029 0.000 2.093 71 L HA -0.154 4.151 4.340 -0.059 0.000 0.208 71 L C 2.800 179.789 176.870 0.198 0.000 1.085 71 L CA 1.616 56.580 54.840 0.208 0.000 0.755 71 L CB -0.441 41.824 42.059 0.342 0.000 0.904 71 L HN 0.528 nan 8.230 nan 0.000 0.435 72 R N 0.953 121.579 120.500 0.210 0.000 2.070 72 R HA -0.172 4.133 4.340 -0.059 0.000 0.233 72 R C 2.300 178.576 176.300 -0.040 0.000 1.137 72 R CA 1.588 57.716 56.100 0.048 0.000 0.945 72 R CB -0.299 30.056 30.300 0.092 0.000 0.845 72 R HN 0.228 nan 8.270 nan 0.000 0.430 73 I N 0.526 121.036 120.570 -0.101 0.000 2.127 73 I HA -0.340 3.795 4.170 -0.059 0.000 0.241 73 I C 2.373 178.413 176.117 -0.129 0.000 1.075 73 I CA 1.471 62.669 61.300 -0.169 0.000 1.334 73 I CB -0.574 37.245 38.000 -0.303 0.000 1.040 73 I HN 0.358 nan 8.210 nan 0.000 0.405 74 H N 0.229 119.299 119.070 0.001 0.000 2.353 74 H HA -0.207 4.326 4.556 -0.037 0.000 0.300 74 H C 2.115 177.461 175.328 0.030 0.000 1.090 74 H CA 1.697 57.755 56.048 0.016 0.000 1.327 74 H CB -0.465 29.312 29.762 0.025 0.000 1.383 74 H HN 0.486 nan 8.280 nan 0.000 0.508 75 Q N 0.843 120.723 119.800 0.133 0.000 2.002 75 Q HA -0.159 4.146 4.340 -0.059 0.000 0.204 75 Q C 1.414 177.434 176.000 0.033 0.000 0.988 75 Q CA 1.902 57.749 55.803 0.073 0.000 0.843 75 Q CB 0.091 28.818 28.738 -0.018 0.000 0.908 75 Q HN 0.270 nan 8.270 nan 0.000 0.420 76 D N -0.193 120.199 120.400 -0.013 0.000 2.218 76 D HA -0.108 4.497 4.640 -0.059 0.000 0.204 76 D C 1.876 178.175 176.300 -0.002 0.000 0.976 76 D CA 1.147 55.131 54.000 -0.027 0.000 0.853 76 D CB -0.166 40.603 40.800 -0.052 0.000 0.939 76 D HN 0.193 nan 8.370 nan 0.000 0.481 77 S N -0.763 114.951 115.700 0.024 0.000 2.395 77 S HA -0.078 4.357 4.470 -0.059 0.000 0.225 77 S C 1.895 176.529 174.600 0.056 0.000 1.027 77 S CA 1.179 59.401 58.200 0.037 0.000 0.965 77 S CB -0.096 63.140 63.200 0.060 0.000 0.812 77 S HN 0.154 nan 8.310 nan 0.000 0.482 78 T N 1.771 116.380 114.554 0.091 0.000 2.995 78 T HA 0.176 4.491 4.350 -0.059 0.000 0.269 78 T C 1.881 176.634 174.700 0.089 0.000 1.091 78 T CA 0.916 63.093 62.100 0.128 0.000 1.128 78 T CB -0.355 68.630 68.868 0.195 0.000 0.891 78 T HN 0.450 nan 8.240 nan 0.000 0.492 79 A N 1.488 124.337 122.820 0.049 0.000 2.121 79 A HA -0.007 4.278 4.320 -0.059 0.000 0.218 79 A C 1.926 179.486 177.584 -0.040 0.000 1.154 79 A CA 1.045 53.081 52.037 -0.000 0.000 0.679 79 A CB -0.217 18.770 19.000 -0.022 0.000 0.795 79 A HN 0.411 nan 8.150 nan 0.000 0.458 80 K N -0.057 120.328 120.400 -0.025 0.000 2.399 80 K HA 0.092 4.377 4.320 -0.059 0.000 0.204 80 K C -0.028 176.547 176.600 -0.042 0.000 1.023 80 K CA -0.321 55.942 56.287 -0.041 0.000 1.127 80 K CB 0.222 32.704 32.500 -0.030 0.000 0.856 80 K HN 0.272 nan 8.250 nan 0.000 0.514 81 N N 1.483 120.159 118.700 -0.040 0.000 2.406 81 N HA 0.089 4.794 4.740 -0.059 0.000 0.251 81 N C 0.765 176.195 175.510 -0.134 0.000 1.069 81 N CA 0.057 53.084 53.050 -0.038 0.000 0.947 81 N CB 1.335 39.867 38.487 0.075 0.000 1.111 81 N HN 0.124 nan 8.380 nan 0.000 0.497 82 A N 3.732 126.490 122.820 -0.104 0.000 1.915 82 A HA -0.246 4.039 4.320 -0.059 0.000 0.220 82 A C 2.245 179.710 177.584 -0.199 0.000 1.198 82 A CA 2.284 54.244 52.037 -0.128 0.000 0.647 82 A CB -0.771 18.179 19.000 -0.084 0.000 0.825 82 A HN 0.743 nan 8.150 nan 0.000 0.456 83 S N -0.560 115.025 115.700 -0.190 0.000 2.368 83 S HA -0.248 4.187 4.470 -0.059 0.000 0.226 83 S C 1.879 176.105 174.600 -0.623 0.000 1.044 83 S CA 1.734 59.771 58.200 -0.272 0.000 1.062 83 S CB -0.648 62.509 63.200 -0.072 0.000 0.931 83 S HN 0.606 nan 8.310 nan 0.000 0.440 84 L N 2.098 122.714 121.223 -1.012 0.000 1.989 84 L HA -0.086 4.219 4.340 -0.059 0.000 0.211 84 L C 1.972 178.483 176.870 -0.599 0.000 1.071 84 L CA 1.716 55.800 54.840 -1.261 0.000 0.749 84 L CB -0.781 40.637 42.059 -1.069 0.000 0.890 84 L HN 0.207 nan 8.230 nan 0.000 0.431 85 I N 0.838 121.177 120.570 -0.385 0.000 2.163 85 I HA -0.309 3.825 4.170 -0.059 0.000 0.243 85 I C 2.305 178.296 176.117 -0.211 0.000 1.085 85 I CA 2.010 63.164 61.300 -0.244 0.000 1.347 85 I CB -1.833 36.060 38.000 -0.177 0.000 1.044 85 I HN 0.622 nan 8.210 nan 0.000 0.408 86 N N 1.965 120.538 118.700 -0.212 0.000 2.207 86 N HA -0.081 4.624 4.740 -0.059 0.000 0.182 86 N C 1.834 177.243 175.510 -0.168 0.000 1.020 86 N CA 1.584 54.539 53.050 -0.158 0.000 0.858 86 N CB -0.633 37.777 38.487 -0.128 0.000 0.991 86 N HN 0.200 nan 8.380 nan 0.000 0.427 87 A N 0.306 122.983 122.820 -0.239 0.000 1.986 87 A HA -0.077 4.208 4.320 -0.059 0.000 0.220 87 A C 2.166 179.641 177.584 -0.183 0.000 1.171 87 A CA 1.467 53.372 52.037 -0.220 0.000 0.640 87 A CB -0.874 17.928 19.000 -0.330 0.000 0.811 87 A HN 0.406 nan 8.150 nan 0.000 0.451 88 L N 0.394 121.493 121.223 -0.207 0.000 1.993 88 L HA -0.088 4.217 4.340 -0.059 0.000 0.206 88 L C 2.592 179.415 176.870 -0.079 0.000 1.074 88 L CA 2.384 57.144 54.840 -0.135 0.000 0.746 88 L CB -0.795 41.180 42.059 -0.140 0.000 0.896 88 L HN 0.422 nan 8.230 nan 0.000 0.435 89 V N -2.688 117.174 119.914 -0.087 0.000 2.428 89 V HA -0.309 3.776 4.120 -0.059 0.000 0.255 89 V C 2.184 178.254 176.094 -0.039 0.000 1.080 89 V CA 2.240 64.505 62.300 -0.058 0.000 1.083 89 V CB -1.783 30.001 31.823 -0.064 0.000 0.665 89 V HN 0.525 nan 8.190 nan 0.000 0.461 90 S N -0.710 114.962 115.700 -0.047 0.000 2.547 90 S HA 0.013 4.448 4.470 -0.059 0.000 0.235 90 S C 1.255 175.849 174.600 -0.009 0.000 0.980 90 S CA 0.826 59.009 58.200 -0.029 0.000 0.941 90 S CB -0.534 62.644 63.200 -0.036 0.000 0.763 90 S HN 0.665 nan 8.310 nan 0.000 0.532 91 R N 1.149 121.646 120.500 -0.005 0.000 3.932 91 R HA -0.160 4.145 4.340 -0.059 0.000 0.318 91 R C -0.558 175.765 176.300 0.038 0.000 1.219 91 R CA 0.787 56.901 56.100 0.024 0.000 0.889 91 R CB -2.202 28.115 30.300 0.028 0.000 1.309 91 R HN 0.304 nan 8.270 nan 0.000 0.537 92 D N -0.314 120.099 120.400 0.021 0.000 2.608 92 D HA 0.118 4.723 4.640 -0.059 0.000 0.224 92 D C 0.943 177.282 176.300 0.064 0.000 1.123 92 D CA 0.717 54.738 54.000 0.035 0.000 1.030 92 D CB 0.031 40.838 40.800 0.012 0.000 1.093 92 D HN 0.307 nan 8.370 nan 0.000 0.497 93 S N 0.847 116.618 115.700 0.118 0.000 2.393 93 S HA -0.303 4.132 4.470 -0.059 0.000 0.234 93 S C 1.892 176.659 174.600 0.278 0.000 1.064 93 S CA 1.557 59.897 58.200 0.233 0.000 1.088 93 S CB -0.444 62.897 63.200 0.235 0.000 0.939 93 S HN 0.318 nan 8.310 nan 0.000 0.448 94 S N 1.036 116.853 115.700 0.195 0.000 2.481 94 S HA 0.084 4.518 4.470 -0.059 0.000 0.231 94 S C 1.814 176.498 174.600 0.141 0.000 0.996 94 S CA 0.616 58.931 58.200 0.191 0.000 0.942 94 S CB -0.304 62.975 63.200 0.132 0.000 0.768 94 S HN 0.537 nan 8.310 nan 0.000 0.520 95 R N 1.098 121.644 120.500 0.077 0.000 2.100 95 R HA 0.123 4.428 4.340 -0.059 0.000 0.220 95 R C 1.769 178.067 176.300 -0.003 0.000 1.091 95 R CA 0.632 56.751 56.100 0.031 0.000 0.986 95 R CB -0.310 29.985 30.300 -0.007 0.000 0.888 95 R HN 0.358 nan 8.270 nan 0.000 0.444 96 L N 1.183 122.353 121.223 -0.089 0.000 2.261 96 L HA -0.207 4.098 4.340 -0.059 0.000 0.216 96 L C 1.778 178.592 176.870 -0.094 0.000 1.114 96 L CA 1.038 55.717 54.840 -0.268 0.000 0.777 96 L CB -0.433 41.227 42.059 -0.666 0.000 0.910 96 L HN 0.154 nan 8.230 nan 0.000 0.440 97 D N 0.182 120.665 120.400 0.139 0.000 2.078 97 D HA -0.242 4.363 4.640 -0.059 0.000 0.193 97 D C 2.024 178.465 176.300 0.235 0.000 0.990 97 D CA 1.568 55.776 54.000 0.346 0.000 0.827 97 D CB -0.037 40.984 40.800 0.369 0.000 0.975 97 D HN 0.469 nan 8.370 nan 0.000 0.451 98 E N -0.196 120.090 120.200 0.142 0.000 2.153 98 E HA -0.195 4.120 4.350 -0.059 0.000 0.194 98 E C 2.062 178.688 176.600 0.044 0.000 0.988 98 E CA 0.463 56.916 56.400 0.088 0.000 0.811 98 E CB -0.240 29.494 29.700 0.057 0.000 0.746 98 E HN 0.163 nan 8.360 nan 0.000 0.466 99 F N 0.656 120.535 119.950 -0.117 0.000 2.025 99 F HA -0.242 4.249 4.527 -0.059 0.000 0.297 99 F C 1.702 177.340 175.800 -0.269 0.000 1.132 99 F CA 1.888 59.730 58.000 -0.264 0.000 1.191 99 F CB -0.641 38.072 39.000 -0.478 0.000 0.963 99 F HN 0.029 nan 8.300 nan 0.000 0.481 100 F N -0.003 119.850 119.950 -0.162 0.000 2.269 100 F HA -0.146 4.344 4.527 -0.062 0.000 0.301 100 F C 2.950 178.666 175.800 -0.141 0.000 1.082 100 F CA 1.477 59.362 58.000 -0.193 0.000 1.360 100 F CB -1.340 37.699 39.000 0.064 0.000 1.041 100 F HN 0.080 nan 8.300 nan 0.000 0.512 101 S N -1.114 114.636 115.700 0.084 0.000 2.402 101 S HA -0.162 4.273 4.470 -0.059 0.000 0.229 101 S C 2.405 176.970 174.600 -0.058 0.000 1.021 101 S CA 1.526 59.756 58.200 0.050 0.000 0.974 101 S CB -0.371 62.871 63.200 0.070 0.000 0.800 101 S HN 0.294 nan 8.310 nan 0.000 0.484 102 S N 0.307 115.907 115.700 -0.167 0.000 2.371 102 S HA -0.020 4.415 4.470 -0.059 0.000 0.224 102 S C 1.839 176.286 174.600 -0.254 0.000 1.029 102 S CA 1.160 59.235 58.200 -0.209 0.000 0.978 102 S CB -0.279 62.763 63.200 -0.264 0.000 0.833 102 S HN 0.428 nan 8.310 nan 0.000 0.466 103 V N 2.468 122.149 119.914 -0.388 0.000 2.287 103 V HA -0.180 3.905 4.120 -0.059 0.000 0.248 103 V C 1.950 177.943 176.094 -0.169 0.000 1.053 103 V CA 1.871 63.978 62.300 -0.322 0.000 1.027 103 V CB -0.628 30.979 31.823 -0.361 0.000 0.646 103 V HN 0.429 nan 8.190 nan 0.000 0.447 104 D N -0.512 119.831 120.400 -0.094 0.000 2.194 104 D HA -0.139 4.466 4.640 -0.059 0.000 0.204 104 D C 2.110 178.378 176.300 -0.053 0.000 0.964 104 D CA 1.017 54.988 54.000 -0.048 0.000 0.846 104 D CB -0.288 40.521 40.800 0.016 0.000 0.962 104 D HN 0.600 nan 8.370 nan 0.000 0.490 105 E N 0.970 121.136 120.200 -0.058 0.000 2.169 105 E HA -0.230 4.085 4.350 -0.059 0.000 0.202 105 E C 1.755 178.325 176.600 -0.050 0.000 1.016 105 E CA 1.201 57.573 56.400 -0.047 0.000 0.817 105 E CB -0.032 29.634 29.700 -0.056 0.000 0.736 105 E HN 0.309 nan 8.360 nan 0.000 0.462 106 L N -2.276 118.903 121.223 -0.073 0.000 2.607 106 L HA 0.348 4.652 4.340 -0.059 0.000 0.228 106 L C 0.786 177.612 176.870 -0.074 0.000 1.123 106 L CA 0.488 55.287 54.840 -0.067 0.000 0.890 106 L CB 0.657 42.669 42.059 -0.078 0.000 1.103 106 L HN -0.127 nan 8.230 nan 0.000 0.468 107 E N -0.078 120.070 120.200 -0.086 0.000 3.313 107 E HA 0.211 4.526 4.350 -0.059 0.000 0.164 107 E C 1.163 177.726 176.600 -0.063 0.000 0.947 107 E CA 0.100 56.441 56.400 -0.098 0.000 1.390 107 E CB 0.251 29.820 29.700 -0.218 0.000 1.058 107 E HN 0.379 nan 8.360 nan 0.000 0.436 108 L N 0.787 121.992 121.223 -0.031 0.000 2.123 108 L HA -0.335 3.970 4.340 -0.059 0.000 0.217 108 L C 2.503 179.381 176.870 0.012 0.000 1.081 108 L CA 2.142 56.979 54.840 -0.004 0.000 0.772 108 L CB -1.012 41.049 42.059 0.003 0.000 0.890 108 L HN 0.178 nan 8.230 nan 0.000 0.437 109 S N 0.087 115.795 115.700 0.013 0.000 2.359 109 S HA -0.182 4.253 4.470 -0.059 0.000 0.223 109 S C 1.380 176.006 174.600 0.043 0.000 1.039 109 S CA 1.569 59.789 58.200 0.034 0.000 1.042 109 S CB -0.541 62.682 63.200 0.039 0.000 0.915 109 S HN 0.505 nan 8.310 nan 0.000 0.439 110 N N 2.556 121.274 118.700 0.030 0.000 2.327 110 N HA 0.470 5.174 4.740 -0.059 0.000 0.231 110 N C -0.070 175.476 175.510 0.061 0.000 1.130 110 N CA 0.413 53.498 53.050 0.060 0.000 0.845 110 N CB 0.230 38.786 38.487 0.114 0.000 1.073 110 N HN 0.593 nan 8.380 nan 0.000 0.496 111 A N 1.608 124.457 122.820 0.049 0.000 2.322 111 A HA 0.546 4.831 4.320 -0.059 0.000 0.269 111 A C -2.051 175.593 177.584 0.100 0.000 1.094 111 A CA -0.951 51.127 52.037 0.069 0.000 0.807 111 A CB 0.190 19.227 19.000 0.062 0.000 1.047 111 A HN 0.006 nan 8.150 nan 0.000 0.487 112 P HA 0.278 nan 4.420 nan 0.000 0.276 112 P C -0.324 177.056 177.300 0.133 0.000 1.261 112 P CA -0.378 62.803 63.100 0.134 0.000 0.800 112 P CB 0.608 32.395 31.700 0.146 0.000 1.066 113 D N -0.606 119.872 120.400 0.131 0.000 2.289 113 D HA 0.089 4.694 4.640 -0.059 0.000 0.207 113 D C 0.456 176.876 176.300 0.201 0.000 0.966 113 D CA 1.114 55.222 54.000 0.180 0.000 0.868 113 D CB -0.090 40.769 40.800 0.097 0.000 0.943 113 D HN 0.242 nan 8.370 nan 0.000 0.514 114 L N -2.725 118.580 121.223 0.137 0.000 2.545 114 L HA 0.577 4.882 4.340 -0.059 0.000 0.258 114 L C -1.092 175.844 176.870 0.110 0.000 0.942 114 L CA -0.936 53.990 54.840 0.142 0.000 0.855 114 L CB 2.206 44.359 42.059 0.157 0.000 1.374 114 L HN -0.397 nan 8.230 nan 0.000 0.411 115 R N 2.310 122.856 120.500 0.076 0.000 2.744 115 R HA 0.888 5.192 4.340 -0.059 0.000 0.279 115 R C -1.786 174.566 176.300 0.087 0.000 0.977 115 R CA -0.658 55.454 56.100 0.021 0.000 0.906 115 R CB 2.694 32.967 30.300 -0.046 0.000 1.197 115 R HN 0.827 nan 8.270 nan 0.000 0.463 116 F N -0.454 119.559 119.950 0.105 0.000 2.688 116 F HA 0.564 5.058 4.527 -0.055 0.000 0.308 116 F C -1.640 174.344 175.800 0.307 0.000 1.117 116 F CA -1.188 56.880 58.000 0.114 0.000 0.976 116 F CB 1.001 39.962 39.000 -0.067 0.000 1.291 116 F HN 0.276 nan 8.300 nan 0.000 0.439 117 I N 3.010 123.936 120.570 0.594 0.000 2.354 117 I HA 0.540 4.675 4.170 -0.059 0.000 0.292 117 I C -0.115 176.281 176.117 0.465 0.000 0.989 117 I CA -0.730 60.850 61.300 0.467 0.000 1.188 117 I CB 1.925 40.163 38.000 0.396 0.000 1.342 117 I HN 0.835 nan 8.210 nan 0.000 0.457 118 S N 4.196 120.184 115.700 0.479 0.000 2.621 118 S HA 0.634 5.069 4.470 -0.059 0.000 0.302 118 S C -0.476 174.286 174.600 0.271 0.000 1.093 118 S CA -0.453 57.974 58.200 0.378 0.000 1.017 118 S CB 1.945 65.399 63.200 0.424 0.000 1.077 118 S HN 0.542 nan 8.310 nan 0.000 0.517 119 S N 2.384 118.167 115.700 0.138 0.000 2.381 119 S HA 0.472 4.907 4.470 -0.059 0.000 0.193 119 S C -0.849 173.687 174.600 -0.108 0.000 1.287 119 S CA -0.424 57.730 58.200 -0.076 0.000 1.199 119 S CB -0.690 62.469 63.200 -0.067 0.000 1.214 119 S HN 0.904 nan 8.310 nan 0.000 0.444 120 H N 1.217 120.397 119.070 0.182 0.000 1.452 120 H HA -0.135 4.386 4.556 -0.058 0.000 0.090 120 H C -0.117 175.264 175.328 0.088 0.000 1.233 120 H CA 0.849 56.967 56.048 0.117 0.000 1.901 120 H CB -1.035 28.778 29.762 0.084 0.000 2.257 120 H HN 0.577 nan 8.280 nan 0.000 0.961 121 D N 1.127 121.644 120.400 0.195 0.000 2.407 121 D HA -0.062 4.543 4.640 -0.059 0.000 0.234 121 D C 0.752 177.088 176.300 0.061 0.000 1.029 121 D CA 0.711 54.762 54.000 0.085 0.000 0.937 121 D CB -0.320 40.509 40.800 0.049 0.000 0.882 121 D HN 0.170 nan 8.370 nan 0.000 0.531 122 N N 0.542 119.302 118.700 0.100 0.000 2.495 122 N HA 0.172 4.877 4.740 -0.059 0.000 0.280 122 N C -0.888 174.661 175.510 0.064 0.000 1.168 122 N CA -0.416 52.677 53.050 0.071 0.000 0.978 122 N CB 0.982 39.527 38.487 0.097 0.000 1.191 122 N HN -0.226 nan 8.380 nan 0.000 0.497 123 I N 4.180 124.775 120.570 0.042 0.000 2.437 123 I HA 0.166 4.301 4.170 -0.059 0.000 0.279 123 I C 0.954 177.132 176.117 0.102 0.000 1.028 123 I CA -0.257 61.077 61.300 0.057 0.000 1.142 123 I CB 1.089 39.051 38.000 -0.063 0.000 1.266 123 I HN 0.582 nan 8.210 nan 0.000 0.461 124 L N 4.487 125.814 121.223 0.173 0.000 2.131 124 L HA 0.049 4.354 4.340 -0.059 0.000 0.206 124 L C 0.279 177.331 176.870 0.302 0.000 1.087 124 L CA 1.269 56.227 54.840 0.196 0.000 0.767 124 L CB 0.032 42.203 42.059 0.187 0.000 0.917 124 L HN 0.546 nan 8.230 nan 0.000 0.441 125 W N -0.584 120.784 121.300 0.113 0.000 3.118 125 W HA 0.444 5.067 4.660 -0.062 0.000 0.328 125 W C -1.929 174.673 176.519 0.138 0.000 1.239 125 W CA -0.913 56.502 57.345 0.118 0.000 1.176 125 W CB 1.509 31.055 29.460 0.144 0.000 1.433 125 W HN -0.247 nan 8.180 nan 0.000 0.562 126 D N 2.178 121.972 120.400 -1.010 0.000 2.966 126 D HA 0.111 4.716 4.640 -0.059 0.000 0.222 126 D C 0.356 175.734 176.300 -1.537 0.000 1.292 126 D CA -0.291 53.152 54.000 -0.928 0.000 0.907 126 D CB 1.416 41.960 40.800 -0.426 0.000 1.621 126 D HN 0.426 nan 8.370 nan 0.000 0.557 127 D N 2.812 122.357 120.400 -1.424 0.000 2.392 127 D HA 0.082 4.687 4.640 -0.059 0.000 0.228 127 D C 1.529 177.638 176.300 -0.318 0.000 1.003 127 D CA 0.967 54.486 54.000 -0.801 0.000 0.917 127 D CB -0.382 40.274 40.800 -0.239 0.000 0.890 127 D HN 0.779 nan 8.370 nan 0.000 0.532 128 G N 0.203 108.821 108.800 -0.303 0.000 2.148 128 G HA2 -0.406 3.519 3.960 -0.059 0.000 0.254 128 G HA3 -0.406 3.519 3.960 -0.059 0.000 0.254 128 G C 0.846 175.737 174.900 -0.016 0.000 0.981 128 G CA 0.459 45.479 45.100 -0.133 0.000 0.670 128 G HN 0.513 nan 8.290 nan 0.000 0.528 129 N N 0.222 118.944 118.700 0.036 0.000 2.376 129 N HA 0.322 5.027 4.740 -0.059 0.000 0.177 129 N C 2.615 178.309 175.510 0.307 0.000 1.024 129 N CA 0.852 54.008 53.050 0.177 0.000 0.893 129 N CB -0.140 38.492 38.487 0.241 0.000 0.980 129 N HN 0.541 nan 8.380 nan 0.000 0.439 130 A N 0.622 123.564 122.820 0.203 0.000 1.958 130 A HA -0.247 4.038 4.320 -0.059 0.000 0.221 130 A C 2.256 179.948 177.584 0.179 0.000 1.178 130 A CA 1.916 54.073 52.037 0.201 0.000 0.642 130 A CB -0.908 18.116 19.000 0.041 0.000 0.816 130 A HN 0.301 nan 8.150 nan 0.000 0.453 131 S N -1.504 114.258 115.700 0.103 0.000 2.368 131 S HA -0.188 4.247 4.470 -0.059 0.000 0.225 131 S C 1.727 176.363 174.600 0.061 0.000 1.030 131 S CA 1.642 59.877 58.200 0.059 0.000 0.999 131 S CB -0.532 62.688 63.200 0.034 0.000 0.844 131 S HN 0.700 nan 8.310 nan 0.000 0.459 132 F N 1.056 120.968 119.950 -0.062 0.000 2.269 132 F HA -0.006 4.485 4.527 -0.060 0.000 0.301 132 F C 1.198 176.842 175.800 -0.261 0.000 1.082 132 F CA 1.109 58.993 58.000 -0.194 0.000 1.360 132 F CB -0.414 38.395 39.000 -0.320 0.000 1.041 132 F HN 0.318 nan 8.300 nan 0.000 0.512 133 Y N 0.087 120.294 120.300 -0.156 0.000 2.466 133 Y HA 0.307 4.822 4.550 -0.058 0.000 0.272 133 Y C 1.806 177.608 175.900 -0.165 0.000 1.169 133 Y CA 0.229 58.194 58.100 -0.225 0.000 1.285 133 Y CB -0.071 38.367 38.460 -0.037 0.000 1.078 133 Y HN 0.136 nan 8.280 nan 0.000 0.523 134 G N 1.190 109.968 108.800 -0.036 0.000 2.160 134 G HA2 -0.307 3.618 3.960 -0.059 0.000 0.251 134 G HA3 -0.307 3.618 3.960 -0.059 0.000 0.251 134 G C 0.004 174.903 174.900 -0.001 0.000 1.008 134 G CA 0.022 45.102 45.100 -0.033 0.000 0.724 134 G HN 0.358 nan 8.290 nan 0.000 0.514 135 I N 1.259 121.848 120.570 0.031 0.000 2.352 135 I HA 0.510 4.645 4.170 -0.059 0.000 0.290 135 I C 0.990 177.091 176.117 -0.026 0.000 1.036 135 I CA -0.310 60.993 61.300 0.005 0.000 1.336 135 I CB 1.444 39.457 38.000 0.022 0.000 1.407 135 I HN 0.282 nan 8.210 nan 0.000 0.497 136 A N 4.894 127.686 122.820 -0.046 0.000 2.363 136 A HA 0.165 4.450 4.320 -0.059 0.000 0.270 136 A C 1.009 178.538 177.584 -0.092 0.000 1.121 136 A CA -0.389 51.612 52.037 -0.059 0.000 0.800 136 A CB 0.907 19.875 19.000 -0.053 0.000 1.052 136 A HN 0.784 nan 8.150 nan 0.000 0.493 137 Q N 1.075 120.815 119.800 -0.100 0.000 2.197 137 Q HA -0.290 4.015 4.340 -0.059 0.000 0.211 137 Q C 1.702 177.609 176.000 -0.155 0.000 0.993 137 Q CA 2.832 58.551 55.803 -0.141 0.000 0.883 137 Q CB -0.274 28.395 28.738 -0.115 0.000 0.916 137 Q HN 0.896 nan 8.270 nan 0.000 0.418 138 Q N -0.521 119.211 119.800 -0.113 0.000 2.172 138 Q HA -0.076 4.229 4.340 -0.059 0.000 0.200 138 Q C 1.763 177.694 176.000 -0.115 0.000 0.964 138 Q CA 1.263 57.003 55.803 -0.105 0.000 0.855 138 Q CB -0.037 28.657 28.738 -0.072 0.000 0.918 138 Q HN 0.322 nan 8.270 nan 0.000 0.444 139 E N 0.217 120.351 120.200 -0.111 0.000 2.152 139 E HA -0.098 4.217 4.350 -0.059 0.000 0.192 139 E C 1.781 178.291 176.600 -0.150 0.000 0.983 139 E CA 0.453 56.791 56.400 -0.104 0.000 0.818 139 E CB -0.119 29.533 29.700 -0.079 0.000 0.758 139 E HN 0.237 nan 8.360 nan 0.000 0.467 140 L N 1.850 122.939 121.223 -0.224 0.000 2.083 140 L HA -0.129 4.176 4.340 -0.059 0.000 0.209 140 L C 1.791 178.408 176.870 -0.423 0.000 1.083 140 L CA 1.380 55.983 54.840 -0.395 0.000 0.752 140 L CB -0.513 41.209 42.059 -0.562 0.000 0.899 140 L HN 0.072 nan 8.230 nan 0.000 0.433 141 N N -0.357 118.163 118.700 -0.300 0.000 2.166 141 N HA -0.179 4.526 4.740 -0.059 0.000 0.186 141 N C 1.631 177.050 175.510 -0.152 0.000 1.019 141 N CA 1.151 54.068 53.050 -0.222 0.000 0.856 141 N CB -0.005 38.395 38.487 -0.146 0.000 0.993 141 N HN 0.464 nan 8.380 nan 0.000 0.426 142 K N 0.782 121.108 120.400 -0.124 0.000 2.211 142 K HA 0.006 4.291 4.320 -0.059 0.000 0.203 142 K C 2.044 178.604 176.600 -0.068 0.000 1.050 142 K CA 0.514 56.754 56.287 -0.078 0.000 0.945 142 K CB -0.020 32.442 32.500 -0.063 0.000 0.732 142 K HN 0.176 nan 8.250 nan 0.000 0.451 143 L N 1.005 122.175 121.223 -0.088 0.000 2.156 143 L HA -0.142 4.163 4.340 -0.059 0.000 0.208 143 L C 2.200 179.051 176.870 -0.032 0.000 1.095 143 L CA 0.426 55.246 54.840 -0.034 0.000 0.770 143 L CB -0.475 41.587 42.059 0.005 0.000 0.914 143 L HN 0.131 nan 8.230 nan 0.000 0.439 144 I N -0.048 120.452 120.570 -0.116 0.000 2.113 144 I HA -0.310 3.825 4.170 -0.059 0.000 0.242 144 I C 2.758 178.884 176.117 0.015 0.000 1.064 144 I CA 1.638 62.869 61.300 -0.115 0.000 1.320 144 I CB -1.176 36.764 38.000 -0.100 0.000 1.028 144 I HN 0.355 nan 8.210 nan 0.000 0.406 145 R N 0.367 120.858 120.500 -0.014 0.000 2.066 145 R HA -0.128 4.177 4.340 -0.059 0.000 0.232 145 R C 2.300 178.580 176.300 -0.034 0.000 1.131 145 R CA 0.948 57.040 56.100 -0.012 0.000 0.955 145 R CB -0.821 29.471 30.300 -0.015 0.000 0.851 145 R HN 0.247 nan 8.270 nan 0.000 0.432 146 R N 0.755 121.233 120.500 -0.037 0.000 2.113 146 R HA -0.090 4.215 4.340 -0.059 0.000 0.244 146 R C 0.648 176.832 176.300 -0.193 0.000 1.142 146 R CA 1.123 57.186 56.100 -0.061 0.000 0.953 146 R CB -0.325 29.962 30.300 -0.021 0.000 0.860 146 R HN -0.021 nan 8.270 nan 0.000 0.438 147 V N 1.300 121.100 119.914 -0.190 0.000 2.096 147 V HA 0.229 4.314 4.120 -0.059 0.000 0.259 147 V C 1.146 177.080 176.094 -0.267 0.000 1.420 147 V CA 0.219 62.241 62.300 -0.464 0.000 1.336 147 V CB -0.074 31.696 31.823 -0.087 0.000 1.394 147 V HN 0.457 nan 8.190 nan 0.000 0.494 148 A N 4.805 127.470 122.820 -0.258 0.000 1.851 148 A HA -0.034 4.251 4.320 -0.059 0.000 0.216 148 A C 1.182 178.699 177.584 -0.112 0.000 1.195 148 A CA 1.456 53.420 52.037 -0.122 0.000 0.622 148 A CB -0.220 18.742 19.000 -0.063 0.000 0.831 148 A HN 0.772 nan 8.150 nan 0.000 0.444 149 I N -2.816 117.738 120.570 -0.027 0.000 2.797 149 I HA 0.558 4.693 4.170 -0.059 0.000 0.310 149 I C -0.140 175.964 176.117 -0.021 0.000 0.990 149 I CA -0.667 60.633 61.300 -0.001 0.000 1.228 149 I CB 1.558 39.597 38.000 0.064 0.000 1.406 149 I HN 0.064 nan 8.210 nan 0.000 0.534 150 S N 1.697 117.361 115.700 -0.060 0.000 2.687 150 S HA 0.602 5.037 4.470 -0.059 0.000 0.283 150 S C 0.855 175.404 174.600 -0.085 0.000 1.170 150 S CA 0.169 58.314 58.200 -0.092 0.000 1.008 150 S CB 1.243 64.419 63.200 -0.040 0.000 1.026 150 S HN 1.323 nan 8.310 nan 0.000 0.541 151 G N 1.383 110.097 108.800 -0.143 0.000 2.168 151 G HA2 -0.237 3.688 3.960 -0.059 0.000 0.263 151 G HA3 -0.237 3.688 3.960 -0.059 0.000 0.263 151 G C -0.224 174.572 174.900 -0.174 0.000 0.977 151 G CA 0.019 45.028 45.100 -0.152 0.000 0.659 151 G HN 0.676 nan 8.290 nan 0.000 0.533 152 N N -0.974 117.605 118.700 -0.202 0.000 2.260 152 N HA 0.402 5.107 4.740 -0.059 0.000 0.293 152 N C -0.755 174.581 175.510 -0.290 0.000 1.058 152 N CA -0.749 52.172 53.050 -0.215 0.000 0.824 152 N CB 1.263 39.628 38.487 -0.203 0.000 1.551 152 N HN 0.191 nan 8.380 nan 0.000 0.475 153 W N 1.372 122.565 121.300 -0.178 0.000 2.190 153 W HA 0.182 4.798 4.660 -0.073 0.000 0.330 153 W C 0.618 176.993 176.519 -0.240 0.000 1.299 153 W CA 0.117 57.389 57.345 -0.121 0.000 1.215 153 W CB 0.505 29.910 29.460 -0.092 0.000 1.147 153 W HN 0.223 nan 8.180 nan 0.000 0.563 154 H N 3.748 122.994 119.070 0.293 0.000 2.609 154 H HA 0.241 4.763 4.556 -0.056 0.000 0.344 154 H C -0.954 174.498 175.328 0.206 0.000 1.040 154 H CA -1.101 55.064 56.048 0.195 0.000 1.216 154 H CB 2.025 31.869 29.762 0.136 0.000 1.529 154 H HN 0.161 nan 8.280 nan 0.000 0.519 155 L N 5.856 127.229 121.223 0.250 0.000 2.295 155 L HA 0.263 4.568 4.340 -0.059 0.000 0.288 155 L C -0.377 176.628 176.870 0.224 0.000 1.079 155 L CA -0.332 54.621 54.840 0.189 0.000 0.830 155 L CB -0.112 41.979 42.059 0.053 0.000 1.200 155 L HN 0.394 nan 8.230 nan 0.000 0.438 156 V N 3.006 123.050 119.914 0.217 0.000 3.001 156 V HA 0.803 4.888 4.120 -0.059 0.000 0.314 156 V C -0.926 175.239 176.094 0.118 0.000 1.099 156 V CA -0.699 61.705 62.300 0.174 0.000 0.989 156 V CB 1.762 33.669 31.823 0.140 0.000 1.040 156 V HN 0.901 nan 8.190 nan 0.000 0.434 157 Q N 1.002 120.824 119.800 0.037 0.000 2.375 157 Q HA 0.784 5.089 4.340 -0.059 0.000 0.271 157 Q C -1.045 174.903 176.000 -0.087 0.000 1.074 157 Q CA -0.497 55.234 55.803 -0.121 0.000 0.808 157 Q CB 2.414 30.950 28.738 -0.336 0.000 1.327 157 Q HN 0.861 nan 8.270 nan 0.000 0.441 158 T N 1.940 116.435 114.554 -0.098 0.000 2.900 158 T HA 0.592 4.907 4.350 -0.059 0.000 0.295 158 T C -2.713 171.947 174.700 -0.067 0.000 1.044 158 T CA -2.149 59.913 62.100 -0.064 0.000 0.995 158 T CB 1.723 70.566 68.868 -0.043 0.000 1.072 158 T HN 0.490 nan 8.240 nan 0.000 0.473 159 P HA 0.349 nan 4.420 nan 0.000 0.275 159 P C -0.861 176.419 177.300 -0.033 0.000 1.227 159 P CA -0.067 63.007 63.100 -0.042 0.000 0.781 159 P CB 1.107 32.786 31.700 -0.036 0.000 0.906 160 S N 1.055 116.740 115.700 -0.025 0.000 2.894 160 S HA 0.213 4.648 4.470 -0.059 0.000 0.298 160 S C 0.518 175.105 174.600 -0.022 0.000 1.054 160 S CA -0.621 57.568 58.200 -0.018 0.000 0.903 160 S CB 0.428 63.624 63.200 -0.007 0.000 1.356 160 S HN 0.512 nan 8.310 nan 0.000 0.626 161 E N -0.081 120.104 120.200 -0.025 0.000 2.416 161 E HA 0.404 4.719 4.350 -0.059 0.000 0.189 161 E C 0.658 177.245 176.600 -0.022 0.000 1.091 161 E CA -0.034 56.349 56.400 -0.027 0.000 0.889 161 E CB -0.086 29.592 29.700 -0.037 0.000 1.015 161 E HN 0.532 nan 8.360 nan 0.000 0.479 162 G N 1.399 110.189 108.800 -0.017 0.000 2.619 162 G HA2 0.108 4.033 3.960 -0.059 0.000 0.146 162 G HA3 0.108 4.033 3.960 -0.059 0.000 0.146 162 G C -1.300 173.597 174.900 -0.004 0.000 1.192 162 G CA -0.581 44.513 45.100 -0.010 0.000 1.063 162 G HN 0.203 nan 8.290 nan 0.000 0.538 163 K N 0.357 120.761 120.400 0.007 0.000 2.455 163 K HA 0.363 4.648 4.320 -0.059 0.000 0.269 163 K C 0.533 177.138 176.600 0.008 0.000 0.972 163 K CA 0.551 56.849 56.287 0.017 0.000 0.938 163 K CB 0.407 32.931 32.500 0.039 0.000 0.931 163 K HN 0.732 nan 8.250 nan 0.000 0.507 164 S N 0.754 116.452 115.700 -0.004 0.000 2.549 164 S HA 0.131 4.566 4.470 -0.059 0.000 0.283 164 S C 0.130 174.687 174.600 -0.073 0.000 1.320 164 S CA -1.078 57.084 58.200 -0.063 0.000 1.058 164 S CB 0.909 64.037 63.200 -0.119 0.000 0.882 164 S HN 0.400 nan 8.310 nan 0.000 0.498 165 V N 4.984 124.846 119.914 -0.087 0.000 2.432 165 V HA 0.245 4.330 4.120 -0.059 0.000 0.275 165 V C 0.359 176.374 176.094 -0.132 0.000 1.043 165 V CA -0.532 61.747 62.300 -0.036 0.000 0.925 165 V CB 0.482 32.302 31.823 -0.005 0.000 0.985 165 V HN 0.870 nan 8.190 nan 0.000 0.466 166 H N 5.775 124.888 119.070 0.071 0.000 2.562 166 H HA 0.555 5.075 4.556 -0.059 0.000 0.314 166 H C -0.513 174.856 175.328 0.069 0.000 1.079 166 H CA -0.093 56.017 56.048 0.103 0.000 1.349 166 H CB 1.513 31.363 29.762 0.145 0.000 1.432 166 H HN 0.460 nan 8.280 nan 0.000 0.479 167 I N 3.972 124.632 120.570 0.151 0.000 2.647 167 I HA 0.203 4.338 4.170 -0.059 0.000 0.295 167 I C -0.458 175.762 176.117 0.172 0.000 1.078 167 I CA -0.722 60.651 61.300 0.121 0.000 1.048 167 I CB 2.642 40.692 38.000 0.083 0.000 1.239 167 I HN 0.256 nan 8.210 nan 0.000 0.421 168 L N 6.024 127.351 121.223 0.173 0.000 2.265 168 L HA 0.560 4.865 4.340 -0.059 0.000 0.289 168 L C -0.367 176.773 176.870 0.450 0.000 1.033 168 L CA -0.078 54.913 54.840 0.251 0.000 0.814 168 L CB 1.046 43.124 42.059 0.032 0.000 1.203 168 L HN 0.493 nan 8.230 nan 0.000 0.423 169 M N 3.677 123.574 119.600 0.494 0.000 2.662 169 M HA 0.591 5.036 4.480 -0.059 0.000 0.310 169 M C -0.703 175.724 176.300 0.211 0.000 1.204 169 M CA -0.687 54.846 55.300 0.387 0.000 0.891 169 M CB 3.025 35.799 32.600 0.290 0.000 1.732 169 M HN 0.467 nan 8.290 nan 0.000 0.467 170 R N 0.961 121.367 120.500 -0.157 0.000 2.626 170 R HA 0.513 4.817 4.340 -0.059 0.000 0.274 170 R C -1.656 174.384 176.300 -0.432 0.000 1.031 170 R CA -0.693 55.113 56.100 -0.490 0.000 0.898 170 R CB 2.596 32.069 30.300 -1.378 0.000 1.222 170 R HN 0.779 nan 8.270 nan 0.000 0.455 171 R N 1.780 122.011 120.500 -0.448 0.000 2.589 171 R HA 0.442 4.747 4.340 -0.059 0.000 0.293 171 R C -1.427 174.667 176.300 -0.344 0.000 0.963 171 R CA -0.346 55.382 56.100 -0.620 0.000 0.905 171 R CB 2.038 31.837 30.300 -0.834 0.000 1.144 171 R HN 0.502 nan 8.270 nan 0.000 0.459 172 S N 1.658 117.222 115.700 -0.227 0.000 2.647 172 S HA 0.280 4.715 4.470 -0.059 0.000 0.300 172 S C -1.001 173.608 174.600 0.016 0.000 1.129 172 S CA -0.568 57.581 58.200 -0.085 0.000 1.029 172 S CB 1.349 64.485 63.200 -0.108 0.000 1.007 172 S HN 0.665 nan 8.310 nan 0.000 0.484 173 S N 4.258 119.983 115.700 0.041 0.000 2.552 173 S HA 0.208 4.643 4.470 -0.059 0.000 0.289 173 S C -0.175 174.265 174.600 -0.265 0.000 1.304 173 S CA -0.082 57.966 58.200 -0.253 0.000 1.063 173 S CB -0.028 63.081 63.200 -0.152 0.000 0.848 173 S HN 0.657 nan 8.310 nan 0.000 0.499 174 L N 4.108 125.098 121.223 -0.389 0.000 2.313 174 L HA 0.472 4.777 4.340 -0.059 0.000 0.273 174 L C -0.287 176.444 176.870 -0.231 0.000 1.028 174 L CA -0.182 54.517 54.840 -0.236 0.000 0.871 174 L CB 0.170 42.116 42.059 -0.189 0.000 1.242 174 L HN 0.549 nan 8.230 nan 0.000 0.434 175 I N 1.591 122.058 120.570 -0.172 0.000 2.783 175 I HA 0.358 4.493 4.170 -0.059 0.000 0.312 175 I C 0.292 176.343 176.117 -0.111 0.000 0.988 175 I CA -0.574 60.643 61.300 -0.138 0.000 1.182 175 I CB 1.783 39.718 38.000 -0.109 0.000 1.368 175 I HN 0.513 nan 8.210 nan 0.000 0.511 176 E N 1.920 122.065 120.200 -0.092 0.000 2.244 176 E HA 0.478 4.792 4.350 -0.059 0.000 0.266 176 E C -0.833 175.728 176.600 -0.064 0.000 0.914 176 E CA -1.065 55.287 56.400 -0.081 0.000 0.794 176 E CB 2.040 31.695 29.700 -0.076 0.000 1.210 176 E HN 0.686 nan 8.360 nan 0.000 0.414 177 A N 2.529 125.312 122.820 -0.062 0.000 2.538 177 A HA 0.164 4.449 4.320 -0.059 0.000 0.280 177 A C 0.928 178.488 177.584 -0.041 0.000 0.987 177 A CA 1.280 53.288 52.037 -0.050 0.000 0.992 177 A CB -1.441 17.530 19.000 -0.047 0.000 0.841 177 A HN 0.841 nan 8.150 nan 0.000 0.478 181 Q N -1.652 118.122 119.800 -0.044 0.000 3.023 181 Q HA 0.413 4.718 4.340 -0.059 0.000 0.382 181 Q C 0.087 176.035 176.000 -0.087 0.000 0.763 181 Q CA -0.573 55.195 55.803 -0.058 0.000 0.873 181 Q CB 0.293 29.006 28.738 -0.042 0.000 1.700 181 Q HN 0.608 nan 8.270 nan 0.000 0.379 182 V N 2.706 122.555 119.914 -0.109 0.000 2.707 182 V HA -0.103 3.982 4.120 -0.059 0.000 0.291 182 V C 1.165 177.162 176.094 -0.163 0.000 1.002 182 V CA 0.695 62.884 62.300 -0.186 0.000 1.200 182 V CB -0.566 31.125 31.823 -0.219 0.000 0.854 182 V HN 0.472 nan 8.190 nan 0.000 0.462 183 V N 4.156 123.963 119.914 -0.178 0.000 3.590 183 V HA 0.495 4.580 4.120 -0.059 0.000 0.265 183 V C 1.158 177.166 176.094 -0.144 0.000 1.239 183 V CA 1.206 63.427 62.300 -0.130 0.000 1.117 183 V CB -0.302 31.455 31.823 -0.110 0.000 0.818 183 V HN 1.132 nan 8.190 nan 0.000 0.451 184 G N -1.293 107.363 108.800 -0.241 0.000 2.344 184 G HA2 0.341 4.266 3.960 -0.059 0.000 0.282 184 G HA3 0.341 4.266 3.960 -0.059 0.000 0.282 184 G C -2.210 172.454 174.900 -0.394 0.000 1.281 184 G CA -0.600 44.387 45.100 -0.189 0.000 0.877 184 G HN -0.106 nan 8.290 nan 0.000 0.494 185 Y N -1.070 119.254 120.300 0.039 0.000 2.492 185 Y HA 0.670 5.184 4.550 -0.061 0.000 0.346 185 Y C -0.399 175.518 175.900 0.029 0.000 0.997 185 Y CA -0.720 57.368 58.100 -0.020 0.000 1.025 185 Y CB 2.380 40.809 38.460 -0.052 0.000 1.263 185 Y HN 0.592 nan 8.280 nan 0.000 0.454 186 L N 4.045 125.304 121.223 0.060 0.000 2.272 186 L HA 0.555 4.860 4.340 -0.059 0.000 0.289 186 L C -1.873 174.889 176.870 -0.180 0.000 1.032 186 L CA -0.789 54.073 54.840 0.037 0.000 0.810 186 L CB 0.107 42.211 42.059 0.075 0.000 1.205 186 L HN 0.465 nan 8.230 nan 0.000 0.422 187 Y N 4.425 124.491 120.300 -0.390 0.000 2.352 187 Y HA 0.642 5.158 4.550 -0.057 0.000 0.339 187 Y C 0.029 175.656 175.900 -0.454 0.000 0.992 187 Y CA -0.697 57.057 58.100 -0.576 0.000 1.100 187 Y CB 1.993 39.685 38.460 -1.280 0.000 1.192 187 Y HN 0.504 nan 8.280 nan 0.000 0.458 188 V N 0.298 120.139 119.914 -0.121 0.000 2.735 188 V HA 1.094 5.178 4.120 -0.059 0.000 0.310 188 V C -0.322 175.841 176.094 0.115 0.000 1.061 188 V CA -0.685 61.613 62.300 -0.002 0.000 0.913 188 V CB 1.572 33.417 31.823 0.037 0.000 1.005 188 V HN 0.881 nan 8.190 nan 0.000 0.428 189 G N 2.837 111.737 108.800 0.166 0.000 2.612 189 G HA2 0.765 4.690 3.960 -0.059 0.000 0.298 189 G HA3 0.765 4.690 3.960 -0.059 0.000 0.298 189 G C -1.516 173.479 174.900 0.158 0.000 1.336 189 G CA -0.892 44.337 45.100 0.216 0.000 0.953 189 G HN 0.872 nan 8.290 nan 0.000 0.482 190 I N 1.219 121.869 120.570 0.133 0.000 2.418 190 I HA 0.272 4.406 4.170 -0.059 0.000 0.287 190 I C -0.327 175.790 176.117 0.001 0.000 1.008 190 I CA -0.964 60.362 61.300 0.043 0.000 1.104 190 I CB 2.186 40.176 38.000 -0.016 0.000 1.264 190 I HN 0.053 nan 8.210 nan 0.000 0.438 191 V N 7.157 127.022 119.914 -0.083 0.000 2.432 191 V HA 0.176 4.260 4.120 -0.059 0.000 0.271 191 V C 1.121 177.228 176.094 0.021 0.000 1.046 191 V CA -0.188 62.041 62.300 -0.117 0.000 0.945 191 V CB 1.339 32.894 31.823 -0.446 0.000 0.992 191 V HN 0.689 nan 8.190 nan 0.000 0.471 192 L N 3.097 124.363 121.223 0.072 0.000 2.131 192 L HA 0.031 4.336 4.340 -0.059 0.000 0.206 192 L C 0.829 177.766 176.870 0.112 0.000 1.087 192 L CA 0.502 55.398 54.840 0.095 0.000 0.767 192 L CB -0.278 41.841 42.059 0.100 0.000 0.917 192 L HN 0.639 nan 8.230 nan 0.000 0.441 193 N N 1.289 120.070 118.700 0.135 0.000 2.359 193 N HA -0.056 4.648 4.740 -0.059 0.000 0.261 193 N C 0.086 175.692 175.510 0.160 0.000 1.267 193 N CA 0.516 53.652 53.050 0.142 0.000 0.864 193 N CB -0.028 38.548 38.487 0.148 0.000 1.063 193 N HN 0.095 nan 8.380 nan 0.000 0.474 194 D N -0.761 119.728 120.400 0.148 0.000 3.039 194 D HA -0.231 4.374 4.640 -0.059 0.000 0.222 194 D C -0.528 175.903 176.300 0.218 0.000 1.179 194 D CA 0.671 54.776 54.000 0.175 0.000 0.880 194 D CB -1.083 39.816 40.800 0.164 0.000 1.115 194 D HN 0.560 nan 8.370 nan 0.000 0.416 195 N N 0.260 119.074 118.700 0.190 0.000 2.739 195 N HA 0.023 4.728 4.740 -0.059 0.000 0.266 195 N C 0.770 176.383 175.510 0.171 0.000 1.168 195 N CA -0.118 53.046 53.050 0.189 0.000 1.055 195 N CB -0.473 38.096 38.487 0.136 0.000 1.393 195 N HN 0.123 nan 8.380 nan 0.000 0.514 196 F N 3.156 123.159 119.950 0.089 0.000 2.134 196 F HA -0.119 4.376 4.527 -0.053 0.000 0.299 196 F C 2.060 177.899 175.800 0.065 0.000 1.097 196 F CA 1.553 59.594 58.000 0.069 0.000 1.264 196 F CB -0.063 38.975 39.000 0.063 0.000 1.001 196 F HN 0.484 nan 8.300 nan 0.000 0.479 197 A N 0.348 123.253 122.820 0.141 0.000 1.908 197 A HA -0.205 4.080 4.320 -0.059 0.000 0.218 197 A C 2.122 179.682 177.584 -0.040 0.000 1.181 197 A CA 1.861 53.931 52.037 0.054 0.000 0.627 197 A CB -1.311 17.765 19.000 0.127 0.000 0.818 197 A HN 0.513 nan 8.150 nan 0.000 0.445 198 L N -0.563 120.656 121.223 -0.007 0.000 1.994 198 L HA -0.101 4.203 4.340 -0.059 0.000 0.208 198 L C 2.270 179.107 176.870 -0.056 0.000 1.071 198 L CA 1.815 56.652 54.840 -0.006 0.000 0.745 198 L CB -0.448 41.630 42.059 0.031 0.000 0.892 198 L HN 0.413 nan 8.230 nan 0.000 0.431 199 L N -0.622 120.528 121.223 -0.122 0.000 2.056 199 L HA -0.194 4.111 4.340 -0.059 0.000 0.207 199 L C 2.580 179.304 176.870 -0.242 0.000 1.078 199 L CA 1.781 56.523 54.840 -0.164 0.000 0.749 199 L CB -0.332 41.621 42.059 -0.177 0.000 0.901 199 L HN 0.468 nan 8.230 nan 0.000 0.433 200 E N 0.575 120.513 120.200 -0.437 0.000 2.110 200 E HA -0.290 4.025 4.350 -0.059 0.000 0.193 200 E C 1.733 178.228 176.600 -0.176 0.000 0.988 200 E CA 1.862 58.010 56.400 -0.419 0.000 0.804 200 E CB -0.261 29.032 29.700 -0.679 0.000 0.745 200 E HN 0.465 nan 8.360 nan 0.000 0.458 201 N N -0.319 118.308 118.700 -0.121 0.000 2.223 201 N HA -0.103 4.602 4.740 -0.059 0.000 0.185 201 N C 1.654 177.147 175.510 -0.030 0.000 1.016 201 N CA 1.696 54.722 53.050 -0.040 0.000 0.863 201 N CB -0.133 38.355 38.487 0.002 0.000 0.983 201 N HN 0.303 nan 8.380 nan 0.000 0.429 202 I N -0.328 120.219 120.570 -0.038 0.000 2.406 202 I HA -0.119 4.015 4.170 -0.059 0.000 0.249 202 I C 2.623 178.716 176.117 -0.039 0.000 1.122 202 I CA 0.385 61.672 61.300 -0.021 0.000 1.431 202 I CB -0.295 37.698 38.000 -0.011 0.000 1.087 202 I HN 0.229 nan 8.210 nan 0.000 0.424 203 R N 1.267 121.730 120.500 -0.061 0.000 2.070 203 R HA -0.192 4.113 4.340 -0.059 0.000 0.233 203 R C 2.581 178.863 176.300 -0.029 0.000 1.137 203 R CA 2.278 58.349 56.100 -0.047 0.000 0.945 203 R CB -0.220 30.043 30.300 -0.061 0.000 0.845 203 R HN 0.431 nan 8.270 nan 0.000 0.430 204 S N -0.612 115.069 115.700 -0.032 0.000 2.355 204 S HA -0.061 4.373 4.470 -0.059 0.000 0.222 204 S C 2.222 176.808 174.600 -0.023 0.000 1.031 204 S CA 1.045 59.234 58.200 -0.018 0.000 0.993 204 S CB -0.933 62.260 63.200 -0.012 0.000 0.859 204 S HN 0.518 nan 8.310 nan 0.000 0.453 205 G N 1.512 110.292 108.800 -0.033 0.000 2.462 205 G HA2 -0.144 3.781 3.960 -0.059 0.000 0.220 205 G HA3 -0.144 3.781 3.960 -0.059 0.000 0.220 205 G C 1.536 176.411 174.900 -0.042 0.000 1.121 205 G CA 1.196 46.267 45.100 -0.047 0.000 0.758 205 G HN 0.862 nan 8.290 nan 0.000 0.559 206 S N -0.911 114.771 115.700 -0.030 0.000 2.539 206 S HA 0.131 4.566 4.470 -0.059 0.000 0.221 206 S C 0.775 175.366 174.600 -0.015 0.000 0.987 206 S CA 0.374 58.559 58.200 -0.025 0.000 0.929 206 S CB -0.144 63.042 63.200 -0.024 0.000 0.832 206 S HN 0.404 nan 8.310 nan 0.000 0.492 207 N N 1.314 120.007 118.700 -0.011 0.000 2.708 207 N HA -0.151 4.554 4.740 -0.059 0.000 0.249 207 N C -0.785 174.731 175.510 0.010 0.000 1.097 207 N CA 0.873 53.923 53.050 0.000 0.000 0.710 207 N CB -1.753 36.734 38.487 0.000 0.000 1.032 207 N HN 0.407 nan 8.380 nan 0.000 0.551 208 S N -0.278 115.426 115.700 0.007 0.000 2.601 208 S HA 0.109 4.544 4.470 -0.059 0.000 0.271 208 S C 1.412 176.035 174.600 0.038 0.000 1.305 208 S CA -0.710 57.501 58.200 0.018 0.000 1.022 208 S CB 1.618 64.821 63.200 0.004 0.000 0.940 208 S HN 0.210 nan 8.310 nan 0.000 0.525 209 E N 1.228 121.465 120.200 0.062 0.000 2.031 209 E HA -0.073 4.242 4.350 -0.059 0.000 0.193 209 E C 0.041 176.705 176.600 0.107 0.000 0.994 209 E CA 0.898 57.357 56.400 0.098 0.000 0.800 209 E CB 0.188 29.976 29.700 0.147 0.000 0.752 209 E HN 0.422 nan 8.360 nan 0.000 0.447 210 N N -1.062 117.697 118.700 0.098 0.000 2.598 210 N HA 0.342 5.046 4.740 -0.059 0.000 0.263 210 N C -1.544 173.997 175.510 0.052 0.000 1.254 210 N CA -0.396 52.714 53.050 0.100 0.000 0.863 210 N CB 1.756 40.359 38.487 0.195 0.000 1.586 210 N HN -0.106 nan 8.380 nan 0.000 0.491 211 L N 0.654 121.898 121.223 0.035 0.000 2.371 211 L HA 0.739 5.044 4.340 -0.059 0.000 0.262 211 L C -0.854 176.031 176.870 0.025 0.000 1.006 211 L CA -1.027 53.819 54.840 0.010 0.000 0.818 211 L CB 2.525 44.564 42.059 -0.033 0.000 1.354 211 L HN 0.131 nan 8.230 nan 0.000 0.415 212 V N 2.686 122.624 119.914 0.040 0.000 2.569 212 V HA 0.344 4.429 4.120 -0.059 0.000 0.301 212 V C -0.818 175.313 176.094 0.062 0.000 1.044 212 V CA -0.445 61.888 62.300 0.055 0.000 0.874 212 V CB 2.216 34.062 31.823 0.040 0.000 1.002 212 V HN 0.442 nan 8.190 nan 0.000 0.424 213 L N 5.181 126.406 121.223 0.004 0.000 2.264 213 L HA 0.930 5.235 4.340 -0.059 0.000 0.289 213 L C 0.126 176.982 176.870 -0.023 0.000 1.044 213 L CA 0.301 55.108 54.840 -0.055 0.000 0.807 213 L CB 0.819 42.830 42.059 -0.079 0.000 1.192 213 L HN 0.847 nan 8.230 nan 0.000 0.425 214 A N 4.180 126.979 122.820 -0.035 0.000 2.569 214 A HA 0.849 5.134 4.320 -0.059 0.000 0.290 214 A C -1.597 175.957 177.584 -0.049 0.000 1.136 214 A CA -0.607 51.427 52.037 -0.006 0.000 0.710 214 A CB 1.912 20.979 19.000 0.112 0.000 1.303 214 A HN 0.411 nan 8.150 nan 0.000 0.413 215 V N 2.416 122.309 119.914 -0.034 0.000 2.325 215 V HA 0.489 4.574 4.120 -0.059 0.000 0.280 215 V C 0.404 176.506 176.094 0.014 0.000 1.016 215 V CA 0.708 63.007 62.300 -0.003 0.000 0.818 215 V CB 0.272 32.006 31.823 -0.149 0.000 1.019 215 V HN 1.257 nan 8.190 nan 0.000 0.434 216 D N 3.907 124.353 120.400 0.077 0.000 4.635 216 D HA -0.272 4.333 4.640 -0.059 0.000 0.145 216 D C 1.289 177.621 176.300 0.053 0.000 0.678 216 D CA 2.370 56.419 54.000 0.082 0.000 1.200 216 D CB -0.994 39.825 40.800 0.032 0.000 0.687 216 D HN 0.489 nan 8.370 nan 0.000 0.557 217 T N -0.595 113.954 114.554 -0.007 0.000 3.003 217 T HA 0.311 4.626 4.350 -0.059 0.000 0.261 217 T C -0.252 174.372 174.700 -0.126 0.000 1.003 217 T CA 0.829 62.859 62.100 -0.116 0.000 0.917 217 T CB 0.165 68.994 68.868 -0.065 0.000 1.084 217 T HN 0.318 nan 8.240 nan 0.000 0.522 218 T N 4.682 119.208 114.554 -0.047 0.000 2.743 218 T HA 0.409 4.724 4.350 -0.059 0.000 0.293 218 T C -2.725 171.957 174.700 -0.029 0.000 0.945 218 T CA -1.236 60.847 62.100 -0.028 0.000 1.030 218 T CB 1.452 70.323 68.868 0.006 0.000 0.912 218 T HN 0.026 nan 8.240 nan 0.000 0.483 219 P HA 0.295 nan 4.420 nan 0.000 0.280 219 P C 0.399 177.706 177.300 0.012 0.000 1.244 219 P CA -0.396 62.694 63.100 -0.017 0.000 0.784 219 P CB 0.860 32.545 31.700 -0.024 0.000 0.913 220 L N 2.342 123.572 121.223 0.012 0.000 2.200 220 L HA 0.241 4.545 4.340 -0.059 0.000 0.200 220 L C 0.902 177.809 176.870 0.062 0.000 1.072 220 L CA 0.797 55.660 54.840 0.038 0.000 0.787 220 L CB 0.122 42.190 42.059 0.015 0.000 0.957 220 L HN 0.215 nan 8.230 nan 0.000 0.459 221 V N -1.426 118.520 119.914 0.054 0.000 3.120 221 V HA 0.559 4.643 4.120 -0.059 0.000 0.303 221 V C -1.550 174.590 176.094 0.076 0.000 1.238 221 V CA -0.393 61.961 62.300 0.089 0.000 1.008 221 V CB 2.439 34.326 31.823 0.107 0.000 1.064 221 V HN 0.128 nan 8.190 nan 0.000 0.434 222 S N 1.677 117.452 115.700 0.125 0.000 2.564 222 S HA 0.589 5.024 4.470 -0.059 0.000 0.274 222 S C 0.444 175.168 174.600 0.207 0.000 1.124 222 S CA 0.257 58.527 58.200 0.116 0.000 0.869 222 S CB 2.103 65.359 63.200 0.095 0.000 1.105 222 S HN 1.454 nan 8.310 nan 0.000 0.472 223 T N 1.399 116.047 114.554 0.156 0.000 3.069 223 T HA 0.320 4.635 4.350 -0.059 0.000 0.252 223 T C 0.400 175.239 174.700 0.232 0.000 1.053 223 T CA -0.077 62.169 62.100 0.243 0.000 0.964 223 T CB -0.449 68.455 68.868 0.061 0.000 1.005 223 T HN 0.355 nan 8.240 nan 0.000 0.532 224 L N 2.621 123.942 121.223 0.162 0.000 2.540 224 L HA 0.200 4.505 4.340 -0.059 0.000 0.276 224 L C 1.586 178.500 176.870 0.074 0.000 1.212 224 L CA 0.211 55.116 54.840 0.108 0.000 0.893 224 L CB 0.431 42.545 42.059 0.092 0.000 1.138 224 L HN 0.036 nan 8.230 nan 0.000 0.491 225 K N 2.570 122.988 120.400 0.030 0.000 2.116 225 K HA 0.160 4.445 4.320 -0.059 0.000 0.203 225 K C 1.413 177.997 176.600 -0.027 0.000 1.052 225 K CA 0.975 57.263 56.287 0.003 0.000 0.952 225 K CB -0.073 32.422 32.500 -0.008 0.000 0.729 225 K HN 0.944 nan 8.250 nan 0.000 0.446 226 G N 1.931 110.699 108.800 -0.055 0.000 2.255 226 G HA2 -0.223 3.702 3.960 -0.059 0.000 0.196 226 G HA3 -0.223 3.702 3.960 -0.059 0.000 0.196 226 G C 0.397 175.240 174.900 -0.094 0.000 0.998 226 G CA 0.180 45.241 45.100 -0.064 0.000 0.656 226 G HN 0.373 nan 8.290 nan 0.000 0.490 227 N N 1.012 119.648 118.700 -0.106 0.000 2.235 227 N HA 0.220 4.925 4.740 -0.059 0.000 0.209 227 N C 0.106 175.509 175.510 -0.178 0.000 1.122 227 N CA 0.260 53.243 53.050 -0.111 0.000 0.845 227 N CB 0.401 38.843 38.487 -0.075 0.000 1.004 227 N HN 0.444 nan 8.380 nan 0.000 0.499 228 E N 0.922 120.947 120.200 -0.292 0.000 2.349 228 E HA 0.248 4.563 4.350 -0.059 0.000 0.262 228 E C -1.494 174.785 176.600 -0.535 0.000 1.088 228 E CA -1.595 54.481 56.400 -0.540 0.000 0.899 228 E CB 0.663 29.748 29.700 -1.024 0.000 1.044 228 E HN 0.043 nan 8.360 nan 0.000 0.420 229 P HA -0.051 nan 4.420 nan 0.000 0.223 229 P C -0.908 176.155 177.300 -0.395 0.000 1.151 229 P CA 0.913 63.797 63.100 -0.360 0.000 0.787 229 P CB 0.090 31.692 31.700 -0.162 0.000 0.788 230 Y N -1.694 118.340 120.300 -0.443 0.000 2.468 230 Y HA 0.685 5.199 4.550 -0.059 0.000 0.342 230 Y C 0.360 176.198 175.900 -0.103 0.000 1.021 230 Y CA -2.223 55.684 58.100 -0.322 0.000 1.079 230 Y CB 0.573 38.812 38.460 -0.367 0.000 1.226 230 Y HN -0.258 nan 8.280 nan 0.000 0.460 231 S N 2.796 118.604 115.700 0.179 0.000 2.693 231 S HA 0.270 4.705 4.470 -0.059 0.000 0.276 231 S C 0.728 175.454 174.600 0.209 0.000 1.192 231 S CA -0.648 57.634 58.200 0.136 0.000 0.994 231 S CB 1.473 64.729 63.200 0.092 0.000 1.012 231 S HN 0.931 nan 8.310 nan 0.000 0.550 232 L N 0.958 122.249 121.223 0.113 0.000 2.042 232 L HA -0.091 4.214 4.340 -0.059 0.000 0.210 232 L C 2.145 179.029 176.870 0.024 0.000 1.076 232 L CA 2.270 57.147 54.840 0.062 0.000 0.749 232 L CB -1.202 40.877 42.059 0.033 0.000 0.893 232 L HN 0.989 nan 8.230 nan 0.000 0.432 233 D N -1.597 118.853 120.400 0.083 0.000 2.116 233 D HA -0.320 4.285 4.640 -0.059 0.000 0.193 233 D C 2.134 178.552 176.300 0.196 0.000 0.998 233 D CA 1.830 55.919 54.000 0.148 0.000 0.836 233 D CB -0.204 40.686 40.800 0.150 0.000 0.951 233 D HN 0.563 nan 8.370 nan 0.000 0.449 234 Y N 1.372 121.711 120.300 0.066 0.000 2.114 234 Y HA -0.196 4.319 4.550 -0.058 0.000 0.284 234 Y C 2.278 178.160 175.900 -0.030 0.000 1.143 234 Y CA 1.488 59.618 58.100 0.049 0.000 1.135 234 Y CB -0.649 37.846 38.460 0.059 0.000 0.980 234 Y HN -0.156 nan 8.280 nan 0.000 0.499 235 V N 0.654 120.352 119.914 -0.360 0.000 2.287 235 V HA -0.348 3.737 4.120 -0.059 0.000 0.248 235 V C 2.629 178.284 176.094 -0.733 0.000 1.053 235 V CA 2.269 64.233 62.300 -0.560 0.000 1.027 235 V CB -1.403 30.253 31.823 -0.278 0.000 0.646 235 V HN 0.556 nan 8.190 nan 0.000 0.447 236 V N -1.140 118.374 119.914 -0.667 0.000 2.453 236 V HA -0.177 3.907 4.120 -0.059 0.000 0.247 236 V C 1.890 177.531 176.094 -0.754 0.000 1.048 236 V CA 1.961 63.669 62.300 -0.986 0.000 1.049 236 V CB -1.262 30.108 31.823 -0.755 0.000 0.672 236 V HN 0.665 nan 8.190 nan 0.000 0.457 237 H N 1.690 120.566 119.070 -0.323 0.000 2.538 237 H HA 0.417 4.939 4.556 -0.057 0.000 0.286 237 H C 1.209 176.426 175.328 -0.185 0.000 1.035 237 H CA 0.354 56.295 56.048 -0.178 0.000 1.169 237 H CB -0.298 29.412 29.762 -0.086 0.000 1.417 237 H HN 0.686 nan 8.280 nan 0.000 0.567 238 S N 0.318 115.864 115.700 -0.257 0.000 2.603 238 S HA 0.575 5.010 4.470 -0.059 0.000 0.268 238 S C 0.585 175.146 174.600 -0.066 0.000 1.317 238 S CA -0.732 57.311 58.200 -0.261 0.000 1.012 238 S CB 1.581 64.436 63.200 -0.574 0.000 0.926 238 S HN 0.320 nan 8.310 nan 0.000 0.539 239 A N 1.661 124.472 122.820 -0.015 0.000 2.301 239 A HA 0.453 4.738 4.320 -0.059 0.000 0.298 239 A C 0.400 178.007 177.584 0.037 0.000 1.185 239 A CA -0.797 51.262 52.037 0.035 0.000 0.830 239 A CB 0.258 19.285 19.000 0.045 0.000 1.112 239 A HN 0.874 nan 8.150 nan 0.000 0.508 240 K N 1.937 122.372 120.400 0.058 0.000 2.380 240 K HA -0.023 4.262 4.320 -0.059 0.000 0.267 240 K C -0.610 176.011 176.600 0.034 0.000 0.990 240 K CA 0.091 56.407 56.287 0.049 0.000 0.946 240 K CB 0.162 32.694 32.500 0.053 0.000 0.937 240 K HN 0.756 nan 8.250 nan 0.000 0.491 241 D N 0.518 120.933 120.400 0.025 0.000 2.813 241 D HA -0.223 4.382 4.640 -0.059 0.000 0.218 241 D C -0.608 175.707 176.300 0.025 0.000 1.240 241 D CA 1.216 55.228 54.000 0.020 0.000 0.644 241 D CB -0.668 40.140 40.800 0.013 0.000 0.966 241 D HN 0.606 nan 8.370 nan 0.000 0.398 246 S N -0.587 114.989 115.700 -0.206 0.000 2.371 246 S HA 0.055 4.490 4.470 -0.059 0.000 0.224 246 S C 0.603 174.791 174.600 -0.686 0.000 1.029 246 S CA 0.852 58.734 58.200 -0.531 0.000 0.978 246 S CB -0.065 62.649 63.200 -0.811 0.000 0.833 246 S HN 0.355 nan 8.310 nan 0.000 0.466 247 F N 1.515 121.505 119.950 0.067 0.000 2.359 247 F HA 0.474 4.965 4.527 -0.059 0.000 0.369 247 F C -0.224 175.600 175.800 0.040 0.000 1.084 247 F CA -0.855 57.175 58.000 0.050 0.000 1.096 247 F CB 0.251 39.272 39.000 0.034 0.000 1.335 247 F HN -0.078 nan 8.300 nan 0.000 0.457 248 I N 3.808 124.454 120.570 0.126 0.000 2.598 248 I HA 0.099 4.234 4.170 -0.059 0.000 0.284 248 I C -0.263 175.883 176.117 0.049 0.000 1.140 248 I CA -0.217 61.128 61.300 0.074 0.000 1.420 248 I CB 0.405 38.429 38.000 0.040 0.000 1.387 248 I HN 0.187 nan 8.210 nan 0.000 0.553 249 V N 6.439 126.369 119.914 0.027 0.000 2.334 249 V HA 0.439 4.524 4.120 -0.059 0.000 0.281 249 V C 0.736 176.838 176.094 0.013 0.000 1.016 249 V CA -0.593 61.702 62.300 -0.008 0.000 0.832 249 V CB 1.063 32.845 31.823 -0.070 0.000 0.999 249 V HN 0.907 nan 8.190 nan 0.000 0.439 250 G N 3.651 112.451 108.800 0.000 0.000 2.476 250 G HA2 0.575 4.500 3.960 -0.059 0.000 0.286 250 G HA3 0.575 4.500 3.960 -0.059 0.000 0.286 250 G C -0.733 174.127 174.900 -0.067 0.000 1.177 250 G CA -0.350 44.738 45.100 -0.021 0.000 0.870 250 G HN 0.617 nan 8.290 nan 0.000 0.528 251 Q N -0.544 119.190 119.800 -0.109 0.000 2.356 251 Q HA 0.531 4.836 4.340 -0.059 0.000 0.270 251 Q C -1.207 174.662 176.000 -0.218 0.000 1.058 251 Q CA -0.490 55.150 55.803 -0.272 0.000 0.802 251 Q CB 2.586 31.202 28.738 -0.203 0.000 1.303 251 Q HN 0.457 nan 8.270 nan 0.000 0.444 252 T N 2.416 116.748 114.554 -0.370 0.000 2.965 252 T HA 0.398 4.713 4.350 -0.059 0.000 0.306 252 T C -1.139 173.334 174.700 -0.378 0.000 0.991 252 T CA -0.455 61.499 62.100 -0.243 0.000 1.001 252 T CB 0.232 68.978 68.868 -0.203 0.000 0.984 252 T HN 0.269 nan 8.240 nan 0.000 0.446 253 F N 3.209 123.033 119.950 -0.209 0.000 2.421 253 F HA 0.417 4.908 4.527 -0.059 0.000 0.358 253 F C 0.667 176.338 175.800 -0.215 0.000 1.115 253 F CA -1.021 56.852 58.000 -0.211 0.000 1.160 253 F CB 0.509 39.419 39.000 -0.151 0.000 1.123 253 F HN 0.304 nan 8.300 nan 0.000 0.508 254 L N 4.161 125.252 121.223 -0.219 0.000 2.416 254 L HA 0.190 4.495 4.340 -0.059 0.000 0.272 254 L C 0.264 177.054 176.870 -0.134 0.000 1.161 254 L CA -0.124 54.537 54.840 -0.297 0.000 0.845 254 L CB 0.348 41.951 42.059 -0.759 0.000 1.119 254 L HN 0.567 nan 8.230 nan 0.000 0.464 255 E N 2.183 122.364 120.200 -0.032 0.000 2.231 255 E HA 0.439 4.754 4.350 -0.059 0.000 0.277 255 E C -1.109 175.564 176.600 0.122 0.000 0.999 255 E CA -0.684 55.736 56.400 0.033 0.000 0.827 255 E CB 2.557 32.281 29.700 0.041 0.000 1.101 255 E HN 0.230 nan 8.360 nan 0.000 0.393 256 V N 3.862 123.834 119.914 0.096 0.000 2.407 256 V HA 0.088 4.173 4.120 -0.059 0.000 0.291 256 V C -0.194 175.946 176.094 0.075 0.000 1.018 256 V CA -0.518 61.856 62.300 0.124 0.000 0.842 256 V CB 1.174 33.064 31.823 0.112 0.000 0.996 256 V HN 0.748 nan 8.190 nan 0.000 0.426 257 E N 3.062 123.308 120.200 0.077 0.000 2.340 257 E HA -0.207 4.108 4.350 -0.059 0.000 0.240 257 E C 0.891 177.513 176.600 0.036 0.000 1.154 257 E CA 0.868 57.302 56.400 0.058 0.000 0.717 257 E CB -1.673 28.046 29.700 0.032 0.000 1.250 257 E HN 0.983 nan 8.360 nan 0.000 0.386 258 S N -3.083 112.642 115.700 0.042 0.000 3.358 258 S HA -0.239 4.196 4.470 -0.059 0.000 0.309 258 S C 0.356 174.970 174.600 0.023 0.000 1.247 258 S CA 1.141 59.360 58.200 0.031 0.000 0.961 258 S CB -0.731 62.483 63.200 0.023 0.000 1.074 258 S HN 0.295 nan 8.310 nan 0.000 0.625 259 V N 1.821 121.751 119.914 0.025 0.000 2.435 259 V HA 0.409 4.494 4.120 -0.059 0.000 0.290 259 V C -2.188 173.914 176.094 0.014 0.000 1.030 259 V CA -2.132 60.178 62.300 0.018 0.000 0.881 259 V CB 1.550 33.383 31.823 0.017 0.000 0.983 259 V HN -0.074 nan 8.190 nan 0.000 0.445 260 P HA 0.217 nan 4.420 nan 0.000 0.268 260 P C -0.138 177.163 177.300 0.001 0.000 1.204 260 P CA 0.312 63.413 63.100 0.002 0.000 0.768 260 P CB 0.451 32.143 31.700 -0.013 0.000 0.842 261 T N -0.270 114.279 114.554 -0.010 0.000 2.858 261 T HA 0.422 4.736 4.350 -0.059 0.000 0.285 261 T C 0.298 175.021 174.700 0.039 0.000 1.052 261 T CA -0.458 61.593 62.100 -0.081 0.000 1.009 261 T CB 0.817 69.540 68.868 -0.242 0.000 1.241 261 T HN 0.375 nan 8.240 nan 0.000 0.542 262 Y N -0.096 120.278 120.300 0.123 0.000 2.466 262 Y HA 0.551 5.069 4.550 -0.054 0.000 0.272 262 Y C 0.221 176.173 175.900 0.087 0.000 1.169 262 Y CA -1.171 57.042 58.100 0.189 0.000 1.285 262 Y CB -0.737 37.790 38.460 0.112 0.000 1.078 262 Y HN 0.327 nan 8.280 nan 0.000 0.523 263 L N 2.120 123.228 121.223 -0.192 0.000 2.369 263 L HA 0.173 4.478 4.340 -0.059 0.000 0.279 263 L C -0.176 176.428 176.870 -0.442 0.000 1.108 263 L CA -0.308 54.362 54.840 -0.284 0.000 0.852 263 L CB 0.366 42.182 42.059 -0.405 0.000 1.169 263 L HN 0.427 nan 8.230 nan 0.000 0.452 264 C N 5.211 124.159 119.300 -0.587 0.000 2.298 264 C HA 0.605 5.030 4.460 -0.059 0.000 0.323 264 C C 0.163 174.703 174.990 -0.751 0.000 1.284 264 C CA -0.491 57.899 59.018 -1.046 0.000 1.577 264 C CB 0.861 27.698 27.740 -1.505 0.000 2.249 264 C HN 0.564 nan 8.230 nan 0.000 0.497 265 V N 7.668 127.170 119.914 -0.686 0.000 2.350 265 V HA 0.301 4.386 4.120 -0.059 0.000 0.276 265 V C -0.675 175.140 176.094 -0.465 0.000 1.028 265 V CA -0.263 61.772 62.300 -0.442 0.000 0.860 265 V CB 0.471 32.101 31.823 -0.323 0.000 0.990 265 V HN 0.825 nan 8.190 nan 0.000 0.453 266 Y N 3.075 123.244 120.300 -0.218 0.000 2.327 266 Y HA 0.455 4.971 4.550 -0.057 0.000 0.336 266 Y C 0.914 176.730 175.900 -0.141 0.000 1.035 266 Y CA -0.254 57.736 58.100 -0.183 0.000 1.165 266 Y CB 1.483 39.830 38.460 -0.187 0.000 1.181 266 Y HN 0.667 nan 8.280 nan 0.000 0.494 267 S N 4.129 119.828 115.700 -0.001 0.000 2.454 267 S HA 0.785 5.220 4.470 -0.059 0.000 0.306 267 S C -0.855 173.734 174.600 -0.018 0.000 1.100 267 S CA -0.800 57.390 58.200 -0.017 0.000 1.087 267 S CB 0.755 63.933 63.200 -0.036 0.000 1.019 267 S HN 0.544 nan 8.310 nan 0.000 0.480 268 I N 2.045 122.597 120.570 -0.029 0.000 2.404 268 I HA 0.562 4.697 4.170 -0.059 0.000 0.293 268 I C -0.397 175.729 176.117 0.016 0.000 0.992 268 I CA -0.618 60.640 61.300 -0.070 0.000 1.149 268 I CB 1.800 39.639 38.000 -0.269 0.000 1.315 268 I HN 0.516 nan 8.210 nan 0.000 0.446 269 Q N 3.648 123.480 119.800 0.054 0.000 2.331 269 Q HA 0.434 4.739 4.340 -0.059 0.000 0.272 269 Q C -0.707 175.381 176.000 0.147 0.000 1.062 269 Q CA -0.640 55.222 55.803 0.099 0.000 0.806 269 Q CB 2.296 31.068 28.738 0.056 0.000 1.312 269 Q HN 0.787 nan 8.270 nan 0.000 0.431 270 T N -0.100 114.564 114.554 0.183 0.000 2.882 270 T HA 0.485 4.800 4.350 -0.059 0.000 0.287 270 T C 0.396 175.109 174.700 0.022 0.000 0.992 270 T CA -0.678 61.498 62.100 0.127 0.000 1.076 270 T CB 0.628 69.614 68.868 0.197 0.000 0.961 270 T HN 0.595 nan 8.240 nan 0.000 0.490 271 N N 0.000 118.668 118.700 -0.054 0.000 1.763 271 N HA 0.000 4.705 4.740 -0.059 0.000 0.220 271 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 271 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 271 N HN 0.000 nan 8.380 nan 0.000 0.667